Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(15,17)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=17/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=17/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.88889 1.26667 0. C -1.96037 0.3166 -0.33735 C -2.26089 -1.10528 -0.205 C -3.4773 -1.54352 0.25378 H -0.51834 1.76639 -1.0992 H -2.77965 2.30614 -0.28666 C -0.71546 0.69884 -0.99449 C -1.27963 -2.05392 -0.72649 H -4.09284 -0.9684 0.93773 C -0.12649 -1.63795 -1.30207 C 0.16499 -0.22672 -1.44391 H -1.50798 -3.11313 -0.61503 H 0.61284 -2.34714 -1.67474 H 1.10192 0.0549 -1.91916 O -4.30447 0.68775 -1.40471 O -6.10056 -1.14968 -1.01885 S -4.82929 -0.6673 -1.45484 H -3.71299 1.09363 0.68248 H -3.73506 -2.59481 0.27336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888889 1.266667 0.000000 2 6 0 -1.960373 0.316604 -0.337346 3 6 0 -2.260889 -1.105284 -0.204995 4 6 0 -3.477303 -1.543521 0.253783 5 1 0 -0.518345 1.766395 -1.099204 6 1 0 -2.779647 2.306138 -0.286661 7 6 0 -0.715463 0.698840 -0.994494 8 6 0 -1.279631 -2.053923 -0.726494 9 1 0 -4.092843 -0.968404 0.937729 10 6 0 -0.126487 -1.637945 -1.302066 11 6 0 0.164990 -0.226721 -1.443907 12 1 0 -1.507980 -3.113125 -0.615032 13 1 0 0.612841 -2.347143 -1.674741 14 1 0 1.101923 0.054905 -1.919158 15 8 0 -4.304468 0.687754 -1.404706 16 8 0 -6.100563 -1.149681 -1.018846 17 16 0 -4.829294 -0.667304 -1.454843 18 1 0 -3.712990 1.093629 0.682483 19 1 0 -3.735058 -2.594812 0.273360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370607 0.000000 3 C 2.462226 1.459312 0.000000 4 C 2.882324 2.471958 1.371930 0.000000 5 H 2.660349 2.182147 3.476005 4.641288 0.000000 6 H 1.083793 2.152214 3.451605 3.949516 2.462729 7 C 2.456670 1.458680 2.503301 3.770164 1.090639 8 C 3.760827 2.496847 1.461076 2.459922 3.913221 9 H 2.706360 2.797229 2.163472 1.085095 4.940168 10 C 4.214619 2.848523 2.458244 3.695612 3.432818 11 C 3.693407 2.457000 2.862108 4.228760 2.135012 12 H 4.633331 3.470563 2.183215 2.663969 5.002351 13 H 5.303442 3.937716 3.458423 4.592852 4.304883 14 H 4.591091 3.456627 3.948784 5.314692 2.495354 15 O 2.076584 2.602267 2.971617 2.900582 3.948611 16 O 4.146280 4.444728 3.925229 2.942140 6.298501 17 S 3.101932 3.232272 2.889749 2.348412 4.963230 18 H 1.083913 2.171517 2.780545 2.682143 3.719244 19 H 3.962543 3.463930 2.149579 1.082605 5.590286 6 7 8 9 10 6 H 0.000000 7 C 2.710220 0.000000 8 C 4.631807 2.822732 0.000000 9 H 3.734466 4.233188 3.444147 0.000000 10 C 4.860668 2.429415 1.354275 4.604014 0.000000 11 C 4.052836 1.354191 2.437269 4.934716 1.447975 12 H 5.576143 3.911924 1.089255 3.700326 2.134642 13 H 5.923577 3.391923 2.136961 5.556022 1.090163 14 H 4.774901 2.138352 3.397264 6.016191 2.180719 15 O 2.488829 3.612389 4.138406 2.876568 4.782775 16 O 4.848429 5.693586 4.913706 2.809268 6.000683 17 S 3.795663 4.359114 3.879860 2.521393 4.804360 18 H 1.811228 3.457351 4.220608 2.112207 4.925742 19 H 5.024514 4.644734 2.705807 1.792930 4.052079 11 12 13 14 15 11 C 0.000000 12 H 3.437614 0.000000 13 H 2.179460 2.491504 0.000000 14 H 1.087667 4.306826 2.463488 0.000000 15 O 4.562221 4.784413 5.784760 5.467561 0.000000 16 O 6.347416 5.010988 6.850833 7.357812 2.598271 17 S 5.013692 4.209329 5.699741 5.993038 1.454008 18 H 4.615581 4.923657 6.009012 5.570536 2.207020 19 H 4.875165 2.453113 4.770814 5.935025 3.730331 16 17 18 19 16 O 0.000000 17 S 1.427903 0.000000 18 H 3.691540 2.985830 0.000000 19 H 3.058401 2.810574 3.711127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0117697 0.6909105 0.5919676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3250370344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372787052498E-02 A.U. after 21 cycles NFock= 20 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=5.68D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.55D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=4.80D-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 -- -1.16870 -1.10169 -1.08052 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74771 -0.71676 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59375 -0.56145 -0.54491 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51861 -0.51314 -0.49681 Alpha occ. eigenvalues -- -0.48164 -0.45782 -0.44369 -0.43623 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38035 -0.34386 -0.31281 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02281 0.03063 0.04076 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13865 0.14012 0.15608 Alpha virt. eigenvalues -- 0.16550 0.17957 0.18548 0.18985 0.20314 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21084 0.21235 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27919 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29982 0.33103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.088706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795332 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.543689 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856694 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852247 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 O 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 S 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 4.069663 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.259876 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821398 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.055030 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221231 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839406 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 O 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 S 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 0.858734 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845507 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638857 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633288 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801760 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852433 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823295 Mulliken charges: 1 1 C -0.088706 2 C -0.142855 3 C 0.204668 4 C -0.543689 5 H 0.143306 6 H 0.147753 7 C -0.069663 8 C -0.259876 9 H 0.178602 10 C -0.055030 11 C -0.221231 12 H 0.160594 13 H 0.141266 14 H 0.154493 15 O -0.638857 16 O -0.633288 17 S 1.198240 18 H 0.147567 19 H 0.176705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206615 2 C -0.142855 3 C 0.204668 4 C -0.188381 7 C 0.073643 8 C -0.099282 10 C 0.086237 11 C -0.066738 15 O -0.638857 16 O -0.633288 17 S 1.198240 APT charges: 1 1 C -0.088706 2 C -0.142855 3 C 0.204668 4 C -0.543689 5 H 0.143306 6 H 0.147753 7 C -0.069663 8 C -0.259876 9 H 0.178602 10 C -0.055030 11 C -0.221231 12 H 0.160594 13 H 0.141266 14 H 0.154493 15 O -0.638857 16 O -0.633288 17 S 1.198240 18 H 0.147567 19 H 0.176705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.206615 2 C -0.142855 3 C 0.204668 4 C -0.188381 7 C 0.073643 8 C -0.099282 10 C 0.086237 11 C -0.066738 15 O -0.638857 16 O -0.633288 17 S 1.198240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8221 Y= 0.5598 Z= -0.3788 Tot= 2.9019 N-N= 3.373250370344D+02 E-N=-6.031667142828D+02 KE=-3.430487444582D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.344 14.943 106.609 -18.756 -1.828 37.938 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091482 0.000010650 -0.000068471 2 6 0.000044849 -0.000055362 0.000000159 3 6 0.000035963 0.000017992 -0.000020891 4 6 -0.000049822 0.000018101 -0.000009848 5 1 0.000000834 0.000000197 0.000001153 6 1 0.000003621 0.000005288 0.000009794 7 6 -0.000016594 0.000006062 0.000013754 8 6 -0.000012408 0.000002379 0.000007546 9 1 0.000003974 -0.000003921 0.000000506 10 6 0.000009566 0.000013058 -0.000004315 11 6 0.000003066 -0.000018427 -0.000003137 12 1 -0.000000033 0.000000239 -0.000000532 13 1 -0.000000447 0.000000120 -0.000000364 14 1 0.000000132 0.000000145 0.000000087 15 8 0.000056007 0.000075253 0.000034979 16 8 0.000000694 -0.000001877 0.000007532 17 16 0.000005477 -0.000070357 0.000018929 18 1 0.000008573 -0.000003728 0.000017264 19 1 -0.000001968 0.000004188 -0.000004146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091482 RMS 0.000026683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2695 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 -0.012232 1.760955 0.853808 2 6 0 0.931424 0.813229 0.528719 3 6 0 0.632356 -0.604177 0.661298 4 6 0 -0.594841 -1.039655 1.108929 5 1 0 2.372042 2.265730 -0.228795 6 1 0 0.092812 2.798663 0.557616 7 6 0 2.174795 1.198228 -0.124448 8 6 0 1.612489 -1.553169 0.144136 9 1 0 -1.197699 -0.471611 1.810702 10 6 0 2.766919 -1.136900 -0.432000 11 6 0 3.057693 0.272556 -0.573536 12 1 0 1.384823 -2.612398 0.255853 13 1 0 3.505710 -1.847095 -0.803999 14 1 0 3.994727 0.556033 -1.047324 15 8 0 -1.398977 1.190528 -0.522745 16 8 0 -3.206478 -0.647068 -0.148433 17 16 0 -1.930121 -0.169389 -0.579414 18 1 0 -0.818666 1.591384 1.559240 19 1 0 -0.849563 -2.091874 1.129081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376355 0.000000 3 C 2.458942 1.454668 0.000000 4 C 2.871922 2.469678 1.376962 0.000000 5 H 2.666756 2.181505 3.472051 4.638693 0.000000 6 H 1.084253 2.155471 3.446908 3.938211 2.469281 7 C 2.461043 1.456304 2.499036 3.768318 1.090575 8 C 3.758559 2.492306 1.459008 2.463092 3.911520 9 H 2.702836 2.797760 2.165133 1.085632 4.939193 10 C 4.215986 2.845175 2.456716 3.699371 3.431488 11 C 3.698254 2.455262 2.859325 4.230082 2.135816 12 H 4.629851 3.466258 2.182555 2.668394 5.000561 13 H 5.304928 3.934515 3.456604 4.596278 4.304811 14 H 4.595852 3.454545 3.946012 5.315992 2.495227 15 O 2.035521 2.584318 2.957910 2.877970 3.932309 16 O 4.123866 4.439959 3.923537 2.925018 6.293706 17 S 3.075492 3.222102 2.880051 2.321818 4.955941 18 H 1.084769 2.174928 2.780692 2.678664 3.719197 19 H 3.952365 3.460054 2.151313 1.082799 5.586706 6 7 8 9 10 6 H 0.000000 7 C 2.713164 0.000000 8 C 4.628048 2.821083 0.000000 9 H 3.732336 4.231652 3.441564 0.000000 10 C 4.859922 2.428584 1.355700 4.603315 0.000000 11 C 4.056013 1.355750 2.436584 4.934241 1.446080 12 H 5.571349 3.910186 1.089164 3.697289 2.135515 13 H 5.923254 3.392214 2.137672 5.554338 1.090217 14 H 4.778091 2.139221 3.397553 6.015450 2.179944 15 O 2.445141 3.595907 4.128139 2.871966 4.772823 16 O 4.822539 5.688918 4.912133 2.811439 6.000151 17 S 3.767550 4.350599 3.871493 2.518022 4.797915 18 H 1.814268 3.456904 4.219151 2.112544 4.925950 19 H 5.013183 4.641428 2.705923 1.791943 4.053134 11 12 13 14 15 11 C 0.000000 12 H 3.436471 0.000000 13 H 2.178704 2.491412 0.000000 14 H 1.087596 4.306834 2.464421 0.000000 15 O 4.550512 4.776819 5.776003 5.456171 0.000000 16 O 6.345570 5.010590 6.850058 7.356140 2.604597 17 S 5.007359 4.201764 5.693276 5.987403 1.461061 18 H 4.616731 4.921987 6.009015 5.570895 2.198206 19 H 4.874022 2.454782 4.771281 5.934248 3.715447 16 17 18 19 16 O 0.000000 17 S 1.429338 0.000000 18 H 3.691675 2.984878 0.000000 19 H 3.045415 2.789715 3.708420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0257717 0.6935495 0.5933752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6780945483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 5.466676 0.944863 1.642784 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.393546382463E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.33D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.64D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002721765 -0.000542533 -0.002001148 2 6 0.000285482 -0.000812362 -0.000504410 3 6 0.000486455 0.000361634 -0.000552582 4 6 -0.001764829 0.000557447 -0.001659470 5 1 -0.000024972 -0.000005556 0.000007322 6 1 -0.000151404 -0.000069742 -0.000165840 7 6 -0.000500845 0.000003537 0.000228361 8 6 -0.000281488 0.000154561 0.000269799 9 1 0.000122214 -0.000121205 0.000044209 10 6 0.000170786 0.000296409 0.000018021 11 6 0.000018841 -0.000274032 0.000085305 12 1 -0.000004043 0.000009274 0.000009577 13 1 -0.000005802 0.000003406 0.000008381 14 1 -0.000005760 0.000012089 0.000018481 15 8 0.002366020 0.001125738 0.002132129 16 8 0.000129814 0.000377466 0.000192774 17 16 0.001733636 -0.001154591 0.001889520 18 1 0.000196699 0.000054170 0.000071073 19 1 -0.000049039 0.000024292 -0.000091499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721765 RMS 0.000836627 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 = 0.000003715 at pt 44 Maximum DWI gradient std dev = 0.069173757 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 0.26933 # 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 -0.029750 1.755265 0.838078 2 6 0 0.931195 0.809421 0.525560 3 6 0 0.633552 -0.602450 0.658145 4 6 0 -0.605762 -1.035016 1.095476 5 1 0 2.369795 2.265083 -0.227609 6 1 0 0.074925 2.791869 0.536093 7 6 0 2.172170 1.197741 -0.123216 8 6 0 1.611419 -1.552040 0.145580 9 1 0 -1.193191 -0.475506 1.817346 10 6 0 2.767508 -1.135471 -0.431638 11 6 0 3.057572 0.271536 -0.572755 12 1 0 1.384344 -2.611312 0.256977 13 1 0 3.505187 -1.847070 -0.803332 14 1 0 3.994299 0.557243 -1.045648 15 8 0 -1.386088 1.195153 -0.510321 16 8 0 -3.205898 -0.645071 -0.147332 17 16 0 -1.924733 -0.171715 -0.573950 18 1 0 -0.814907 1.590630 1.569244 19 1 0 -0.855416 -2.088616 1.118419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384090 0.000000 3 C 2.455843 1.448982 0.000000 4 C 2.860719 2.467587 1.383572 0.000000 5 H 2.674588 2.180777 3.467253 4.636286 0.000000 6 H 1.084758 2.159493 3.442144 3.926995 2.475312 7 C 2.466449 1.453177 2.493704 3.766606 1.090492 8 C 3.756496 2.486682 1.456252 2.466883 3.909582 9 H 2.699796 2.798707 2.167222 1.085919 4.938374 10 C 4.218197 2.840929 2.454691 3.704203 3.429807 11 C 3.704519 2.452977 2.855668 4.232032 2.136912 12 H 4.626482 3.461054 2.181778 2.673633 4.998517 13 H 5.307242 3.930436 3.454169 4.600522 4.304692 14 H 4.601809 3.451796 3.942387 5.317919 2.494979 15 O 1.992877 2.567419 2.945443 2.856772 3.915525 16 O 4.101288 4.436650 3.923262 2.908150 6.289976 17 S 3.049268 3.213701 2.872005 2.296074 4.949839 18 H 1.085439 2.179090 2.781678 2.676232 3.718319 19 H 3.941540 3.455731 2.153501 1.083017 5.582873 6 7 8 9 10 6 H 0.000000 7 C 2.715578 0.000000 8 C 4.624160 2.819218 0.000000 9 H 3.731683 4.229798 3.437960 0.000000 10 C 4.859064 2.427639 1.357663 4.602241 0.000000 11 C 4.059286 1.357895 2.435733 4.933522 1.443510 12 H 5.566583 3.908210 1.089050 3.693252 2.136689 13 H 5.922880 3.392693 2.138652 5.551927 1.090275 14 H 4.780894 2.140391 3.397972 6.014429 2.178831 15 O 2.403964 3.579253 4.118535 2.871645 4.763440 16 O 4.800357 5.685081 4.910696 2.817747 6.000241 17 S 3.743482 4.343177 3.863599 2.519075 4.792306 18 H 1.817189 3.455634 4.217850 2.115082 4.926343 19 H 5.002376 4.637680 2.705477 1.790172 4.054224 11 12 13 14 15 11 C 0.000000 12 H 3.434962 0.000000 13 H 2.177617 2.491244 0.000000 14 H 1.087526 4.306790 2.465495 0.000000 15 O 4.539062 4.770034 5.767629 5.444453 0.000000 16 O 6.344463 5.009979 6.849365 7.354955 2.613407 17 S 5.001983 4.194289 5.687131 5.982375 1.470550 18 H 4.617820 4.920881 6.009169 5.570818 2.192542 19 H 4.872562 2.455976 4.771407 5.933252 3.703721 16 17 18 19 16 O 0.000000 17 S 1.430892 0.000000 18 H 3.696191 2.988453 0.000000 19 H 3.034916 2.771653 3.706985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0388934 0.6959214 0.5946207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9929277261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000201 -0.000076 -0.000114 Rot= 1.000000 0.000029 0.000003 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467369376776E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.58D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.92D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.98D-07 Max=7.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=2.00D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.25D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006280053 -0.001660617 -0.005012045 2 6 0.000330463 -0.001556766 -0.001164059 3 6 0.000821875 0.000675060 -0.001192369 4 6 -0.003963925 0.001468250 -0.004187569 5 1 -0.000060464 -0.000016571 0.000025672 6 1 -0.000433751 -0.000162648 -0.000512082 7 6 -0.001017708 -0.000079232 0.000515674 8 6 -0.000524236 0.000385565 0.000584905 9 1 0.000223696 -0.000202150 0.000141865 10 6 0.000323414 0.000596806 0.000058071 11 6 0.000021865 -0.000526451 0.000225707 12 1 -0.000012398 0.000026067 0.000026212 13 1 -0.000016886 0.000003435 0.000015483 14 1 -0.000012358 0.000031372 0.000040482 15 8 0.005799305 0.002506246 0.005390077 16 8 0.000245721 0.000827421 0.000470662 17 16 0.004389718 -0.002455330 0.004635690 18 1 0.000302970 0.000064810 0.000187370 19 1 -0.000137247 0.000074733 -0.000249746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006280053 RMS 0.002006849 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 = 0.000005398 at pt 68 Maximum DWI gradient std dev = 0.037211740 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 0.53862 # 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 -0.047794 1.749774 0.822484 2 6 0 0.931551 0.805302 0.522316 3 6 0 0.635356 -0.600620 0.654856 4 6 0 -0.616902 -1.030406 1.082584 5 1 0 2.367680 2.264406 -0.226600 6 1 0 0.059000 2.785745 0.516831 7 6 0 2.169525 1.197305 -0.121760 8 6 0 1.610225 -1.550867 0.147167 9 1 0 -1.187375 -0.480294 1.825352 10 6 0 2.768283 -1.133888 -0.431406 11 6 0 3.057571 0.270209 -0.572055 12 1 0 1.383827 -2.610233 0.257888 13 1 0 3.504550 -1.847121 -0.802920 14 1 0 3.993789 0.558403 -1.044322 15 8 0 -1.372970 1.200788 -0.498064 16 8 0 -3.205565 -0.643398 -0.146233 17 16 0 -1.919745 -0.174368 -0.568799 18 1 0 -0.809632 1.591147 1.580153 19 1 0 -0.860248 -2.085657 1.109374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393286 0.000000 3 C 2.453395 1.442884 0.000000 4 C 2.849726 2.466056 1.391337 0.000000 5 H 2.683271 2.179984 3.462122 4.634381 0.000000 6 H 1.085387 2.164147 3.437835 3.916622 2.480825 7 C 2.472514 1.449511 2.487839 3.765279 1.090395 8 C 3.754905 2.480497 1.452958 2.471028 3.907653 9 H 2.697702 2.800091 2.169536 1.086170 4.937844 10 C 4.221142 2.836129 2.452288 3.709765 3.427949 11 C 3.711758 2.450292 2.851452 4.234523 2.138249 12 H 4.623632 3.455482 2.180902 2.679346 4.996479 13 H 5.310248 3.925801 3.451253 4.605270 4.304564 14 H 4.608549 3.448567 3.938224 5.320387 2.494663 15 O 1.949698 2.551158 2.933883 2.836955 3.898390 16 O 4.078873 4.434120 3.923805 2.891529 6.286720 17 S 3.023606 3.206272 2.864885 2.270962 4.944364 18 H 1.086104 2.183641 2.783524 2.675305 3.716578 19 H 3.931020 3.451496 2.156096 1.083277 5.579193 6 7 8 9 10 6 H 0.000000 7 C 2.717583 0.000000 8 C 4.620515 2.817373 0.000000 9 H 3.732652 4.227809 3.433511 0.000000 10 C 4.858281 2.426696 1.360043 4.600801 0.000000 11 C 4.062638 1.360477 2.434832 4.932583 1.440471 12 H 5.562266 3.906252 1.088931 3.688449 2.138093 13 H 5.922584 3.393346 2.139836 5.548890 1.090326 14 H 4.783390 2.141787 3.398535 6.013184 2.177471 15 O 2.364876 3.562428 4.109426 2.873803 4.754486 16 O 4.780801 5.681583 4.909319 2.826100 6.000730 17 S 3.722405 4.336297 3.855911 2.522284 4.787188 18 H 1.819956 3.453549 4.216800 2.119830 4.926831 19 H 4.992662 4.633903 2.704640 1.787966 4.055380 11 12 13 14 15 11 C 0.000000 12 H 3.433245 0.000000 13 H 2.176275 2.491007 0.000000 14 H 1.087472 4.306728 2.466612 0.000000 15 O 4.527819 4.763956 5.759591 5.432602 0.000000 16 O 6.343727 5.009418 6.848783 7.354018 2.623588 17 S 4.997133 4.186937 5.681187 5.977706 1.481561 18 H 4.618672 4.920491 6.009399 5.570214 2.188313 19 H 4.870997 2.456843 4.771292 5.932211 3.694247 16 17 18 19 16 O 0.000000 17 S 1.432440 0.000000 18 H 3.703254 2.994560 0.000000 19 H 3.026082 2.755327 3.707165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0512111 0.6981348 0.5957460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2805215581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000141 -0.000069 -0.000058 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615991958938E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.50D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.53D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.98D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.78D-09 Max=7.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011297534 -0.003148698 -0.009174449 2 6 0.000594485 -0.002638866 -0.002041799 3 6 0.001448895 0.001097626 -0.002097296 4 6 -0.006951501 0.002749718 -0.007406219 5 1 -0.000103560 -0.000033530 0.000046426 6 1 -0.000741690 -0.000281063 -0.000879041 7 6 -0.001696391 -0.000185231 0.001002982 8 6 -0.000877200 0.000719288 0.001054894 9 1 0.000391350 -0.000327364 0.000340189 10 6 0.000599088 0.001052961 0.000065638 11 6 0.000066232 -0.000980229 0.000380939 12 1 -0.000025841 0.000049989 0.000039431 13 1 -0.000036755 0.000000161 0.000015402 14 1 -0.000025178 0.000056632 0.000055996 15 8 0.010595703 0.005008406 0.009736713 16 8 0.000235360 0.001243795 0.000875936 17 16 0.007577509 -0.004628515 0.007981458 18 1 0.000471550 0.000105954 0.000421088 19 1 -0.000224522 0.000138967 -0.000418289 ------------------------------------------------------------------- Cartesian Forces: Max 0.011297534 RMS 0.003603304 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 = 0.000005505 at pt 68 Maximum DWI gradient std dev = 0.015897650 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 0.80797 # 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 -0.066284 1.744437 0.806994 2 6 0 0.932431 0.801036 0.519004 3 6 0 0.637653 -0.598835 0.651449 4 6 0 -0.628154 -1.025817 1.070293 5 1 0 2.365721 2.263725 -0.225709 6 1 0 0.044769 2.780258 0.499750 7 6 0 2.166888 1.196938 -0.120081 8 6 0 1.608910 -1.549675 0.148872 9 1 0 -1.180539 -0.485694 1.834187 10 6 0 2.769235 -1.132180 -0.431296 11 6 0 3.057677 0.268609 -0.571428 12 1 0 1.383300 -2.609196 0.258583 13 1 0 3.503809 -1.847243 -0.802744 14 1 0 3.993203 0.559525 -1.043338 15 8 0 -1.359711 1.207328 -0.485950 16 8 0 -3.205429 -0.642002 -0.145118 17 16 0 -1.915113 -0.177311 -0.563949 18 1 0 -0.803051 1.592671 1.591446 19 1 0 -0.864404 -2.082894 1.101497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403701 0.000000 3 C 2.451661 1.436688 0.000000 4 C 2.838896 2.465104 1.400005 0.000000 5 H 2.692728 2.179077 3.456858 4.632925 0.000000 6 H 1.086120 2.169248 3.434064 3.906988 2.485943 7 C 2.479169 1.445356 2.481656 3.764292 1.090287 8 C 3.753741 2.473957 1.449145 2.475460 3.905777 9 H 2.696326 2.801789 2.171979 1.086460 4.937452 10 C 4.224743 2.830944 2.449578 3.715957 3.425968 11 C 3.719845 2.447282 2.846823 4.237468 2.139816 12 H 4.621274 3.449751 2.179882 2.685500 4.994502 13 H 5.313848 3.920763 3.447904 4.610436 4.304448 14 H 4.615970 3.444933 3.933676 5.323315 2.494296 15 O 1.906080 2.535532 2.923245 2.818511 3.881049 16 O 4.056579 4.432301 3.925004 2.875219 6.283904 17 S 2.998461 3.199759 2.858582 2.246547 4.939494 18 H 1.086841 2.188313 2.786022 2.675569 3.713957 19 H 3.920738 3.447458 2.158970 1.083604 5.575686 6 7 8 9 10 6 H 0.000000 7 C 2.719280 0.000000 8 C 4.617139 2.815592 0.000000 9 H 3.734776 4.225599 3.428319 0.000000 10 C 4.857647 2.425792 1.362810 4.599030 0.000000 11 C 4.066130 1.363457 2.433909 4.931372 1.437026 12 H 5.558421 3.904363 1.088817 3.683077 2.139702 13 H 5.922433 3.394175 2.141205 5.545298 1.090361 14 H 4.785698 2.143391 3.399256 6.011675 2.175904 15 O 2.327719 3.545542 4.100826 2.877753 4.745997 16 O 4.763560 5.678390 4.907969 2.835888 6.001565 17 S 3.704026 4.329933 3.848407 2.527006 4.782520 18 H 1.822351 3.450575 4.215793 2.126270 4.927223 19 H 4.983868 4.630149 2.703535 1.785447 4.056680 11 12 13 14 15 11 C 0.000000 12 H 3.431358 0.000000 13 H 2.174711 2.490691 0.000000 14 H 1.087446 4.306667 2.467777 0.000000 15 O 4.516837 4.758602 5.751920 5.420702 0.000000 16 O 6.343299 5.008918 6.848280 7.353282 2.634931 17 S 4.992749 4.179732 5.675422 5.973352 1.493915 18 H 4.619132 4.920604 6.009508 5.568979 2.184933 19 H 4.869391 2.457575 4.771053 5.931192 3.686581 16 17 18 19 16 O 0.000000 17 S 1.433970 0.000000 18 H 3.712254 3.002540 0.000000 19 H 3.018379 2.740246 3.708583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0627457 0.7002017 0.5967570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5445222182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000092 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.860680288378E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.76D-07 Max=7.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.30D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.70D-08 Max=5.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=8.94D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.14D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017547594 -0.004918904 -0.014229197 2 6 0.001072818 -0.003898650 -0.003154389 3 6 0.002336739 0.001491871 -0.003247781 4 6 -0.010568317 0.004274810 -0.011061240 5 1 -0.000150980 -0.000053666 0.000065297 6 1 -0.001046310 -0.000404384 -0.001233508 7 6 -0.002498565 -0.000272456 0.001682194 8 6 -0.001340213 0.001113664 0.001671025 9 1 0.000622959 -0.000498368 0.000609967 10 6 0.001006806 0.001650615 0.000038696 11 6 0.000156411 -0.001635832 0.000551870 12 1 -0.000041074 0.000076215 0.000046590 13 1 -0.000064610 -0.000006842 0.000007853 14 1 -0.000044758 0.000086971 0.000062634 15 8 0.016511724 0.008658794 0.014954223 16 8 0.000103907 0.001622433 0.001388896 17 16 0.011085310 -0.007689896 0.011719460 18 1 0.000715771 0.000197249 0.000715193 19 1 -0.000310025 0.000206374 -0.000587782 ------------------------------------------------------------------- Cartesian Forces: Max 0.017547594 RMS 0.005546807 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 = 0.000003922 at pt 69 Maximum DWI gradient std dev = 0.008253389 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 1.07734 # 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 -0.085076 1.739168 0.791554 2 6 0 0.933633 0.796857 0.515604 3 6 0 0.640212 -0.597263 0.647945 4 6 0 -0.639391 -1.021276 1.058520 5 1 0 2.363885 2.263063 -0.224926 6 1 0 0.031922 2.775286 0.484523 7 6 0 2.164277 1.196648 -0.118225 8 6 0 1.607508 -1.548493 0.150669 9 1 0 -1.173032 -0.491516 1.843287 10 6 0 2.770332 -1.130396 -0.431266 11 6 0 3.057861 0.266809 -0.570843 12 1 0 1.382800 -2.608234 0.259095 13 1 0 3.502985 -1.847424 -0.802741 14 1 0 3.992551 0.560631 -1.042633 15 8 0 -1.346357 1.214632 -0.473919 16 8 0 -3.205441 -0.640789 -0.143982 17 16 0 -1.910735 -0.180504 -0.559325 18 1 0 -0.795440 1.595053 1.602523 19 1 0 -0.868181 -2.080296 1.094300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414873 0.000000 3 C 2.450627 1.430797 0.000000 4 C 2.828178 2.464705 1.409164 0.000000 5 H 2.702796 2.178019 3.451727 4.631823 0.000000 6 H 1.086967 2.174449 3.430861 3.897951 2.490731 7 C 2.486285 1.440853 2.475461 3.763572 1.090169 8 C 3.752904 2.467378 1.444917 2.480062 3.903990 9 H 2.695504 2.803692 2.174369 1.086867 4.937104 10 C 4.228834 2.825656 2.446700 3.722577 3.423936 11 C 3.728541 2.444107 2.842022 4.240714 2.141562 12 H 4.619315 3.444153 2.178680 2.691983 4.992628 13 H 5.317856 3.915587 3.444251 4.615852 4.304360 14 H 4.623876 3.441059 3.928988 5.326552 2.493886 15 O 1.862093 2.520326 2.913416 2.801330 3.863561 16 O 4.034366 4.431006 3.926587 2.859265 6.281426 17 S 2.973726 3.193922 2.852809 2.222755 4.935101 18 H 1.087684 2.192761 2.789008 2.676840 3.710410 19 H 3.910654 3.443753 2.161913 1.084042 5.572376 6 7 8 9 10 6 H 0.000000 7 C 2.720724 0.000000 8 C 4.614000 2.813912 0.000000 9 H 3.737667 4.223158 3.422509 0.000000 10 C 4.857151 2.424961 1.365874 4.596943 0.000000 11 C 4.069712 1.366732 2.432987 4.929862 1.433296 12 H 5.554996 3.902589 1.088715 3.677287 2.141459 13 H 5.922396 3.395155 2.142705 5.541218 1.090368 14 H 4.787847 2.145142 3.400118 6.009892 2.174204 15 O 2.292140 3.528653 4.092712 2.882781 4.737943 16 O 4.748169 5.675448 4.906651 2.846438 6.002675 17 S 3.687849 4.323985 3.841032 2.532486 4.778189 18 H 1.824116 3.446683 4.214727 2.134084 4.927383 19 H 4.975810 4.626487 2.702275 1.782733 4.058132 11 12 13 14 15 11 C 0.000000 12 H 3.429358 0.000000 13 H 2.172992 2.490284 0.000000 14 H 1.087457 4.306623 2.468998 0.000000 15 O 4.506095 4.753936 5.744599 5.408797 0.000000 16 O 6.343098 5.008519 6.847840 7.352692 2.647195 17 S 4.988704 4.172656 5.669766 5.969226 1.507389 18 H 4.619056 4.921092 6.009359 5.567022 2.181706 19 H 4.867793 2.458293 4.770754 5.930235 3.680286 16 17 18 19 16 O 0.000000 17 S 1.435491 0.000000 18 H 3.722550 3.011656 0.000000 19 H 3.011363 2.725914 3.711034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0735961 0.7021578 0.5976711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7913789473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000056 -0.000053 0.000003 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121436204490E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.27D-06 Max=7.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.07D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.86D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024237536 -0.006821491 -0.019619485 2 6 0.001597750 -0.005003500 -0.004415157 3 6 0.003235973 0.001657836 -0.004519881 4 6 -0.014299038 0.005833957 -0.014711211 5 1 -0.000196545 -0.000072118 0.000080498 6 1 -0.001316289 -0.000515687 -0.001533343 7 6 -0.003310625 -0.000307304 0.002464978 8 6 -0.001846088 0.001492058 0.002353874 9 1 0.000875227 -0.000687617 0.000875530 10 6 0.001494885 0.002288364 0.000001596 11 6 0.000274611 -0.002382767 0.000740806 12 1 -0.000052443 0.000098147 0.000047549 13 1 -0.000096184 -0.000017239 -0.000004466 14 1 -0.000069432 0.000120011 0.000061254 15 8 0.022807744 0.013010725 0.020489441 16 8 -0.000090212 0.001989392 0.001952486 17 16 0.014631196 -0.011282780 0.015514185 18 1 0.000999099 0.000328603 0.000986255 19 1 -0.000402093 0.000271408 -0.000764911 ------------------------------------------------------------------- Cartesian Forces: Max 0.024237536 RMS 0.007614764 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 = 0.000001795 at pt 25 Maximum DWI gradient std dev = 0.005477819 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.34673 # 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 -0.104026 1.733848 0.776080 2 6 0 0.934920 0.792987 0.512098 3 6 0 0.642767 -0.596041 0.644364 4 6 0 -0.650495 -1.016782 1.047123 5 1 0 2.362142 2.262439 -0.224222 6 1 0 0.020118 2.770676 0.470771 7 6 0 2.161722 1.196436 -0.116248 8 6 0 1.606069 -1.547352 0.152524 9 1 0 -1.165222 -0.497562 1.852113 10 6 0 2.771529 -1.128595 -0.431269 11 6 0 3.058092 0.264904 -0.570260 12 1 0 1.382363 -2.607367 0.259473 13 1 0 3.502102 -1.847652 -0.802847 14 1 0 3.991843 0.561746 -1.042129 15 8 0 -1.332948 1.222539 -0.461892 16 8 0 -3.205545 -0.639664 -0.142822 17 16 0 -1.906491 -0.183903 -0.554829 18 1 0 -0.787122 1.598117 1.612839 19 1 0 -0.871879 -2.077805 1.087297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426293 0.000000 3 C 2.450190 1.425569 0.000000 4 C 2.817456 2.464763 1.418367 0.000000 5 H 2.713300 2.176791 3.446970 4.630939 0.000000 6 H 1.087951 2.179409 3.428208 3.889312 2.495275 7 C 2.493727 1.436187 2.469560 3.763021 1.090042 8 C 3.752269 2.461082 1.440434 2.484732 3.902319 9 H 2.695028 2.805665 2.176507 1.087448 4.936707 10 C 4.233213 2.820560 2.443814 3.729396 3.421926 11 C 3.737569 2.440949 2.837311 4.244086 2.143417 12 H 4.617617 3.438959 2.177287 2.698678 4.990886 13 H 5.322059 3.910561 3.440458 4.621342 4.304319 14 H 4.632046 3.437132 3.924416 5.329918 2.493442 15 O 1.817762 2.505273 2.904219 2.785216 3.845981 16 O 4.012152 4.429995 3.928241 2.843672 6.279170 17 S 2.949232 3.188458 2.847217 2.199424 4.931037 18 H 1.088673 2.196654 2.792285 2.678880 3.705939 19 H 3.900661 3.440469 2.164710 1.084617 5.569264 6 7 8 9 10 6 H 0.000000 7 C 2.722001 0.000000 8 C 4.611062 2.812358 0.000000 9 H 3.740925 4.220501 3.416244 0.000000 10 C 4.856774 2.424226 1.369112 4.594567 0.000000 11 C 4.073319 1.370167 2.432089 4.928045 1.429432 12 H 5.551911 3.900959 1.088630 3.671236 2.143286 13 H 5.922438 3.396249 2.144261 5.536739 1.090344 14 H 4.789868 2.146959 3.401089 6.007836 2.172457 15 O 2.257737 3.511818 4.085049 2.888165 4.730275 16 O 4.734113 5.672700 4.905381 2.857075 6.003972 17 S 3.673312 4.318338 3.833722 2.537958 4.774053 18 H 1.825062 3.441913 4.213533 2.142915 4.927203 19 H 4.968253 4.622976 2.701001 1.779933 4.059737 11 12 13 14 15 11 C 0.000000 12 H 3.427312 0.000000 13 H 2.171206 2.489776 0.000000 14 H 1.087505 4.306603 2.470284 0.000000 15 O 4.495558 4.749891 5.737598 5.396918 0.000000 16 O 6.343035 5.008254 6.847438 7.352179 2.660118 17 S 4.984852 4.165673 5.664138 5.965216 1.521732 18 H 4.618338 4.921825 6.008852 5.564299 2.177956 19 H 4.866256 2.459133 4.770464 5.929374 3.674894 16 17 18 19 16 O 0.000000 17 S 1.437014 0.000000 18 H 3.733467 3.021153 0.000000 19 H 3.004570 2.711801 3.714267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0839274 0.7040470 0.5985127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0290495515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167514108123E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.07D-04 Max=5.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.86D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.66D-08 Max=4.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.04D-08 Max=1.21D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.09D-09 Max=1.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030285279 -0.008691291 -0.024628502 2 6 0.001893159 -0.005614555 -0.005670938 3 6 0.003797806 0.001465022 -0.005730884 4 6 -0.017502148 0.007210327 -0.017915653 5 1 -0.000233804 -0.000084158 0.000092673 6 1 -0.001523726 -0.000603175 -0.001747473 7 6 -0.003980456 -0.000282040 0.003211069 8 6 -0.002279200 0.001767310 0.002980022 9 1 0.001089675 -0.000856707 0.001054489 10 6 0.001963934 0.002820082 -0.000003930 11 6 0.000386968 -0.003039789 0.000952363 12 1 -0.000054628 0.000110186 0.000045013 13 1 -0.000125309 -0.000029666 -0.000016805 14 1 -0.000095803 0.000152318 0.000055972 15 8 0.028504076 0.017329175 0.025614541 16 8 -0.000260941 0.002385350 0.002491946 17 16 0.017950029 -0.014840634 0.019024386 18 1 0.001263233 0.000471870 0.001145808 19 1 -0.000507586 0.000330372 -0.000954099 ------------------------------------------------------------------- Cartesian Forces: Max 0.030285279 RMS 0.009513937 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 = 0.000005031 at pt 27 Maximum DWI gradient std dev = 0.004441030 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 1.61613 # 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 -0.123003 1.728373 0.760497 2 6 0 0.936070 0.789572 0.508467 3 6 0 0.645093 -0.595237 0.640714 4 6 0 -0.661386 -1.012320 1.035947 5 1 0 2.360469 2.261868 -0.223556 6 1 0 0.009092 2.766307 0.458162 7 6 0 2.159251 1.196292 -0.114194 8 6 0 1.604645 -1.546280 0.154403 9 1 0 -1.157426 -0.503671 1.860232 10 6 0 2.772783 -1.126832 -0.431262 11 6 0 3.058344 0.262981 -0.569645 12 1 0 1.382022 -2.606611 0.259770 13 1 0 3.501185 -1.847923 -0.803007 14 1 0 3.991085 0.562889 -1.041749 15 8 0 -1.319533 1.230906 -0.449807 16 8 0 -3.205685 -0.638537 -0.141634 17 16 0 -1.902264 -0.187473 -0.550360 18 1 0 -0.778420 1.601675 1.621966 19 1 0 -0.875750 -2.075357 1.080100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437533 0.000000 3 C 2.450201 1.421216 0.000000 4 C 2.806622 2.465140 1.427254 0.000000 5 H 2.724080 2.175413 3.442750 4.630147 0.000000 6 H 1.089111 2.183872 3.426048 3.880902 2.499634 7 C 2.501376 1.431538 2.464171 3.762551 1.089908 8 C 3.751729 2.455312 1.435869 2.489403 3.900783 9 H 2.694711 2.807574 2.178229 1.088221 4.936189 10 C 4.237695 2.815886 2.441063 3.736218 3.420005 11 C 3.746681 2.437964 2.832894 4.247435 2.145310 12 H 4.616050 3.434354 2.175731 2.705500 4.989293 13 H 5.326272 3.905913 3.436686 4.626767 4.304343 14 H 4.640276 3.433318 3.920153 5.333253 2.492965 15 O 1.773132 2.490143 2.895478 2.769962 3.828379 16 O 3.989866 4.429025 3.929686 2.828404 6.277032 17 S 2.924822 3.183061 2.841471 2.176355 4.927166 18 H 1.089840 2.199742 2.795652 2.681434 3.700598 19 H 3.890648 3.437627 2.167205 1.085334 5.566341 6 7 8 9 10 6 H 0.000000 7 C 2.723182 0.000000 8 C 4.608303 2.810949 0.000000 9 H 3.744238 4.217651 3.409680 0.000000 10 C 4.856500 2.423605 1.372401 4.591929 0.000000 11 C 4.076881 1.373634 2.431237 4.925928 1.425579 12 H 5.549103 3.899488 1.088561 3.665056 2.145107 13 H 5.922531 3.397424 2.145806 5.531953 1.090291 14 H 4.791768 2.148760 3.402127 6.005515 2.170740 15 O 2.224210 3.495108 4.077824 2.893322 4.722957 16 O 4.720965 5.670087 4.904172 2.867232 6.005364 17 S 3.659948 4.312883 3.826416 2.542777 4.769973 18 H 1.825098 3.436350 4.212168 2.152417 4.926615 19 H 4.960994 4.619660 2.699851 1.777117 4.061490 11 12 13 14 15 11 C 0.000000 12 H 3.425280 0.000000 13 H 2.169443 2.489167 0.000000 14 H 1.087581 4.306610 2.471642 0.000000 15 O 4.485203 4.746413 5.730904 5.385100 0.000000 16 O 6.343026 5.008143 6.847052 7.351675 2.673454 17 S 4.981056 4.158735 5.658461 5.961214 1.536713 18 H 4.616927 4.922678 6.007931 5.560812 2.173135 19 H 4.864831 2.460225 4.770259 5.928631 3.670005 16 17 18 19 16 O 0.000000 17 S 1.438548 0.000000 18 H 3.744389 3.030359 0.000000 19 H 2.997613 2.697450 3.718019 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0939165 0.7059108 0.5993060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2649813056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000021 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.222595020678E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.30D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.27D-05 Max=9.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.80D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.72D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=9.06D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.68D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034789963 -0.010341423 -0.028626812 2 6 0.001763673 -0.005610295 -0.006783420 3 6 0.003804538 0.000946478 -0.006743149 4 6 -0.019740711 0.008252245 -0.020399997 5 1 -0.000258579 -0.000087585 0.000104263 6 1 -0.001649301 -0.000659630 -0.001861926 7 6 -0.004404053 -0.000209739 0.003799804 8 6 -0.002547167 0.001882218 0.003446200 9 1 0.001221945 -0.000976502 0.001101662 10 6 0.002323507 0.003138311 0.000056630 11 6 0.000463760 -0.003459532 0.001188105 12 1 -0.000045184 0.000109874 0.000043214 13 1 -0.000146652 -0.000042006 -0.000024381 14 1 -0.000119927 0.000180655 0.000052068 15 8 0.032765413 0.020930956 0.029681981 16 8 -0.000329767 0.002843250 0.002946569 17 16 0.020859258 -0.017873686 0.022019298 18 1 0.001455123 0.000596463 0.001149493 19 1 -0.000625914 0.000379949 -0.001149602 ------------------------------------------------------------------- Cartesian Forces: Max 0.034789963 RMS 0.011003920 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 = 0.000006937 at pt 28 Maximum DWI gradient std dev = 0.003703404 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 1.88554 # 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 -0.141880 1.722690 0.744781 2 6 0 0.936916 0.786667 0.504683 3 6 0 0.647029 -0.594856 0.636974 4 6 0 -0.672041 -1.007873 1.024835 5 1 0 2.358852 2.261358 -0.222880 6 1 0 -0.001307 2.762117 0.446464 7 6 0 2.156882 1.196211 -0.112099 8 6 0 1.603273 -1.545301 0.156282 9 1 0 -1.149884 -0.509737 1.867346 10 6 0 2.774058 -1.125148 -0.431204 11 6 0 3.058597 0.261112 -0.568964 12 1 0 1.381808 -2.605976 0.260039 13 1 0 3.500257 -1.848230 -0.803170 14 1 0 3.990279 0.564075 -1.041421 15 8 0 -1.306188 1.239613 -0.437644 16 8 0 -3.205808 -0.637331 -0.140411 17 16 0 -1.897950 -0.191197 -0.545822 18 1 0 -0.769614 1.605564 1.629625 19 1 0 -0.879983 -2.072898 1.072429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448305 0.000000 3 C 2.450514 1.417794 0.000000 4 C 2.795617 2.465699 1.435606 0.000000 5 H 2.734994 2.173929 3.439134 4.629360 0.000000 6 H 1.090487 2.187705 3.424309 3.872624 2.503823 7 C 2.509129 1.427047 2.459407 3.762101 1.089772 8 C 3.751221 2.450202 1.431368 2.494046 3.899399 9 H 2.694430 2.809314 2.179440 1.089174 4.935508 10 C 4.242148 2.811764 2.438539 3.742914 3.418219 11 C 3.755688 2.435253 2.828892 4.250668 2.147184 12 H 4.614537 3.430423 2.174071 2.712405 4.987862 13 H 5.330365 3.901780 3.433057 4.632049 4.304446 14 H 4.648403 3.429725 3.916306 5.336446 2.492456 15 O 1.728324 2.474804 2.887064 2.755391 3.810853 16 O 3.967483 4.427875 3.930710 2.813375 6.274922 17 S 2.900414 3.177459 2.835289 2.153317 4.923381 18 H 1.091200 2.201892 2.798942 2.684277 3.694474 19 H 3.880546 3.435196 2.169331 1.086179 5.563601 6 7 8 9 10 6 H 0.000000 7 C 2.724304 0.000000 8 C 4.605727 2.809696 0.000000 9 H 3.747421 4.214636 3.402941 0.000000 10 C 4.856313 2.423106 1.375647 4.589051 0.000000 11 C 4.080334 1.377035 2.430448 4.923528 1.421850 12 H 5.546546 3.898185 1.088506 3.658841 2.146865 13 H 5.922654 3.398655 2.147292 5.526938 1.090216 14 H 4.793532 2.150484 3.403198 6.002939 2.169109 15 O 2.191433 3.478608 4.071051 2.897868 4.715988 16 O 4.708449 5.667549 4.903030 2.876490 6.006774 17 S 3.647458 4.307514 3.819046 2.546458 4.765823 18 H 1.824221 3.430095 4.210615 2.162317 4.925588 19 H 4.953915 4.616571 2.698935 1.774320 4.063393 11 12 13 14 15 11 C 0.000000 12 H 3.423312 0.000000 13 H 2.167773 2.488458 0.000000 14 H 1.087673 4.306639 2.473075 0.000000 15 O 4.475048 4.743484 5.724535 5.373403 0.000000 16 O 6.342999 5.008208 6.846666 7.351113 2.686973 17 S 4.977196 4.151792 5.652666 5.957122 1.552129 18 H 4.614818 4.923561 6.006579 5.556597 2.166895 19 H 4.863558 2.461676 4.770205 5.928022 3.665339 16 17 18 19 16 O 0.000000 17 S 1.440099 0.000000 18 H 3.754816 3.038760 0.000000 19 H 2.990200 2.682497 3.722060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1037170 0.7077830 0.6000710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5049926852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000019 -0.000033 -0.000032 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.283961090661E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=8.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=4.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.11D-07 Max=5.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.07D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037255534 -0.011567450 -0.031189405 2 6 0.001187077 -0.005105047 -0.007677635 3 6 0.003252406 0.000255286 -0.007510726 4 6 -0.020897674 0.008892030 -0.022082084 5 1 -0.000269672 -0.000082954 0.000118018 6 1 -0.001682992 -0.000679789 -0.001877428 7 6 -0.004561839 -0.000111913 0.004171862 8 6 -0.002621199 0.001825935 0.003705737 9 1 0.001255959 -0.001036544 0.001019164 10 6 0.002528075 0.003212804 0.000196959 11 6 0.000490738 -0.003585202 0.001444694 12 1 -0.000024870 0.000097991 0.000045941 13 1 -0.000157028 -0.000052085 -0.000023956 14 1 -0.000138719 0.000202756 0.000053845 15 8 0.035088658 0.023389996 0.032253798 16 8 -0.000253382 0.003374205 0.003288348 17 16 0.023262699 -0.020127914 0.024391223 18 1 0.001546143 0.000681437 0.001008781 19 1 -0.000748846 0.000416456 -0.001337135 ------------------------------------------------------------------- Cartesian Forces: Max 0.037255534 RMS 0.011953656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007658 at pt 19 Maximum DWI gradient std dev = 0.003111828 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 2.15495 # 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 -0.160528 1.716808 0.728960 2 6 0 0.937336 0.784253 0.500701 3 6 0 0.648473 -0.594858 0.633096 4 6 0 -0.682494 -1.003422 1.013623 5 1 0 2.357282 2.260916 -0.222142 6 1 0 -0.011127 2.758098 0.435528 7 6 0 2.154610 1.196183 -0.109977 8 6 0 1.601976 -1.544435 0.158146 9 1 0 -1.142767 -0.515711 1.873275 10 6 0 2.775334 -1.123567 -0.431060 11 6 0 3.058838 0.259344 -0.568184 12 1 0 1.381746 -2.605471 0.260332 13 1 0 3.499346 -1.848566 -0.803293 14 1 0 3.989429 0.565314 -1.041079 15 8 0 -1.293018 1.248572 -0.425427 16 8 0 -3.205868 -0.635973 -0.139143 17 16 0 -1.893448 -0.195083 -0.541124 18 1 0 -0.760926 1.609651 1.635679 19 1 0 -0.884725 -2.070393 1.064076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458446 0.000000 3 C 2.451014 1.415245 0.000000 4 C 2.784445 2.466318 1.443329 0.000000 5 H 2.745908 2.172390 3.436118 4.628527 0.000000 6 H 1.092112 2.190866 3.422926 3.864449 2.507804 7 C 2.516888 1.422803 2.455287 3.761636 1.089639 8 C 3.750727 2.445788 1.427040 2.498668 3.898179 9 H 2.694141 2.810818 2.180103 1.090282 4.934650 10 C 4.246488 2.808236 2.436288 3.749416 3.416598 11 C 3.764452 2.432861 2.825349 4.253735 2.149004 12 H 4.613059 3.427171 2.172374 2.719393 4.986599 13 H 5.334263 3.898208 3.429646 4.637159 4.304636 14 H 4.656299 3.426411 3.912908 5.339439 2.491913 15 O 1.683564 2.459224 2.878904 2.741365 3.793527 16 O 3.945032 4.426351 3.931156 2.798446 6.272758 17 S 2.876013 3.171409 2.828423 2.130037 4.919592 18 H 1.092749 2.203078 2.802042 2.687240 3.687664 19 H 3.870356 3.433118 2.171092 1.087138 5.561043 6 7 8 9 10 6 H 0.000000 7 C 2.725357 0.000000 8 C 4.603350 2.808608 0.000000 9 H 3.750407 4.211480 3.396109 0.000000 10 C 4.856199 2.422733 1.378790 4.585953 0.000000 11 C 4.083613 1.380308 2.429736 4.920866 1.418316 12 H 5.544246 3.897053 1.088458 3.652649 2.148522 13 H 5.922791 3.399926 2.148691 5.521751 1.090126 14 H 4.795115 2.152094 3.404278 6.000126 2.167595 15 O 2.159434 3.462425 4.064780 2.901603 4.709412 16 O 4.696417 5.665013 4.901943 2.884557 6.008139 17 S 3.635692 4.302125 3.811525 2.548655 4.761483 18 H 1.822496 3.423247 4.208880 2.172423 4.924127 19 H 4.946976 4.613727 2.698337 1.771559 4.065457 11 12 13 14 15 11 C 0.000000 12 H 3.421438 0.000000 13 H 2.166242 2.487656 0.000000 14 H 1.087772 4.306687 2.474578 0.000000 15 O 4.465154 4.741125 5.718548 5.361913 0.000000 16 O 6.342886 5.008463 6.846267 7.350434 2.700456 17 S 4.973165 4.144780 5.646677 5.952848 1.567814 18 H 4.612043 4.924416 6.004812 5.551716 2.159087 19 H 4.862472 2.463576 4.770362 5.927563 3.660717 16 17 18 19 16 O 0.000000 17 S 1.441672 0.000000 18 H 3.764380 3.046003 0.000000 19 H 2.982113 2.666642 3.726228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1134535 0.7096917 0.6008237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7532444711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000022 -0.000028 -0.000060 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.348455245003E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=8.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037512425 -0.012166265 -0.032062739 2 6 0.000274984 -0.004319433 -0.008334300 3 6 0.002276971 -0.000439260 -0.008055987 4 6 -0.021072446 0.009120466 -0.022994890 5 1 -0.000268007 -0.000072375 0.000136096 6 1 -0.001622563 -0.000659342 -0.001802546 7 6 -0.004493643 -0.000009098 0.004321501 8 6 -0.002525264 0.001622342 0.003760294 9 1 0.001198763 -0.001041541 0.000837742 10 6 0.002573463 0.003071970 0.000413498 11 6 0.000467219 -0.003435777 0.001715267 12 1 0.000003406 0.000077283 0.000055690 13 1 -0.000155343 -0.000058109 -0.000013795 14 1 -0.000150275 0.000217372 0.000063949 15 8 0.035248109 0.024524927 0.033073272 16 8 -0.000025081 0.003970143 0.003518863 17 16 0.025112705 -0.021558342 0.026097157 18 1 0.001533213 0.000718526 0.000770928 19 1 -0.000863785 0.000436513 -0.001500000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037512425 RMS 0.012318615 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 = 0.000007788 at pt 29 Maximum DWI gradient std dev = 0.002774070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 2.42435 # 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 -0.178789 1.710800 0.713123 2 6 0 0.937246 0.782269 0.496446 3 6 0 0.649354 -0.595192 0.628990 4 6 0 -0.692836 -0.998946 1.002118 5 1 0 2.355748 2.260545 -0.221278 6 1 0 -0.020340 2.754294 0.425271 7 6 0 2.152417 1.196204 -0.107831 8 6 0 1.600760 -1.543697 0.159993 9 1 0 -1.136190 -0.521602 1.877910 10 6 0 2.776596 -1.122099 -0.430791 11 6 0 3.059055 0.257708 -0.567267 12 1 0 1.381864 -2.605105 0.260708 13 1 0 3.498475 -1.848919 -0.803323 14 1 0 3.988538 0.566619 -1.040651 15 8 0 -1.280176 1.257717 -0.413226 16 8 0 -3.205817 -0.634381 -0.137804 17 16 0 -1.888647 -0.199168 -0.536164 18 1 0 -0.752511 1.613844 1.640110 19 1 0 -0.890100 -2.067819 1.054848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467873 0.000000 3 C 2.451631 1.413453 0.000000 4 C 2.773172 2.466901 1.450419 0.000000 5 H 2.756666 2.170847 3.433653 4.627618 0.000000 6 H 1.094004 2.193380 3.421848 3.856399 2.511495 7 C 2.524539 1.418849 2.451776 3.761135 1.089511 8 C 3.750266 2.442042 1.422952 2.503300 3.897131 9 H 2.693875 2.812056 2.180225 1.091527 4.933616 10 C 4.250666 2.805281 2.434323 3.755710 3.415156 11 C 3.772865 2.430787 2.822256 4.256623 2.150745 12 H 4.611654 3.424553 2.170704 2.726502 4.985510 13 H 5.337929 3.895183 3.426492 4.642108 4.304915 14 H 4.663850 3.423384 3.909944 5.342206 2.491337 15 O 1.639207 2.443463 2.870988 2.727764 3.776566 16 O 3.922606 4.424266 3.930884 2.783415 6.270452 17 S 2.851720 3.164676 2.820615 2.106162 4.915713 18 H 1.094469 2.203353 2.804894 2.690217 3.680254 19 H 3.860142 3.431328 2.172534 1.088202 5.558666 6 7 8 9 10 6 H 0.000000 7 C 2.726301 0.000000 8 C 4.601202 2.807688 0.000000 9 H 3.753236 4.208202 3.389220 0.000000 10 C 4.856142 2.422485 1.381797 4.582641 0.000000 11 C 4.086655 1.383419 2.429113 4.917956 1.415018 12 H 5.542239 3.896091 1.088414 3.646494 2.150060 13 H 5.922928 3.401229 2.149992 5.516421 1.090026 14 H 4.796452 2.153572 3.405358 5.997088 2.166218 15 O 2.128381 3.446700 4.059100 2.904482 4.703322 16 O 4.684808 5.662385 4.900889 2.891224 6.009407 17 S 3.624620 4.296595 3.803729 2.549100 4.756827 18 H 1.820037 3.415894 4.206982 2.182633 4.922258 19 H 4.940205 4.611137 2.698120 1.768835 4.067699 11 12 13 14 15 11 C 0.000000 12 H 3.419680 0.000000 13 H 2.164876 2.486770 0.000000 14 H 1.087868 4.306753 2.476148 0.000000 15 O 4.455634 4.739413 5.713044 5.350759 0.000000 16 O 6.342624 5.008930 6.845842 7.349576 2.713666 17 S 4.968849 4.137605 5.640403 5.948298 1.583625 18 H 4.608650 4.925225 6.002665 5.546234 2.149755 19 H 4.861600 2.466000 4.770777 5.927267 3.656035 16 17 18 19 16 O 0.000000 17 S 1.443272 0.000000 18 H 3.772824 3.051883 0.000000 19 H 2.973165 2.649579 3.730430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1232280 0.7116635 0.6015775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0125762404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000028 -0.000023 -0.000090 Rot= 1.000000 -0.000001 -0.000009 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.412837850751E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=3.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=7.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.98D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035561163 -0.011957637 -0.031095646 2 6 -0.000806029 -0.003464000 -0.008759019 3 6 0.001052034 -0.001014498 -0.008427680 4 6 -0.020435810 0.008953788 -0.023202270 5 1 -0.000255320 -0.000058218 0.000159916 6 1 -0.001471562 -0.000595898 -0.001648301 7 6 -0.004257488 0.000081966 0.004268806 8 6 -0.002306706 0.001310786 0.003634351 9 1 0.001069104 -0.001003760 0.000596100 10 6 0.002476911 0.002768957 0.000695036 11 6 0.000399518 -0.003066989 0.001991365 12 1 0.000035822 0.000051064 0.000073741 13 1 -0.000141679 -0.000058851 0.000007115 14 1 -0.000153550 0.000223896 0.000083784 15 8 0.033174053 0.024303551 0.031994433 16 8 0.000337575 0.004612826 0.003657358 17 16 0.026371166 -0.022232781 0.027099210 18 1 0.001430376 0.000708935 0.000494791 19 1 -0.000957253 0.000436861 -0.001623092 ------------------------------------------------------------------- Cartesian Forces: Max 0.035561163 RMS 0.012100305 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= -0.0010121966 Current lowest Hessian eigenvalue = 0.0002167471 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007747 at pt 29 Maximum DWI gradient std dev = 0.002569108 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.69374 # 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 -0.196448 1.704811 0.697443 2 6 0 0.936568 0.780627 0.491804 3 6 0 0.649600 -0.595808 0.624510 4 6 0 -0.703211 -0.994416 0.990067 5 1 0 2.354239 2.260245 -0.220198 6 1 0 -0.028842 2.750792 0.415661 7 6 0 2.150268 1.196267 -0.105649 8 6 0 1.599616 -1.543103 0.161829 9 1 0 -1.130232 -0.527481 1.881172 10 6 0 2.777842 -1.120745 -0.430346 11 6 0 3.059238 0.256224 -0.566156 12 1 0 1.382190 -2.604892 0.261244 13 1 0 3.497678 -1.849275 -0.803186 14 1 0 3.987610 0.568009 -1.040045 15 8 0 -1.267895 1.267004 -0.401177 16 8 0 -3.205599 -0.632445 -0.136354 17 16 0 -1.883406 -0.203537 -0.530817 18 1 0 -0.744458 1.618086 1.643005 19 1 0 -0.896244 -2.065171 1.044512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476525 0.000000 3 C 2.452338 1.412280 0.000000 4 C 2.761931 2.467371 1.456921 0.000000 5 H 2.767052 2.169334 3.431671 4.626614 0.000000 6 H 1.096161 2.195305 3.421057 3.848545 2.514763 7 C 2.531926 1.415195 2.448809 3.760589 1.089392 8 C 3.749889 2.438901 1.419145 2.507996 3.896262 9 H 2.693752 2.813033 2.179833 1.092906 4.932415 10 C 4.254653 2.802833 2.432631 3.761816 3.413898 11 C 3.780817 2.428993 2.819574 4.259337 2.152397 12 H 4.610413 3.422496 2.169117 2.733809 4.984599 13 H 5.341346 3.892644 3.423601 4.646935 4.305286 14 H 4.670923 3.420618 3.907368 5.344748 2.490725 15 O 1.595820 2.427681 2.863370 2.714489 3.760205 16 O 3.900381 4.421414 3.929735 2.767994 6.267893 17 S 2.827762 3.156990 2.811544 2.081211 4.911654 18 H 1.096324 2.202827 2.807500 2.693176 3.672305 19 H 3.850057 3.429760 2.173721 1.089377 5.556470 6 7 8 9 10 6 H 0.000000 7 C 2.727056 0.000000 8 C 4.599331 2.806939 0.000000 9 H 3.756043 4.204813 3.382262 0.000000 10 C 4.856131 2.422359 1.384657 4.579096 0.000000 11 C 4.089386 1.386353 2.428587 4.914801 1.411974 12 H 5.540597 3.895300 1.088372 3.640339 2.151472 13 H 5.923053 3.402558 2.151194 5.510941 1.089922 14 H 4.797449 2.154908 3.406437 5.993824 2.164986 15 O 2.098596 3.431644 4.054170 2.906587 4.697892 16 O 4.673628 5.659544 4.899826 2.896303 6.010527 17 S 3.614317 4.290774 3.795476 2.547529 4.751694 18 H 1.817004 3.408103 4.204959 2.192944 4.920018 19 H 4.933694 4.608805 2.698333 1.766137 4.070142 11 12 13 14 15 11 C 0.000000 12 H 3.418050 0.000000 13 H 2.163687 2.485811 0.000000 14 H 1.087959 4.306840 2.477781 0.000000 15 O 4.446681 4.738495 5.708196 5.340139 0.000000 16 O 6.342132 5.009634 6.845383 7.348469 2.726304 17 S 4.964107 4.130131 5.633712 5.943351 1.599421 18 H 4.604690 4.925996 6.000181 5.540207 2.139142 19 H 4.860963 2.469022 4.771494 5.927145 3.651237 16 17 18 19 16 O 0.000000 17 S 1.444908 0.000000 18 H 3.779977 3.056307 0.000000 19 H 2.963151 2.630938 3.734651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1331272 0.7137284 0.6023443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2847361847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000036 -0.000018 -0.000119 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.473963339679E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.61D-08 Max=3.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.47D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031490616 -0.010809334 -0.028216156 2 6 -0.001887799 -0.002686891 -0.008956389 3 6 -0.000266359 -0.001407461 -0.008672154 4 6 -0.019137353 0.008408311 -0.022744703 5 1 -0.000233248 -0.000042509 0.000190268 6 1 -0.001238244 -0.000489613 -0.001426174 7 6 -0.003902917 0.000148076 0.004037896 8 6 -0.002016309 0.000932506 0.003355443 9 1 0.000888929 -0.000937379 0.000330186 10 6 0.002261962 0.002358482 0.001029186 11 6 0.000297033 -0.002542941 0.002263039 12 1 0.000068398 0.000022504 0.000100409 13 1 -0.000116504 -0.000053568 0.000039910 14 1 -0.000147682 0.000221876 0.000114127 15 8 0.028891093 0.022774346 0.028956500 16 8 0.000803477 0.005279730 0.003731187 17 16 0.026981885 -0.022249719 0.027325251 18 1 0.001260190 0.000659331 0.000235640 19 1 -0.001015938 0.000414253 -0.001693467 ------------------------------------------------------------------- Cartesian Forces: Max 0.031490616 RMS 0.011327897 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 = 0.000007647 at pt 29 Maximum DWI gradient std dev = 0.002603825 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 2.96311 # 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 -0.213146 1.699099 0.682225 2 6 0 0.935212 0.779223 0.486601 3 6 0 0.649103 -0.596670 0.619418 4 6 0 -0.713816 -0.989805 0.977128 5 1 0 2.352742 2.260020 -0.218763 6 1 0 -0.036433 2.747748 0.406731 7 6 0 2.148117 1.196365 -0.103408 8 6 0 1.598525 -1.542673 0.163667 9 1 0 -1.124967 -0.533499 1.882954 10 6 0 2.779072 -1.119501 -0.429642 11 6 0 3.059374 0.254912 -0.564767 12 1 0 1.382766 -2.604853 0.262055 13 1 0 3.497005 -1.849611 -0.802757 14 1 0 3.986657 0.569510 -1.039122 15 8 0 -1.256565 1.276396 -0.389517 16 8 0 -3.205138 -0.630002 -0.134717 17 16 0 -1.877522 -0.208332 -0.524919 18 1 0 -0.736794 1.622361 1.644540 19 1 0 -0.903320 -2.062463 1.032745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484307 0.000000 3 C 2.453156 1.411588 0.000000 4 C 2.750972 2.467666 1.462895 0.000000 5 H 2.776723 2.167876 3.430104 4.625505 0.000000 6 H 1.098540 2.196717 3.420575 3.841030 2.517395 7 C 2.538803 1.411827 2.446323 3.759995 1.089284 8 C 3.749686 2.436283 1.415639 2.512828 3.895583 9 H 2.694005 2.813784 2.178953 1.094431 4.931067 10 C 4.258418 2.800799 2.431183 3.767771 3.412827 11 C 3.788146 2.427414 2.817249 4.261892 2.153951 12 H 4.609499 3.420920 2.167664 2.741417 4.983876 13 H 5.344505 3.890501 3.420963 4.651696 4.305747 14 H 4.677323 3.418059 3.905124 5.347072 2.490079 15 O 1.554359 2.412188 2.856203 2.701474 3.744832 16 O 3.878675 4.417516 3.927468 2.751789 6.264928 17 S 2.804575 3.148001 2.800741 2.054521 4.907304 18 H 1.098247 2.201661 2.809926 2.696179 3.663842 19 H 3.840385 3.428361 2.174720 1.090688 5.554464 6 7 8 9 10 6 H 0.000000 7 C 2.727506 0.000000 8 C 4.597813 2.806369 0.000000 9 H 3.759086 4.201326 3.375172 0.000000 10 C 4.856152 2.422348 1.387365 4.575262 0.000000 11 C 4.091706 1.389091 2.428169 4.911378 1.409198 12 H 5.539440 3.894686 1.088328 3.634081 2.152762 13 H 5.923155 3.403904 2.152304 5.505253 1.089818 14 H 4.797965 2.156093 3.407520 5.990313 2.163904 15 O 2.070654 3.417619 4.050272 2.908120 4.693431 16 O 4.662945 5.656318 4.898692 2.899555 6.011436 17 S 3.604996 4.284462 3.786492 2.543605 4.745859 18 H 1.813608 3.399928 4.202873 2.203464 4.917454 19 H 4.927629 4.606742 2.699020 1.763438 4.072809 11 12 13 14 15 11 C 0.000000 12 H 3.416563 0.000000 13 H 2.162679 2.484798 0.000000 14 H 1.088044 4.306958 2.479470 0.000000 15 O 4.438633 4.738640 5.704306 5.330389 0.000000 16 O 6.341303 5.010621 6.844884 7.347019 2.737922 17 S 4.958742 4.122150 5.626414 5.937848 1.615036 18 H 4.600201 4.926778 5.997409 5.533673 2.127732 19 H 4.860578 2.472720 4.772550 5.927208 3.646312 16 17 18 19 16 O 0.000000 17 S 1.446591 0.000000 18 H 3.785712 3.059289 0.000000 19 H 2.951826 2.610208 3.738978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1432176 0.7159244 0.6031359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5700826507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000043 -0.000012 -0.000145 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528945981005E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.22D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.38D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025518543 -0.008681499 -0.023495886 2 6 -0.002822224 -0.002067334 -0.008914594 3 6 -0.001548829 -0.001601145 -0.008818423 4 6 -0.017266224 0.007482977 -0.021606517 5 1 -0.000202802 -0.000026844 0.000227128 6 1 -0.000937283 -0.000346029 -0.001148985 7 6 -0.003461353 0.000179320 0.003646450 8 6 -0.001700840 0.000525643 0.002943643 9 1 0.000680327 -0.000856082 0.000070834 10 6 0.001951796 0.001888405 0.001404433 11 6 0.000172351 -0.001926184 0.002517041 12 1 0.000097114 -0.000005562 0.000134979 13 1 -0.000080125 -0.000042043 0.000086463 14 1 -0.000131402 0.000210563 0.000155543 15 8 0.022565860 0.020061311 0.024047640 16 8 0.001332420 0.005944398 0.003770928 17 16 0.026847376 -0.021683955 0.026640041 18 1 0.001048254 0.000579361 0.000037728 19 1 -0.001025873 0.000364699 -0.001698450 ------------------------------------------------------------------- Cartesian Forces: Max 0.026847376 RMS 0.010071492 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 = 0.000007336 at pt 29 Maximum DWI gradient std dev = 0.002978440 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.23239 # 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 -0.228249 1.694114 0.668031 2 6 0 0.933046 0.777941 0.480577 3 6 0 0.647673 -0.597762 0.613336 4 6 0 -0.724870 -0.985131 0.962875 5 1 0 2.351255 2.259876 -0.216742 6 1 0 -0.042743 2.745424 0.398630 7 6 0 2.145909 1.196488 -0.101085 8 6 0 1.597452 -1.542446 0.165510 9 1 0 -1.120495 -0.539919 1.883074 10 6 0 2.780285 -1.118364 -0.428542 11 6 0 3.059446 0.253802 -0.562962 12 1 0 1.383650 -2.605025 0.263322 13 1 0 3.496553 -1.849888 -0.801799 14 1 0 3.985716 0.571147 -1.037644 15 8 0 -1.246875 1.285837 -0.378676 16 8 0 -3.204316 -0.626779 -0.132763 17 16 0 -1.870716 -0.213780 -0.518267 18 1 0 -0.729502 1.626687 1.644992 19 1 0 -0.911504 -2.059777 1.019111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491013 0.000000 3 C 2.454165 1.411248 0.000000 4 C 2.740788 2.467736 1.468369 0.000000 5 H 2.785094 2.166495 3.428894 4.624296 0.000000 6 H 1.101019 2.197696 3.420477 3.834151 2.519060 7 C 2.544759 1.408740 2.444267 3.759368 1.089191 8 C 3.749804 2.434111 1.412464 2.517851 3.895123 9 H 2.695057 2.814388 2.177613 1.096129 4.929617 10 C 4.261899 2.799064 2.429932 3.773580 3.411954 11 C 3.794572 2.425957 2.815224 4.264292 2.155396 12 H 4.609187 3.419752 2.166398 2.749416 4.983371 13 H 5.347382 3.888642 3.418559 4.656425 4.306292 14 H 4.682722 3.415634 3.903155 5.349178 2.489407 15 O 1.516537 2.397568 2.849798 2.688782 3.731154 16 O 3.858081 4.412164 3.923688 2.734318 6.261325 17 S 2.782994 3.137241 2.787517 2.025272 4.902542 18 H 1.100115 2.200068 2.812312 2.699426 3.654866 19 H 3.831682 3.427102 2.175586 1.092180 5.552686 6 7 8 9 10 6 H 0.000000 7 C 2.727473 0.000000 8 C 4.596782 2.806000 0.000000 9 H 3.762792 4.197784 3.367836 0.000000 10 C 4.856187 2.422437 1.389906 4.571023 0.000000 11 C 4.093459 1.391595 2.427881 4.907646 1.406712 12 H 5.538972 3.894270 1.088280 3.627534 2.153933 13 H 5.923219 3.405238 2.153321 5.499245 1.089719 14 H 4.797795 2.157101 3.408616 5.986523 2.162988 15 O 2.045613 3.405294 4.047903 2.909445 4.690489 16 O 4.652921 5.652452 4.897386 2.900596 6.012038 17 S 3.597092 4.277402 3.776386 2.536855 4.739001 18 H 1.810146 3.391437 4.200831 2.214439 4.914617 19 H 4.922367 4.604984 2.700209 1.760703 4.075692 11 12 13 14 15 11 C 0.000000 12 H 3.415250 0.000000 13 H 2.161855 2.483762 0.000000 14 H 1.088121 4.307126 2.481192 0.000000 15 O 4.432094 4.740320 5.701922 5.322127 0.000000 16 O 6.339969 5.011963 6.844359 7.345094 2.747753 17 S 4.952486 4.113372 5.618257 5.931581 1.630188 18 H 4.595215 4.927658 5.994406 5.526661 2.116385 19 H 4.860457 2.477145 4.773964 5.927459 3.641348 16 17 18 19 16 O 0.000000 17 S 1.448334 0.000000 18 H 3.789885 3.060943 0.000000 19 H 2.938926 2.586759 3.743643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1535010 0.7182987 0.6039619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8659405317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000047 -0.000007 -0.000164 Rot= 1.000000 -0.000021 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575513208161E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.58D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.86D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=7.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018192978 -0.005730573 -0.017351656 2 6 -0.003485705 -0.001622077 -0.008600752 3 6 -0.002670451 -0.001607425 -0.008866101 4 6 -0.014846410 0.006150101 -0.019697066 5 1 -0.000164368 -0.000012580 0.000268577 6 1 -0.000596512 -0.000180563 -0.000837072 7 6 -0.002949991 0.000170303 0.003106849 8 6 -0.001404856 0.000127243 0.002409451 9 1 0.000466790 -0.000772522 -0.000152104 10 6 0.001572526 0.001401704 0.001806352 11 6 0.000045353 -0.001283169 0.002732953 12 1 0.000117505 -0.000030349 0.000174709 13 1 -0.000032704 -0.000024909 0.000149504 14 1 -0.000102644 0.000188597 0.000208236 15 8 0.014714698 0.016439448 0.017711672 16 8 0.001870492 0.006570265 0.003808772 17 16 0.025808821 -0.020547634 0.024822174 18 1 0.000821248 0.000481322 -0.000071408 19 1 -0.000970815 0.000282818 -0.001623091 ------------------------------------------------------------------- Cartesian Forces: Max 0.025808821 RMS 0.008485324 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 = 0.000006435 at pt 29 Maximum DWI gradient std dev = 0.003717306 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 3.50145 # 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 -0.240681 1.690593 0.655810 2 6 0 0.929901 0.776663 0.473428 3 6 0 0.645030 -0.599070 0.605726 4 6 0 -0.736418 -0.980607 0.947013 5 1 0 2.349823 2.259827 -0.213784 6 1 0 -0.047155 2.744221 0.391704 7 6 0 2.143610 1.196619 -0.098697 8 6 0 1.596339 -1.542487 0.167308 9 1 0 -1.116980 -0.547143 1.881303 10 6 0 2.781465 -1.117351 -0.426811 11 6 0 3.059438 0.252948 -0.560539 12 1 0 1.384901 -2.605469 0.265318 13 1 0 3.496528 -1.850036 -0.799848 14 1 0 3.984908 0.572914 -1.035191 15 8 0 -1.240008 1.295175 -0.369370 16 8 0 -3.202958 -0.622357 -0.130277 17 16 0 -1.862683 -0.220147 -0.510731 18 1 0 -0.722562 1.631099 1.644771 19 1 0 -0.920784 -2.057392 1.003256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496259 0.000000 3 C 2.455514 1.411133 0.000000 4 C 2.732373 2.467569 1.473243 0.000000 5 H 2.791224 2.165228 3.428004 4.623066 0.000000 6 H 1.103330 2.198317 3.420894 3.828549 2.519277 7 C 2.549144 1.405980 2.442633 3.758774 1.089119 8 C 3.750478 2.432347 1.409694 2.522976 3.894941 9 H 2.697627 2.815013 2.175884 1.098005 4.928204 10 C 4.264971 2.797501 2.428807 3.779099 3.411308 11 C 3.799620 2.424519 2.813445 4.266484 2.156700 12 H 4.609896 3.418940 2.165392 2.757694 4.983143 13 H 5.349927 3.886947 3.416372 4.661036 4.306899 14 H 4.686607 3.413285 3.901403 5.351026 2.488752 15 O 1.485263 2.384883 2.844705 2.676874 3.720437 16 O 3.839630 4.404797 3.917812 2.715275 6.256783 17 S 2.764531 3.124215 2.771043 1.992935 4.897311 18 H 1.101723 2.198349 2.814885 2.703344 3.645418 19 H 3.825003 3.426021 2.176351 1.093901 5.551255 6 7 8 9 10 6 H 0.000000 7 C 2.726722 0.000000 8 C 4.596444 2.805881 0.000000 9 H 3.767825 4.194348 3.360148 0.000000 10 C 4.856211 2.422596 1.392207 4.566224 0.000000 11 C 4.094401 1.393755 2.427757 4.903591 1.404589 12 H 5.539489 3.894101 1.088229 3.620431 2.154978 13 H 5.923232 3.406480 2.154226 5.492773 1.089633 14 H 4.796679 2.157871 3.409719 5.982452 2.162266 15 O 2.025307 3.395857 4.047866 2.911151 4.689971 16 O 4.643857 5.647606 4.895759 2.898864 6.012176 17 S 3.591379 4.269353 3.764725 2.526820 4.730763 18 H 1.807039 3.382809 4.199030 2.226264 4.911582 19 H 4.918608 4.603628 2.701822 1.757928 4.078653 11 12 13 14 15 11 C 0.000000 12 H 3.414185 0.000000 13 H 2.161217 2.482785 0.000000 14 H 1.088195 4.307375 2.482859 0.000000 15 O 4.428094 4.744260 5.701968 5.316458 0.000000 16 O 6.337893 5.013749 6.843875 7.342544 2.754499 17 S 4.945055 4.103512 5.609034 5.924383 1.644356 18 H 4.589794 4.928773 5.991259 5.519259 2.106505 19 H 4.860585 2.482161 4.775648 5.927865 3.636717 16 17 18 19 16 O 0.000000 17 S 1.450123 0.000000 18 H 3.792259 3.061564 0.000000 19 H 2.924473 2.560234 3.749107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1637590 0.7208863 0.6048201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1619975547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000036 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612684138077E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.49D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.09D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010751507 -0.002496426 -0.010892545 2 6 -0.003788943 -0.001309388 -0.007981214 3 6 -0.003468221 -0.001458263 -0.008764645 4 6 -0.011886331 0.004378686 -0.016882474 5 1 -0.000118946 -0.000001397 0.000307757 6 1 -0.000270049 -0.000024913 -0.000531409 7 6 -0.002392536 0.000125007 0.002445464 8 6 -0.001173869 -0.000218801 0.001763741 9 1 0.000278795 -0.000698414 -0.000303079 10 6 0.001169080 0.000944631 0.002204482 11 6 -0.000049511 -0.000700842 0.002879727 12 1 0.000124171 -0.000048615 0.000211804 13 1 0.000024513 -0.000004820 0.000230692 14 1 -0.000059311 0.000154659 0.000270474 15 8 0.006584832 0.012487078 0.011106957 16 8 0.002335918 0.007098481 0.003874101 17 16 0.023668147 -0.018772727 0.021603981 18 1 0.000608041 0.000382031 -0.000091886 19 1 -0.000834275 0.000164032 -0.001451928 ------------------------------------------------------------------- Cartesian Forces: Max 0.023668147 RMS 0.006839494 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 = 0.000004879 at pt 33 Maximum DWI gradient std dev = 0.004439646 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26861 NET REACTION COORDINATE UP TO THIS POINT = 3.77006 # 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 -0.249267 1.689372 0.646603 2 6 0 0.925686 0.775329 0.465007 3 6 0 0.640975 -0.600543 0.596108 4 6 0 -0.747862 -0.976930 0.930070 5 1 0 2.348595 2.259882 -0.209523 6 1 0 -0.049046 2.744542 0.386366 7 6 0 2.141252 1.196728 -0.096377 8 6 0 1.595107 -1.542880 0.168867 9 1 0 -1.114515 -0.555646 1.877704 10 6 0 2.782572 -1.116507 -0.424152 11 6 0 3.059365 0.252404 -0.557284 12 1 0 1.386492 -2.606234 0.268294 13 1 0 3.497294 -1.849972 -0.796132 14 1 0 3.984524 0.574681 -1.031144 15 8 0 -1.237386 1.304125 -0.362345 16 8 0 -3.200882 -0.616245 -0.126976 17 16 0 -1.853397 -0.227520 -0.502609 18 1 0 -0.716001 1.635627 1.644367 19 1 0 -0.930414 -2.056018 0.985607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499655 0.000000 3 C 2.457395 1.411124 0.000000 4 C 2.727292 2.467278 1.477182 0.000000 5 H 2.794158 2.164153 3.427395 4.622085 0.000000 6 H 1.105077 2.198656 3.421945 3.825351 2.517670 7 C 2.551332 1.403684 2.441424 3.758373 1.089077 8 C 3.751986 2.431032 1.407446 2.527693 3.895115 9 H 2.702660 2.815960 2.173994 1.099966 4.927154 10 C 4.267496 2.796010 2.427671 3.783829 3.410925 11 C 3.802797 2.423038 2.811840 4.268309 2.157799 12 H 4.612056 3.418480 2.164730 2.765510 4.983276 13 H 5.352117 3.885337 3.414377 4.665118 4.307496 14 H 4.688534 3.411043 3.899797 5.352507 2.488217 15 O 1.463821 2.375504 2.841590 2.667055 3.714309 16 O 3.824438 4.394939 3.909343 2.695320 6.251049 17 S 2.751072 3.108905 2.751039 1.958671 4.891810 18 H 1.102843 2.196848 2.817922 2.708632 3.635705 19 H 3.821888 3.425297 2.177012 1.095828 5.550426 6 7 8 9 10 6 H 0.000000 7 C 2.725101 0.000000 8 C 4.597013 2.806079 0.000000 9 H 3.774991 4.191400 3.352135 0.000000 10 C 4.856202 2.422765 1.394108 4.560745 0.000000 11 C 4.094319 1.395391 2.427837 4.899325 1.402946 12 H 5.541255 3.894248 1.088176 3.612499 2.155877 13 H 5.923207 3.407476 2.154958 5.485751 1.089572 14 H 4.794509 2.158329 3.410777 5.978230 2.161769 15 O 2.011845 3.390792 4.051005 2.914046 4.692904 16 O 4.635998 5.641472 4.893637 2.894018 6.011680 17 S 3.588747 4.260367 3.751430 2.513862 4.721087 18 H 1.804740 3.374421 4.197764 2.239405 4.908465 19 H 4.917446 4.602845 2.703448 1.755234 4.081221 11 12 13 14 15 11 C 0.000000 12 H 3.413487 0.000000 13 H 2.160744 2.482019 0.000000 14 H 1.088266 4.307728 2.484263 0.000000 15 O 4.427888 4.751142 5.705585 5.314859 0.000000 16 O 6.334857 5.016004 6.843641 7.339338 2.756544 17 S 4.936451 4.092610 5.598964 5.916434 1.656828 18 H 4.584099 4.930257 5.988096 5.511706 2.099673 19 H 4.860829 2.487032 4.777201 5.928277 3.633423 16 17 18 19 16 O 0.000000 17 S 1.451869 0.000000 18 H 3.792521 3.061779 0.000000 19 H 2.909607 2.531815 3.756085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1733224 0.7236453 0.6056742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4357151500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.000013 -0.000010 -0.000132 Rot= 1.000000 -0.000054 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.641335077930E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.33D-06 Max=8.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.32D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005072581 0.000071651 -0.005873389 2 6 -0.003721308 -0.001044418 -0.007098693 3 6 -0.003737916 -0.001211792 -0.008393722 4 6 -0.008543612 0.002253394 -0.013198330 5 1 -0.000071856 0.000004291 0.000329141 6 1 -0.000036693 0.000079658 -0.000299853 7 6 -0.001855796 0.000064238 0.001741290 8 6 -0.001035763 -0.000461651 0.001046867 9 1 0.000154182 -0.000641080 -0.000345346 10 6 0.000829234 0.000567613 0.002532872 11 6 -0.000064954 -0.000286797 0.002927241 12 1 0.000112449 -0.000056923 0.000229638 13 1 0.000085946 0.000012329 0.000323575 14 1 -0.000003469 0.000110962 0.000335302 15 8 0.000144096 0.009065345 0.006057006 16 8 0.002617645 0.007448724 0.003970265 17 16 0.020379114 -0.016293937 0.016966744 18 1 0.000438027 0.000301824 -0.000063009 19 1 -0.000616746 0.000016569 -0.001187598 ------------------------------------------------------------------- Cartesian Forces: Max 0.020379114 RMS 0.005392449 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 = 0.000002952 at pt 33 Maximum DWI gradient std dev = 0.004136409 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.03827 # 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 -0.254150 1.690570 0.640273 2 6 0 0.920525 0.773994 0.455464 3 6 0 0.635765 -0.602075 0.584484 4 6 0 -0.757836 -0.975298 0.913805 5 1 0 2.347756 2.260010 -0.203939 6 1 0 -0.048646 2.746334 0.382344 7 6 0 2.138902 1.196793 -0.094350 8 6 0 1.593674 -1.543657 0.169842 9 1 0 -1.112662 -0.565869 1.873176 10 6 0 2.783636 -1.115885 -0.420336 11 6 0 3.059331 0.252135 -0.553069 12 1 0 1.388203 -2.607300 0.272135 13 1 0 3.499313 -1.849671 -0.789763 14 1 0 3.985019 0.576196 -1.024837 15 8 0 -1.239485 1.312544 -0.357377 16 8 0 -3.198039 -0.608070 -0.122598 17 16 0 -1.843382 -0.235561 -0.494857 18 1 0 -0.709768 1.640369 1.644038 19 1 0 -0.938670 -2.056737 0.967825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501376 0.000000 3 C 2.459936 1.411135 0.000000 4 C 2.726788 2.467184 1.479821 0.000000 5 H 2.794077 2.163341 3.426960 4.621825 0.000000 6 H 1.106072 2.198810 3.423613 3.825696 2.514553 7 C 2.551507 1.401962 2.440525 3.758383 1.089064 8 C 3.754462 2.430270 1.405736 2.531029 3.895668 9 H 2.710832 2.817621 2.172334 1.101783 4.926915 10 C 4.269570 2.794611 2.426317 3.787046 3.410790 11 C 3.804250 2.421562 2.810226 4.269551 2.158655 12 H 4.615684 3.418403 2.164405 2.771398 4.983784 13 H 5.354138 3.883858 3.412471 4.667974 4.307987 14 H 4.688814 3.409037 3.898171 5.353516 2.487918 15 O 1.452272 2.369892 2.840674 2.661223 3.713425 16 O 3.812112 4.382559 3.898468 2.676486 6.244064 17 S 2.743020 3.092166 2.728640 1.926123 4.886527 18 H 1.103473 2.195717 2.821644 2.716113 3.625938 19 H 3.823372 3.425224 2.177576 1.097784 5.550489 6 7 8 9 10 6 H 0.000000 7 C 2.722808 0.000000 8 C 4.598520 2.806623 0.000000 9 H 3.784891 4.189368 3.343900 0.000000 10 C 4.856218 2.422897 1.395459 4.554542 0.000000 11 C 4.093353 1.396420 2.428089 4.895030 1.401822 12 H 5.544193 3.894738 1.088127 3.603484 2.156634 13 H 5.923268 3.408116 2.155446 5.478111 1.089546 14 H 4.791670 2.158493 3.411680 5.974039 2.161454 15 O 2.005252 3.390587 4.057417 2.918884 4.699652 16 O 4.628787 5.633939 4.890946 2.886813 6.010570 17 S 3.589186 4.250956 3.737150 2.500126 4.710607 18 H 1.803362 3.366553 4.197276 2.254400 4.905349 19 H 4.919799 4.602730 2.704218 1.752889 4.082616 11 12 13 14 15 11 C 0.000000 12 H 3.413210 0.000000 13 H 2.160370 2.481616 0.000000 14 H 1.088338 4.308160 2.485156 0.000000 15 O 4.431994 4.760904 5.713385 5.318190 0.000000 16 O 6.330871 5.018600 6.844064 7.335723 2.753146 17 S 4.927253 4.081245 5.588981 5.908475 1.667400 18 H 4.578272 4.932170 5.984992 5.504215 2.096123 19 H 4.860866 2.490269 4.777833 5.928385 3.633002 16 17 18 19 16 O 0.000000 17 S 1.453422 0.000000 18 H 3.790511 3.062526 0.000000 19 H 2.896965 2.504920 3.765403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1813396 0.7264374 0.6064576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6640780870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000045 -0.000034 -0.000056 Rot= 1.000000 -0.000065 0.000056 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.663407843490E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.12D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.17D-09 Max=6.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002146968 0.001327795 -0.003238246 2 6 -0.003389554 -0.000770851 -0.006122406 3 6 -0.003392973 -0.000951362 -0.007614056 4 6 -0.005261028 0.000120078 -0.009153809 5 1 -0.000034502 0.000003012 0.000314389 6 1 0.000060480 0.000118070 -0.000190764 7 6 -0.001431891 0.000015580 0.001107199 8 6 -0.000944619 -0.000578331 0.000341762 9 1 0.000112056 -0.000595978 -0.000282514 10 6 0.000659676 0.000293106 0.002707512 11 6 0.000024999 -0.000091652 0.002884267 12 1 0.000084148 -0.000054850 0.000208788 13 1 0.000141221 0.000021020 0.000407011 14 1 0.000054148 0.000067203 0.000391510 15 8 -0.003469205 0.006645746 0.003526130 16 8 0.002640005 0.007567714 0.004038306 17 16 0.016328916 -0.013260578 0.011590840 18 1 0.000325198 0.000249716 -0.000039620 19 1 -0.000360106 -0.000125438 -0.000876299 ------------------------------------------------------------------- Cartesian Forces: Max 0.016328916 RMS 0.004182658 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 = 0.000001713 at pt 33 Maximum DWI gradient std dev = 0.003462441 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26833 NET REACTION COORDINATE UP TO THIS POINT = 4.30660 # 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 -0.257026 1.693333 0.635303 2 6 0 0.914625 0.772774 0.444952 3 6 0 0.630134 -0.603615 0.571410 4 6 0 -0.765020 -0.976772 0.900122 5 1 0 2.347303 2.260135 -0.197576 6 1 0 -0.047236 2.748990 0.378324 7 6 0 2.136533 1.196807 -0.092809 8 6 0 1.592052 -1.544785 0.169867 9 1 0 -1.110386 -0.578154 1.869111 10 6 0 2.784902 -1.115511 -0.415287 11 6 0 3.059547 0.251991 -0.547770 12 1 0 1.389693 -2.608594 0.276103 13 1 0 3.503026 -1.849217 -0.780108 14 1 0 3.986846 0.577303 -1.015665 15 8 0 -1.245582 1.320561 -0.353156 16 8 0 -3.194549 -0.597549 -0.116943 17 16 0 -1.833389 -0.243707 -0.488560 18 1 0 -0.703595 1.645530 1.643643 19 1 0 -0.943780 -2.060416 0.951739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502142 0.000000 3 C 2.463149 1.411160 0.000000 4 C 2.730870 2.467650 1.481131 0.000000 5 H 2.792397 2.162788 3.426525 4.622668 0.000000 6 H 1.106554 2.198874 3.425795 3.829986 2.510867 7 C 2.550649 1.400732 2.439661 3.758905 1.089067 8 C 3.757809 2.430156 1.404395 2.532133 3.896516 9 H 2.722161 2.820267 2.171195 1.103230 4.927748 10 C 4.271612 2.793487 2.424590 3.788337 3.410847 11 C 3.804837 2.420207 2.808322 4.270077 2.159298 12 H 4.620312 3.418749 2.164273 2.773991 4.984567 13 H 5.356402 3.882709 3.410519 4.669106 4.308343 14 H 4.688462 3.407368 3.896267 5.354029 2.487830 15 O 1.446808 2.367180 2.841757 2.660712 3.716965 16 O 3.800402 4.367931 3.886137 2.660985 6.235782 17 S 2.738633 3.075103 2.705922 1.899272 4.881811 18 H 1.103838 2.194812 2.826157 2.726365 3.616048 19 H 3.829151 3.425998 2.178101 1.099501 5.551514 6 7 8 9 10 6 H 0.000000 7 C 2.720310 0.000000 8 C 4.600785 2.807451 0.000000 9 H 3.797713 4.188329 3.335413 0.000000 10 C 4.856459 2.423053 1.396271 4.547582 0.000000 11 C 4.092035 1.397004 2.428363 4.890685 1.401086 12 H 5.547875 3.895502 1.088083 3.593155 2.157296 13 H 5.923667 3.408510 2.155679 5.469693 1.089551 14 H 4.788867 2.158497 3.412299 5.969824 2.161190 15 O 2.002875 3.394378 4.066439 2.926067 4.709895 16 O 4.620627 5.625009 4.887849 2.878979 6.009254 17 S 3.591388 4.241695 3.722899 2.488614 4.700428 18 H 1.802627 3.359010 4.197633 2.271802 4.902260 19 H 4.925747 4.603141 2.703265 1.751123 4.082239 11 12 13 14 15 11 C 0.000000 12 H 3.413228 0.000000 13 H 2.160031 2.481615 0.000000 14 H 1.088411 4.308574 2.485472 0.000000 15 O 4.440028 4.772725 5.725300 5.326317 0.000000 16 O 6.326218 5.021360 6.845726 7.332149 2.744706 17 S 4.918337 4.070093 5.580321 5.901443 1.676540 18 H 4.572251 4.934530 5.981930 5.496660 2.094413 19 H 4.860286 2.490397 4.776817 5.927842 3.636597 16 17 18 19 16 O 0.000000 17 S 1.454668 0.000000 18 H 3.786280 3.064628 0.000000 19 H 2.889294 2.483203 3.777625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1874802 0.7291018 0.6071049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8395325914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000128 -0.000080 0.000039 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680560072752E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.79D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001170537 0.001508005 -0.002279521 2 6 -0.002932159 -0.000524344 -0.005205582 3 6 -0.002611155 -0.000751218 -0.006410768 4 6 -0.002574654 -0.001523012 -0.005590905 5 1 -0.000017244 -0.000002837 0.000257665 6 1 0.000056970 0.000107951 -0.000178790 7 6 -0.001146172 -0.000017103 0.000590239 8 6 -0.000788267 -0.000596014 -0.000260036 9 1 0.000124318 -0.000546603 -0.000177836 10 6 0.000703018 0.000101864 0.002687998 11 6 0.000201892 -0.000046551 0.002797897 12 1 0.000050227 -0.000047471 0.000144611 13 1 0.000181703 0.000023085 0.000454549 14 1 0.000100677 0.000035764 0.000430736 15 8 -0.004930557 0.004930158 0.002716790 16 8 0.002419338 0.007452915 0.003981355 17 16 0.012208172 -0.010097465 0.006670250 18 1 0.000256321 0.000213175 -0.000038806 19 1 -0.000131891 -0.000220298 -0.000589844 ------------------------------------------------------------------- Cartesian Forces: Max 0.012208172 RMS 0.003195372 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 = 0.000000983 at pt 33 Maximum DWI gradient std dev = 0.003495239 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26837 NET REACTION COORDINATE UP TO THIS POINT = 4.57497 # 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 -0.259471 1.696526 0.630339 2 6 0 0.908280 0.771701 0.433689 3 6 0 0.625017 -0.605207 0.558013 4 6 0 -0.768828 -0.981525 0.889958 5 1 0 2.346910 2.260170 -0.191596 6 1 0 -0.046223 2.751684 0.372914 7 6 0 2.134083 1.196754 -0.091947 8 6 0 1.590513 -1.546189 0.168700 9 1 0 -1.106902 -0.592228 1.866364 10 6 0 2.786822 -1.115395 -0.409154 11 6 0 3.060306 0.251850 -0.541286 12 1 0 1.390738 -2.610046 0.278910 13 1 0 3.508719 -1.848700 -0.767331 14 1 0 3.990312 0.578102 -1.003299 15 8 0 -1.254780 1.328013 -0.348593 16 8 0 -3.190723 -0.584643 -0.110038 17 16 0 -1.824172 -0.251354 -0.484354 18 1 0 -0.697300 1.651054 1.642928 19 1 0 -0.944961 -2.067022 0.938376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502536 0.000000 3 C 2.466886 1.411230 0.000000 4 C 2.738394 2.468740 1.481421 0.000000 5 H 2.790429 2.162447 3.425962 4.624518 0.000000 6 H 1.106843 2.198886 3.428344 3.837492 2.507456 7 C 2.549622 1.399842 2.438605 3.759779 1.089072 8 C 3.761749 2.430695 1.403280 2.530919 3.897476 9 H 2.735743 2.823795 2.170597 1.104180 4.929522 10 C 4.274032 2.792926 2.422624 3.787910 3.411056 11 C 3.805354 2.419099 2.806000 4.269888 2.159762 12 H 4.625285 3.419494 2.164165 2.772939 4.985444 13 H 5.359232 3.882169 3.408600 4.668620 4.308607 14 H 4.688316 3.406073 3.893986 5.354089 2.487767 15 O 1.443867 2.366491 2.844804 2.665357 3.723672 16 O 3.787364 4.351682 3.873833 2.650109 6.226154 17 S 2.735885 3.058715 2.685194 1.880328 4.877641 18 H 1.104127 2.193948 2.831302 2.739078 3.606066 19 H 3.837848 3.427472 2.178625 1.100759 5.553183 6 7 8 9 10 6 H 0.000000 7 C 2.718021 0.000000 8 C 4.603512 2.808406 0.000000 9 H 3.812766 4.188010 3.326883 0.000000 10 C 4.857167 2.423371 1.396658 4.540129 0.000000 11 C 4.090899 1.397369 2.428439 4.886192 1.400575 12 H 5.551743 3.896387 1.088048 3.581872 2.157884 13 H 5.924636 3.408895 2.155732 5.460680 1.089570 14 H 4.786651 2.158443 3.412511 5.965419 2.160863 15 O 2.002005 3.401102 4.077294 2.935171 4.723183 16 O 4.610011 5.614915 4.884924 2.872025 6.008511 17 S 3.593640 4.233059 3.709872 2.481239 4.691853 18 H 1.802283 3.351553 4.198785 2.291290 4.899325 19 H 4.934309 4.603728 2.700425 1.749973 4.080151 11 12 13 14 15 11 C 0.000000 12 H 3.413301 0.000000 13 H 2.159741 2.481957 0.000000 14 H 1.088489 4.308844 2.485353 0.000000 15 O 4.451430 4.785482 5.740886 5.338726 0.000000 16 O 6.321476 5.024273 6.849263 7.329198 2.731856 17 S 4.910659 4.059759 5.574165 5.896229 1.684351 18 H 4.565979 4.937350 5.978982 5.488847 2.093154 19 H 4.858881 2.487018 4.774135 5.926525 3.643974 16 17 18 19 16 O 0.000000 17 S 1.455561 0.000000 18 H 3.779998 3.068277 0.000000 19 H 2.887917 2.468567 3.792337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1920914 0.7314353 0.6075445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9633135271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000215 -0.000134 0.000112 Rot= 1.000000 -0.000049 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.694114556409E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.97D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.92D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=6.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000965142 0.001177432 -0.001977583 2 6 -0.002436275 -0.000377043 -0.004386626 3 6 -0.001724983 -0.000643702 -0.005007423 4 6 -0.000828978 -0.002338688 -0.003181200 5 1 -0.000021406 -0.000008147 0.000171837 6 1 0.000016362 0.000073715 -0.000200372 7 6 -0.000954410 -0.000051207 0.000177012 8 6 -0.000505710 -0.000558695 -0.000676492 9 1 0.000140523 -0.000478533 -0.000096545 10 6 0.000901612 -0.000017523 0.002507757 11 6 0.000427128 -0.000040214 0.002696836 12 1 0.000025861 -0.000041881 0.000057038 13 1 0.000203905 0.000025069 0.000453484 14 1 0.000129832 0.000022431 0.000449592 15 8 -0.005305325 0.003545331 0.002494127 16 8 0.002025345 0.007115864 0.003752003 17 16 0.008643898 -0.007330626 0.003199211 18 1 0.000210811 0.000176374 -0.000048780 19 1 0.000016953 -0.000249959 -0.000383876 ------------------------------------------------------------------- Cartesian Forces: Max 0.008643898 RMS 0.002472146 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 = 0.000000427 at pt 33 Maximum DWI gradient std dev = 0.003264157 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26841 NET REACTION COORDINATE UP TO THIS POINT = 4.84338 # 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 -0.262156 1.699253 0.624861 2 6 0 0.901913 0.770643 0.422111 3 6 0 0.621110 -0.606974 0.545490 4 6 0 -0.769761 -0.988542 0.882718 5 1 0 2.346025 2.260071 -0.187358 6 1 0 -0.046341 2.753708 0.365608 7 6 0 2.131559 1.196591 -0.091935 8 6 0 1.589544 -1.547766 0.166410 9 1 0 -1.102327 -0.607027 1.864665 10 6 0 2.789834 -1.115481 -0.402283 11 6 0 3.061903 0.251727 -0.533659 12 1 0 1.391490 -2.611632 0.279422 13 1 0 3.516351 -1.848088 -0.752500 14 1 0 3.995464 0.578931 -0.987957 15 8 0 -1.266224 1.334433 -0.343399 16 8 0 -3.187035 -0.569778 -0.102218 17 16 0 -1.816302 -0.258095 -0.482068 18 1 0 -0.690925 1.656495 1.641749 19 1 0 -0.942913 -2.075463 0.927474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502825 0.000000 3 C 2.470858 1.411347 0.000000 4 C 2.747434 2.470098 1.481161 0.000000 5 H 2.788696 2.162246 3.425251 4.626734 0.000000 6 H 1.107097 2.198846 3.431039 3.846449 2.504568 7 C 2.548792 1.399180 2.437338 3.760640 1.089078 8 C 3.765914 2.431716 1.402375 2.528270 3.898338 9 H 2.749896 2.827705 2.170359 1.104705 4.931752 10 C 4.276961 2.793086 2.420788 3.786563 3.411380 11 C 3.806162 2.418331 2.803462 4.269197 2.160059 12 H 4.630076 3.420501 2.164008 2.769367 4.986232 13 H 5.362636 3.882364 3.406987 4.667281 4.308831 14 H 4.688671 3.405158 3.891542 5.353855 2.487537 15 O 1.441795 2.367421 2.849774 2.673210 3.732224 16 O 3.772541 4.334876 3.863014 2.643610 6.215308 17 S 2.733473 3.043771 2.668065 1.868540 4.873703 18 H 1.104415 2.193031 2.836637 2.752919 3.596248 19 H 3.847530 3.429154 2.179114 1.101536 5.554891 6 7 8 9 10 6 H 0.000000 7 C 2.716101 0.000000 8 C 4.606352 2.809274 0.000000 9 H 3.828422 4.188000 3.318920 0.000000 10 C 4.858411 2.423905 1.396774 4.532824 0.000000 11 C 4.090204 1.397651 2.428191 4.881622 1.400192 12 H 5.555326 3.897200 1.088029 3.570793 2.158369 13 H 5.926168 3.409409 2.155730 5.451786 1.089584 14 H 4.785183 2.158356 3.412309 5.960824 2.160460 15 O 2.001286 3.409863 4.089302 2.944770 4.738897 16 O 4.596562 5.604249 4.883066 2.866360 6.009225 17 S 3.594756 4.225391 3.699131 2.477634 4.685933 18 H 1.802194 3.344188 4.200530 2.311379 4.896693 19 H 4.943726 4.604119 2.696483 1.749298 4.077158 11 12 13 14 15 11 C 0.000000 12 H 3.413239 0.000000 13 H 2.159546 2.482518 0.000000 14 H 1.088570 4.308900 2.485038 0.000000 15 O 4.465550 4.798205 5.759238 5.354587 0.000000 16 O 6.317455 5.027694 6.855095 7.327507 2.715456 17 S 4.905045 4.050794 5.571212 5.893485 1.690550 18 H 4.559550 4.940576 5.976262 5.480761 2.091771 19 H 4.856879 2.481307 4.770644 5.924715 3.653360 16 17 18 19 16 O 0.000000 17 S 1.456139 0.000000 18 H 3.772039 3.072902 0.000000 19 H 2.891960 2.460172 3.808043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1961201 0.7332390 0.6077114 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0432811758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000280 -0.000173 0.000133 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705161019683E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.53D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.42D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905278 0.000734994 -0.001818940 2 6 -0.001952115 -0.000340552 -0.003659057 3 6 -0.000994862 -0.000609733 -0.003747501 4 6 0.000043853 -0.002424555 -0.001943792 5 1 -0.000037428 -0.000009729 0.000081844 6 1 -0.000018969 0.000035646 -0.000212897 7 6 -0.000801996 -0.000092981 -0.000138834 8 6 -0.000151810 -0.000498065 -0.000875088 9 1 0.000137231 -0.000396906 -0.000058825 10 6 0.001138240 -0.000059443 0.002255704 11 6 0.000655062 -0.000007588 0.002571620 12 1 0.000019909 -0.000039874 -0.000020973 13 1 0.000210588 0.000029463 0.000416376 14 1 0.000142895 0.000023280 0.000447957 15 8 -0.005144978 0.002413778 0.002315150 16 8 0.001539908 0.006584078 0.003397264 17 16 0.005860106 -0.005246462 0.001315368 18 1 0.000177129 0.000136558 -0.000059585 19 1 0.000082518 -0.000231909 -0.000265790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006584078 RMS 0.001971570 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 = 0.000000153 at pt 33 Maximum DWI gradient std dev = 0.003189248 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26872 NET REACTION COORDINATE UP TO THIS POINT = 5.11211 # 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 -0.265100 1.701071 0.618840 2 6 0 0.895886 0.769383 0.410581 3 6 0 0.618564 -0.609050 0.534260 4 6 0 -0.768893 -0.996490 0.876952 5 1 0 2.344231 2.259855 -0.185648 6 1 0 -0.047540 2.754716 0.356702 7 6 0 2.129032 1.196278 -0.092821 8 6 0 1.589566 -1.549428 0.163328 9 1 0 -1.097196 -0.621542 1.863177 10 6 0 2.794189 -1.115607 -0.394922 11 6 0 3.064547 0.251752 -0.525023 12 1 0 1.392474 -2.613357 0.277424 13 1 0 3.525713 -1.847241 -0.736650 14 1 0 4.002182 0.580163 -0.970161 15 8 0 -1.279063 1.339549 -0.337736 16 8 0 -3.183944 -0.553556 -0.093834 17 16 0 -1.810044 -0.263887 -0.481013 18 1 0 -0.684510 1.661398 1.640077 19 1 0 -0.939065 -2.084478 0.917911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503098 0.000000 3 C 2.474808 1.411481 0.000000 4 C 2.756314 2.471295 1.480737 0.000000 5 H 2.787122 2.162106 3.424444 4.628655 0.000000 6 H 1.107346 2.198750 3.433677 3.855199 2.501919 7 C 2.548165 1.398679 2.435971 3.761205 1.089094 8 C 3.770016 2.432943 1.401694 2.525337 3.898967 9 H 2.763204 2.831446 2.170256 1.104993 4.933920 10 C 4.280261 2.793846 2.419364 3.785156 3.411745 11 C 3.807295 2.417930 2.801052 4.268361 2.160210 12 H 4.634480 3.421587 2.163827 2.764995 4.986830 13 H 5.366390 3.883150 3.405855 4.665955 4.309031 14 H 4.689462 3.404604 3.889265 5.353580 2.487092 15 O 1.440089 2.369698 2.856291 2.681944 3.741438 16 O 3.756448 4.318520 3.854432 2.640282 6.203583 17 S 2.730859 3.030617 2.654816 1.861390 4.869755 18 H 1.104719 2.192031 2.841789 2.766559 3.586739 19 H 3.856690 3.430590 2.179514 1.101977 5.556178 6 7 8 9 10 6 H 0.000000 7 C 2.714455 0.000000 8 C 4.609031 2.809900 0.000000 9 H 3.843224 4.187953 3.311971 0.000000 10 C 4.860016 2.424564 1.396768 4.526145 0.000000 11 C 4.089908 1.397896 2.427684 4.877115 1.399890 12 H 5.558428 3.897809 1.088029 3.560955 2.158728 13 H 5.928032 3.410021 2.155765 5.443596 1.089585 14 H 4.784296 2.158242 3.411843 5.956136 2.160042 15 O 2.000398 3.419886 4.101985 2.953469 4.756305 16 O 4.580904 5.593714 4.883061 2.861648 6.012040 17 S 3.594461 4.218897 3.691224 2.476146 4.683140 18 H 1.802256 3.336958 4.202572 2.330643 4.894315 19 H 4.952532 4.604146 2.692516 1.748918 4.074239 11 12 13 14 15 11 C 0.000000 12 H 3.413004 0.000000 13 H 2.159452 2.483141 0.000000 14 H 1.088651 4.308783 2.484721 0.000000 15 O 4.481665 4.810509 5.779329 5.372911 0.000000 16 O 6.314910 5.032317 6.863406 7.327596 2.696648 17 S 4.901985 4.043681 5.571595 5.893526 1.695133 18 H 4.553041 4.944109 5.973722 5.472430 2.090174 19 H 4.854785 2.475077 4.767399 5.922925 3.662815 16 17 18 19 16 O 0.000000 17 S 1.456509 0.000000 18 H 3.762930 3.077755 0.000000 19 H 2.899454 2.455636 3.823337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2005988 0.7344091 0.6075639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0908571078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000321 -0.000190 0.000110 Rot= 1.000000 -0.000023 0.000088 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714380925708E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.18D-07 Max=8.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.77D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000809397 0.000354558 -0.001659328 2 6 -0.001510560 -0.000364921 -0.003032659 3 6 -0.000493436 -0.000607578 -0.002820729 4 6 0.000374406 -0.002144628 -0.001430806 5 1 -0.000052556 -0.000008878 0.000009489 6 1 -0.000036470 0.000004443 -0.000207166 7 6 -0.000653458 -0.000128322 -0.000350619 8 6 0.000181952 -0.000427935 -0.000896318 9 1 0.000122403 -0.000318493 -0.000050082 10 6 0.001323846 -0.000035273 0.002012152 11 6 0.000839995 0.000057327 0.002404566 12 1 0.000029505 -0.000037769 -0.000069047 13 1 0.000207813 0.000035008 0.000367826 14 1 0.000143615 0.000030391 0.000428491 15 8 -0.004656268 0.001555932 0.002072152 16 8 0.001033706 0.005904303 0.003001975 17 16 0.003707888 -0.003771761 0.000493525 18 1 0.000151363 0.000098854 -0.000067035 19 1 0.000095653 -0.000195258 -0.000206387 ------------------------------------------------------------------- Cartesian Forces: Max 0.005904303 RMS 0.001603842 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 = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.003674929 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 5.38109 # 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 -0.268066 1.701887 0.612397 2 6 0 0.890420 0.767760 0.399224 3 6 0 0.617182 -0.611516 0.524017 4 6 0 -0.767109 -1.004547 0.871453 5 1 0 2.341480 2.259583 -0.186464 6 1 0 -0.049388 2.754673 0.346741 7 6 0 2.126630 1.195827 -0.094515 8 6 0 1.590803 -1.551108 0.159837 9 1 0 -1.091804 -0.635367 1.861263 10 6 0 2.799964 -1.115581 -0.387089 11 6 0 3.068320 0.252074 -0.515547 12 1 0 1.394292 -2.615204 0.273499 13 1 0 3.536674 -1.846002 -0.720142 14 1 0 4.010275 0.582044 -0.950470 15 8 0 -1.292474 1.343376 -0.331860 16 8 0 -3.181817 -0.536545 -0.085063 17 16 0 -1.805562 -0.268834 -0.480559 18 1 0 -0.677978 1.665508 1.637945 19 1 0 -0.934533 -2.093354 0.908603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503372 0.000000 3 C 2.478570 1.411607 0.000000 4 C 2.764225 2.472140 1.480354 0.000000 5 H 2.785487 2.161976 3.423623 4.630017 0.000000 6 H 1.107588 2.198594 3.436127 3.862924 2.499134 7 C 2.547624 1.398296 2.434646 3.761444 1.089124 8 C 3.773881 2.434130 1.401213 2.522871 3.899334 9 H 2.775061 2.834702 2.170121 1.105189 4.935723 10 C 4.283679 2.794927 2.418415 3.784213 3.412065 11 C 3.808633 2.417847 2.799028 4.267714 2.160251 12 H 4.638487 3.422592 2.163660 2.761054 4.987211 13 H 5.370217 3.884249 3.405191 4.665166 4.309191 14 H 4.690502 3.404358 3.887387 5.353511 2.486507 15 O 1.438598 2.372941 2.863724 2.690114 3.750494 16 O 3.739916 4.303355 3.848245 2.639083 6.191561 17 S 2.728038 3.019415 2.645051 1.856770 4.865938 18 H 1.105034 2.190948 2.846596 2.779325 3.577502 19 H 3.864682 3.431602 2.179809 1.102230 5.556932 6 7 8 9 10 6 H 0.000000 7 C 2.712887 0.000000 8 C 4.611389 2.810241 0.000000 9 H 3.856524 4.187678 3.306026 0.000000 10 C 4.861705 2.425198 1.396740 4.520127 0.000000 11 C 4.089822 1.398112 2.427070 4.872721 1.399642 12 H 5.561038 3.898167 1.088042 3.552664 2.158972 13 H 5.929948 3.410624 2.155862 5.436184 1.089579 14 H 4.783715 2.158126 3.411300 5.951398 2.159672 15 O 1.999381 3.430507 4.114984 2.960655 4.774680 16 O 4.564064 5.583978 4.885408 2.857639 6.017325 17 S 3.593073 4.213834 3.686411 2.475465 4.683651 18 H 1.802391 3.329841 4.204615 2.348435 4.891962 19 H 4.960094 4.603876 2.689238 1.748720 4.072017 11 12 13 14 15 11 C 0.000000 12 H 3.412660 0.000000 13 H 2.159430 2.483706 0.000000 14 H 1.088723 4.308580 2.484503 0.000000 15 O 4.499023 4.822398 5.800308 5.392723 0.000000 16 O 6.314384 5.038865 6.874309 7.329827 2.676682 17 S 4.901765 4.038951 5.575334 5.896506 1.698409 18 H 4.546435 4.947778 5.971144 5.463836 2.088422 19 H 4.853047 2.469638 4.765048 5.921573 3.671237 16 17 18 19 16 O 0.000000 17 S 1.456764 0.000000 18 H 3.753266 3.082400 0.000000 19 H 2.908833 2.453026 3.837551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2061547 0.7349101 0.6070701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134781904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000356 -0.000193 0.000072 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722144242094E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.66D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.18D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.26D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661108 0.000081129 -0.001478503 2 6 -0.001127123 -0.000398875 -0.002518501 3 6 -0.000185815 -0.000604539 -0.002216674 4 6 0.000447305 -0.001782635 -0.001245966 5 1 -0.000059261 -0.000007884 -0.000035755 6 1 -0.000039156 -0.000016809 -0.000188353 7 6 -0.000496059 -0.000143850 -0.000460549 8 6 0.000444117 -0.000353714 -0.000810548 9 1 0.000107170 -0.000254659 -0.000052770 10 6 0.001428630 0.000024562 0.001812560 11 6 0.000955039 0.000135036 0.002194540 12 1 0.000046242 -0.000033478 -0.000086686 13 1 0.000199723 0.000040702 0.000324836 14 1 0.000135273 0.000037863 0.000395470 15 8 -0.003968508 0.000945148 0.001777287 16 8 0.000558689 0.005128820 0.002630146 17 16 0.001996223 -0.002705478 0.000207037 18 1 0.000131859 0.000066829 -0.000070172 19 1 0.000086760 -0.000158167 -0.000177400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005128820 RMS 0.001313937 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004464030 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 5.65016 # 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 -0.270764 1.701776 0.605676 2 6 0 0.885654 0.765715 0.388005 3 6 0 0.616681 -0.614379 0.514207 4 6 0 -0.764931 -1.012415 0.865481 5 1 0 2.338045 2.259326 -0.189254 6 1 0 -0.051416 2.753702 0.336247 7 6 0 2.124528 1.195300 -0.096822 8 6 0 1.593327 -1.552743 0.156260 9 1 0 -1.086167 -0.648607 1.858600 10 6 0 2.807137 -1.115244 -0.378662 11 6 0 3.073198 0.252804 -0.505422 12 1 0 1.397399 -2.617115 0.268508 13 1 0 3.549195 -1.844254 -0.702789 14 1 0 4.019513 0.584673 -0.929443 15 8 0 -1.305687 1.346041 -0.326046 16 8 0 -3.180928 -0.519311 -0.075915 17 16 0 -1.803056 -0.272996 -0.480301 18 1 0 -0.671204 1.668706 1.635410 19 1 0 -0.929896 -2.101879 0.898738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503626 0.000000 3 C 2.482035 1.411713 0.000000 4 C 2.771016 2.472683 1.480094 0.000000 5 H 2.783642 2.161837 3.422883 4.630898 0.000000 6 H 1.107815 2.198379 3.438312 3.869474 2.496014 7 C 2.547046 1.398002 2.433495 3.761516 1.089167 8 C 3.777394 2.435109 1.400889 2.521176 3.899469 9 H 2.785497 2.837434 2.169851 1.105366 4.937105 10 C 4.286956 2.796047 2.417887 3.783931 3.412278 11 C 3.810005 2.417982 2.797522 4.267480 2.160218 12 H 4.642119 3.423406 2.163525 2.758099 4.987388 13 H 5.373872 3.885386 3.404895 4.665095 4.309289 14 H 4.691587 3.404338 3.886016 5.353816 2.485895 15 O 1.437261 2.376683 2.871371 2.697123 3.758935 16 O 3.723822 4.289943 3.844362 2.639398 6.180028 17 S 2.725250 3.010322 2.638317 1.853530 4.862724 18 H 1.105349 2.189799 2.851004 2.791055 3.568446 19 H 3.871450 3.432224 2.180005 1.102384 5.557272 6 7 8 9 10 6 H 0.000000 7 C 2.711254 0.000000 8 C 4.613355 2.810332 0.000000 9 H 3.868329 4.187150 3.300774 0.000000 10 C 4.863245 2.425696 1.396739 4.514521 0.000000 11 C 4.089756 1.398294 2.426488 4.868414 1.399433 12 H 5.563212 3.898293 1.088060 3.545634 2.159122 13 H 5.931711 3.411123 2.156007 5.429260 1.089572 14 H 4.783212 2.158029 3.410818 5.946606 2.159383 15 O 1.998334 3.441169 4.127936 2.966393 4.793330 16 O 4.547124 5.575679 4.890338 2.854311 6.025256 17 S 3.591085 4.210566 3.684885 2.474969 4.687599 18 H 1.802547 3.322779 4.206391 2.364730 4.889347 19 H 4.966365 4.603480 2.686908 1.748644 4.070701 11 12 13 14 15 11 C 0.000000 12 H 3.412288 0.000000 13 H 2.159440 2.484141 0.000000 14 H 1.088780 4.308366 2.484403 0.000000 15 O 4.516855 4.833920 5.821495 5.413089 0.000000 16 O 6.316228 5.047821 6.887889 7.334415 2.656809 17 S 4.904585 4.037143 5.582557 5.902511 1.700721 18 H 4.539657 4.951344 5.968236 5.454945 2.086622 19 H 4.851903 2.465555 4.763771 5.920849 3.678242 16 17 18 19 16 O 0.000000 17 S 1.456960 0.000000 18 H 3.743631 3.086670 0.000000 19 H 2.919181 2.451320 3.850574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2130076 0.7347337 0.6062021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135552315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000395 -0.000191 0.000038 Rot= 1.000000 -0.000014 0.000093 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728691766503E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=6.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.02D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486921 -0.000093458 -0.001287888 2 6 -0.000805638 -0.000415260 -0.002106186 3 6 -0.000012598 -0.000584724 -0.001840656 4 6 0.000418454 -0.001459581 -0.001189731 5 1 -0.000056610 -0.000007443 -0.000055804 6 1 -0.000033571 -0.000028835 -0.000163260 7 6 -0.000334196 -0.000139502 -0.000485358 8 6 0.000622251 -0.000279139 -0.000677574 9 1 0.000095044 -0.000208428 -0.000058366 10 6 0.001456541 0.000090035 0.001657162 11 6 0.000999666 0.000204866 0.001957622 12 1 0.000062566 -0.000027644 -0.000083678 13 1 0.000187657 0.000045906 0.000292217 14 1 0.000121271 0.000042942 0.000353970 15 8 -0.003201189 0.000527245 0.001452256 16 8 0.000150739 0.004309955 0.002319182 17 16 0.000627743 -0.001890955 0.000150129 18 1 0.000116452 0.000041136 -0.000069674 19 1 0.000072338 -0.000127115 -0.000164364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309955 RMS 0.001081689 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005413637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 5.91922 # 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 -0.272941 1.700877 0.598819 2 6 0 0.881687 0.763281 0.376885 3 6 0 0.616809 -0.617573 0.504350 4 6 0 -0.762634 -1.020053 0.858584 5 1 0 2.334365 2.259146 -0.193236 6 1 0 -0.053257 2.751992 0.325668 7 6 0 2.122925 1.194772 -0.099486 8 6 0 1.597094 -1.554272 0.152839 9 1 0 -1.080239 -0.661641 1.855030 10 6 0 2.815600 -1.114507 -0.369507 11 6 0 3.079081 0.253991 -0.494850 12 1 0 1.402008 -2.619010 0.263235 13 1 0 3.563200 -1.841954 -0.684264 14 1 0 4.029628 0.588023 -0.907660 15 8 0 -1.318011 1.347698 -0.320617 16 8 0 -3.181443 -0.502477 -0.066274 17 16 0 -1.802717 -0.276339 -0.480016 18 1 0 -0.664135 1.670927 1.632517 19 1 0 -0.925386 -2.110074 0.887621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503830 0.000000 3 C 2.485114 1.411795 0.000000 4 C 2.776821 2.473076 1.479978 0.000000 5 H 2.781557 2.161694 3.422299 4.631508 0.000000 6 H 1.108023 2.198116 3.440186 3.874989 2.492568 7 C 2.546359 1.397779 2.432611 3.761622 1.089214 8 C 3.780466 2.435787 1.400687 2.520274 3.899422 9 H 2.794868 2.839800 2.169390 1.105548 4.938209 10 C 4.289886 2.797000 2.417695 3.784294 3.412358 11 C 3.811252 2.418231 2.796571 4.267756 2.160142 12 H 4.645373 3.423966 2.163429 2.756225 4.987390 13 H 5.377168 3.886361 3.404869 4.665698 4.309311 14 H 4.692550 3.404454 3.885173 5.354559 2.485351 15 O 1.436060 2.380488 2.878609 2.702814 3.766538 16 O 3.708976 4.278733 3.842601 2.640812 6.169831 17 S 2.722771 3.003517 2.634297 1.851143 4.860697 18 H 1.105650 2.188606 2.854963 2.801794 3.559547 19 H 3.877169 3.432569 2.180097 1.102487 5.557365 6 7 8 9 10 6 H 0.000000 7 C 2.709512 0.000000 8 C 4.614915 2.810233 0.000000 9 H 3.878985 4.186485 3.295809 0.000000 10 C 4.864506 2.426001 1.396780 4.509014 0.000000 11 C 4.089596 1.398433 2.426026 4.864181 1.399257 12 H 5.565012 3.898233 1.088078 3.539301 2.159198 13 H 5.933217 3.411460 2.156172 5.422424 1.089568 14 H 4.782657 2.157963 3.410471 5.941789 2.159186 15 O 1.997330 3.451424 4.140462 2.971097 4.811608 16 O 4.531085 5.569388 4.897826 2.851632 6.035814 17 S 3.588945 4.209470 3.686778 2.474443 4.695059 18 H 1.802700 3.315759 4.207673 2.379817 4.886235 19 H 4.971527 4.603106 2.685465 1.748662 4.070196 11 12 13 14 15 11 C 0.000000 12 H 3.411950 0.000000 13 H 2.159453 2.484416 0.000000 14 H 1.088820 4.308184 2.484401 0.000000 15 O 4.534420 4.845013 5.842289 5.433136 0.000000 16 O 6.320608 5.059280 6.904081 7.341435 2.638222 17 S 4.910542 4.038661 5.593383 5.911535 1.702306 18 H 4.532666 4.954537 5.964744 5.445786 2.084889 19 H 4.851369 2.462851 4.763414 5.920720 3.683773 16 17 18 19 16 O 0.000000 17 S 1.457123 0.000000 18 H 3.734490 3.090471 0.000000 19 H 2.929861 2.450046 3.862524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2211204 0.7338938 0.6049454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0912323975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000440 -0.000190 0.000014 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734228678137E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.83D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318670 -0.000192933 -0.001104688 2 6 -0.000544743 -0.000406765 -0.001771457 3 6 0.000078595 -0.000545309 -0.001598403 4 6 0.000357567 -0.001201685 -0.001183154 5 1 -0.000047438 -0.000007193 -0.000058207 6 1 -0.000025024 -0.000033748 -0.000137044 7 6 -0.000180669 -0.000123443 -0.000449526 8 6 0.000722696 -0.000208492 -0.000537069 9 1 0.000085249 -0.000177834 -0.000064610 10 6 0.001421830 0.000141551 0.001530477 11 6 0.000989766 0.000253331 0.001718417 12 1 0.000073986 -0.000021452 -0.000070808 13 1 0.000171841 0.000049931 0.000267497 14 1 0.000105275 0.000044926 0.000309447 15 8 -0.002456797 0.000253983 0.001115862 16 8 -0.000166857 0.003501617 0.002088952 17 16 -0.000427981 -0.001245323 0.000171833 18 1 0.000102624 0.000021290 -0.000066596 19 1 0.000058750 -0.000102451 -0.000160922 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501617 RMS 0.000902087 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006429957 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 6.18823 # 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 -0.274448 1.699357 0.591954 2 6 0 0.878586 0.760566 0.365929 3 6 0 0.617376 -0.620968 0.494186 4 6 0 -0.760371 -1.027472 0.850480 5 1 0 2.330900 2.259075 -0.197630 6 1 0 -0.054683 2.749757 0.315394 7 6 0 2.121992 1.194305 -0.102216 8 6 0 1.601944 -1.555636 0.149741 9 1 0 -1.074067 -0.674892 1.850455 10 6 0 2.825125 -1.113367 -0.359599 11 6 0 3.085798 0.255605 -0.484038 12 1 0 1.408043 -2.620802 0.258230 13 1 0 3.578424 -1.839152 -0.664450 14 1 0 4.040323 0.591957 -0.885692 15 8 0 -1.328890 1.348519 -0.315947 16 8 0 -3.183359 -0.486711 -0.055938 17 16 0 -1.804627 -0.278789 -0.479610 18 1 0 -0.656890 1.672139 1.629286 19 1 0 -0.921081 -2.117998 0.874661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503963 0.000000 3 C 2.487733 1.411848 0.000000 4 C 2.781825 2.473469 1.479993 0.000000 5 H 2.779310 2.161560 3.421903 4.632049 0.000000 6 H 1.108207 2.197824 3.441717 3.879662 2.488969 7 C 2.545559 1.397621 2.432031 3.761906 1.089258 8 C 3.783038 2.436139 1.400578 2.520025 3.899239 9 H 2.803618 2.842044 2.168722 1.105743 4.939293 10 C 4.292345 2.797683 2.417760 3.785162 3.412310 11 C 3.812274 2.418515 2.796142 4.268518 2.160045 12 H 4.648217 3.424262 2.163369 2.755264 4.987251 13 H 5.379983 3.887073 3.405028 4.666796 4.309258 14 H 4.693296 3.404638 3.884818 5.355699 2.484923 15 O 1.434997 2.384029 2.884986 2.707231 3.773217 16 O 3.696000 4.270020 3.842688 2.642894 6.161694 17 S 2.720801 2.999138 2.632767 1.849361 4.860334 18 H 1.105921 2.187402 2.858417 2.811610 3.550916 19 H 3.882042 3.432745 2.180071 1.102569 5.557333 6 7 8 9 10 6 H 0.000000 7 C 2.707719 0.000000 8 C 4.616088 2.810001 0.000000 9 H 3.888930 4.185882 3.290771 0.000000 10 C 4.865454 2.426106 1.396854 4.503365 0.000000 11 C 4.089317 1.398524 2.425715 4.860058 1.399114 12 H 5.566484 3.898036 1.088093 3.533074 2.159212 13 H 5.934446 3.411621 2.156331 5.415341 1.089567 14 H 4.782028 2.157928 3.410274 5.937035 2.159076 15 O 1.996412 3.460931 4.152200 2.975302 4.828937 16 O 4.516772 5.565492 4.907548 2.849362 6.048702 17 S 3.586980 4.210792 3.692038 2.473826 4.705904 18 H 1.802839 3.308868 4.208316 2.394057 4.882534 19 H 4.975788 4.602817 2.684663 1.748752 4.070226 11 12 13 14 15 11 C 0.000000 12 H 3.411677 0.000000 13 H 2.159452 2.484526 0.000000 14 H 1.088842 4.308047 2.484469 0.000000 15 O 4.551065 4.855511 5.862118 5.452105 0.000000 16 O 6.327451 5.072871 6.922507 7.350755 2.621971 17 S 4.919538 4.043597 5.607686 5.923390 1.703304 18 H 4.525531 4.957125 5.960560 5.436518 2.083326 19 H 4.851302 2.461223 4.763629 5.920999 3.687898 16 17 18 19 16 O 0.000000 17 S 1.457268 0.000000 18 H 3.726079 3.093681 0.000000 19 H 2.940241 2.448957 3.873551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2302787 0.7324448 0.6033173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0470602657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000483 -0.000192 -0.000004 Rot= 1.000000 -0.000024 0.000104 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738954307898E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.05D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.51D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179853 -0.000240732 -0.000942794 2 6 -0.000342258 -0.000377462 -0.001493043 3 6 0.000124042 -0.000491317 -0.001424633 4 6 0.000293481 -0.001002432 -0.001193249 5 1 -0.000035472 -0.000006716 -0.000050832 6 1 -0.000016701 -0.000033825 -0.000112945 7 6 -0.000049029 -0.000103805 -0.000377303 8 6 0.000758892 -0.000146397 -0.000412469 9 1 0.000076351 -0.000158751 -0.000071239 10 6 0.001340941 0.000171099 0.001415785 11 6 0.000944817 0.000275956 0.001500217 12 1 0.000078988 -0.000015706 -0.000055889 13 1 0.000153101 0.000052154 0.000246390 14 1 0.000090337 0.000044175 0.000266973 15 8 -0.001808404 0.000087221 0.000786776 16 8 -0.000382117 0.002758051 0.001943708 17 16 -0.001183457 -0.000735572 0.000199158 18 1 0.000088603 0.000006621 -0.000061789 19 1 0.000047739 -0.000082562 -0.000162821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002758051 RMS 0.000771555 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007380200 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 6.45720 # 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 -0.275280 1.697393 0.585185 2 6 0 0.876353 0.757723 0.355305 3 6 0 0.618245 -0.624400 0.483696 4 6 0 -0.758228 -1.034659 0.841065 5 1 0 2.328018 2.259119 -0.201771 6 1 0 -0.055616 2.747215 0.305727 7 6 0 2.121817 1.193930 -0.104719 8 6 0 1.607601 -1.556797 0.147038 9 1 0 -1.067823 -0.688653 1.844833 10 6 0 2.835357 -1.111898 -0.349079 11 6 0 3.093118 0.257544 -0.473159 12 1 0 1.415171 -2.622420 0.253765 13 1 0 3.594377 -1.835983 -0.643607 14 1 0 4.051291 0.596257 -0.864012 15 8 0 -1.337993 1.348703 -0.312399 16 8 0 -3.186458 -0.472583 -0.044675 17 16 0 -1.808650 -0.280300 -0.479095 18 1 0 -0.649767 1.672374 1.625719 19 1 0 -0.917009 -2.125663 0.859502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504023 0.000000 3 C 2.489862 1.411867 0.000000 4 C 2.786184 2.473955 1.480102 0.000000 5 H 2.777048 2.161447 3.421676 4.632644 0.000000 6 H 1.108366 2.197522 3.442899 3.883661 2.485458 7 C 2.544704 1.397525 2.431725 3.762416 1.089296 8 C 3.785099 2.436207 1.400546 2.520208 3.898959 9 H 2.812127 2.844384 2.167867 1.105947 4.940616 10 C 4.294302 2.798095 2.418006 3.786326 3.412162 11 C 3.813052 2.418796 2.796139 4.269641 2.159938 12 H 4.650619 3.424326 2.163341 2.754918 4.987006 13 H 5.382279 3.887517 3.405305 4.668141 4.309147 14 H 4.693815 3.404855 3.884859 5.357112 2.484622 15 O 1.434085 2.387136 2.890289 2.710539 3.778986 16 O 3.685170 4.263810 3.844215 2.645140 6.155999 17 S 2.719409 2.997158 2.633475 1.848043 4.861849 18 H 1.106154 2.186225 2.861336 2.820544 3.542766 19 H 3.886235 3.432824 2.179914 1.102652 5.557230 6 7 8 9 10 6 H 0.000000 7 C 2.705988 0.000000 8 C 4.616925 2.809680 0.000000 9 H 3.898539 4.185532 3.285434 0.000000 10 C 4.866133 2.426045 1.396944 4.497466 0.000000 11 C 4.088967 1.398568 2.425539 4.856110 1.399002 12 H 5.567665 3.897742 1.088105 3.526501 2.159173 13 H 5.935435 3.411629 2.156465 5.407846 1.089567 14 H 4.781380 2.157918 3.410203 5.932467 2.159038 15 O 1.995597 3.469492 4.162877 2.979508 4.844869 16 O 4.504670 5.564050 4.918870 2.847024 6.063303 17 S 3.585376 4.214508 3.700305 2.473099 4.719668 18 H 1.802964 3.302272 4.208296 2.407744 4.878329 19 H 4.979318 4.602595 2.684189 1.748891 4.070459 11 12 13 14 15 11 C 0.000000 12 H 3.411469 0.000000 13 H 2.159437 2.484491 0.000000 14 H 1.088847 4.307951 2.484581 0.000000 15 O 4.566314 4.865211 5.880493 5.469446 0.000000 16 O 6.336384 5.087814 6.942428 7.361980 2.608751 17 S 4.931190 4.051621 5.624936 5.937628 1.703806 18 H 4.518431 4.958980 5.955767 5.427406 2.081999 19 H 4.851472 2.460233 4.764016 5.921432 3.690772 16 17 18 19 16 O 0.000000 17 S 1.457412 0.000000 18 H 3.718314 3.096157 0.000000 19 H 2.949680 2.447903 3.883760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2401403 0.7304972 0.6013808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9837376530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000513 -0.000197 -0.000020 Rot= 1.000000 -0.000037 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743056514245E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.81D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081059 -0.000255569 -0.000809904 2 6 -0.000194559 -0.000336194 -0.001259095 3 6 0.000144572 -0.000430955 -0.001284015 4 6 0.000236911 -0.000849733 -0.001201653 5 1 -0.000023696 -0.000005851 -0.000039298 6 1 -0.000010055 -0.000031120 -0.000092606 7 6 0.000051813 -0.000085001 -0.000288062 8 6 0.000746841 -0.000096373 -0.000315342 9 1 0.000067654 -0.000146729 -0.000077861 10 6 0.001230941 0.000180333 0.001302838 11 6 0.000880899 0.000276296 0.001317411 12 1 0.000078237 -0.000010886 -0.000043237 13 1 0.000133317 0.000052197 0.000225859 14 1 0.000077973 0.000041517 0.000230148 15 8 -0.001291167 -0.000006742 0.000482775 16 8 -0.000496153 0.002123921 0.001870444 17 16 -0.001665827 -0.000349612 0.000203923 18 1 0.000073966 -0.000003593 -0.000056091 19 1 0.000039392 -0.000065905 -0.000166233 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123921 RMS 0.000681268 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008150906 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 6.72619 # 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 -0.275565 1.695158 0.578566 2 6 0 0.874895 0.754905 0.345205 3 6 0 0.619309 -0.627724 0.473015 4 6 0 -0.756247 -1.041586 0.830414 5 1 0 2.325922 2.259261 -0.205168 6 1 0 -0.056107 2.744554 0.296825 7 6 0 2.122375 1.193657 -0.106745 8 6 0 1.613727 -1.557749 0.144702 9 1 0 -1.061736 -0.703021 1.838204 10 6 0 2.845878 -1.110214 -0.338214 11 6 0 3.100774 0.259681 -0.462320 12 1 0 1.422912 -2.623831 0.249844 13 1 0 3.610468 -1.832615 -0.622274 14 1 0 4.062258 0.600702 -0.842884 15 8 0 -1.345263 1.348442 -0.310239 16 8 0 -3.190345 -0.460379 -0.032296 17 16 0 -1.814425 -0.280921 -0.478543 18 1 0 -0.643140 1.671742 1.621804 19 1 0 -0.913176 -2.133048 0.842138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504025 0.000000 3 C 2.491530 1.411850 0.000000 4 C 2.790027 2.474557 1.480261 0.000000 5 H 2.774921 2.161360 3.421570 4.633334 0.000000 6 H 1.108500 2.197228 3.443761 3.887129 2.482251 7 C 2.543869 1.397486 2.431616 3.763116 1.089325 8 C 3.786696 2.436071 1.400572 2.520596 3.898614 9 H 2.820640 2.846951 2.166870 1.106160 4.942338 10 C 4.295812 2.798304 2.418367 3.787573 3.411951 11 C 3.813621 2.419066 2.796427 4.270956 2.159825 12 H 4.652585 3.424218 2.163336 2.754868 4.986687 13 H 5.384092 3.887755 3.405650 4.669500 4.309000 14 H 4.694152 3.405087 3.885166 5.358641 2.484424 15 O 1.433332 2.389769 2.894523 2.712981 3.783944 16 O 3.676334 4.259765 3.846662 2.647056 6.152684 17 S 2.718540 2.997322 2.636057 1.847085 4.865155 18 H 1.106348 2.185114 2.863746 2.828647 3.535298 19 H 3.889882 3.432843 2.179625 1.102748 5.557066 6 7 8 9 10 6 H 0.000000 7 C 2.704428 0.000000 8 C 4.617499 2.809303 0.000000 9 H 3.908057 4.185543 3.279727 0.000000 10 C 4.866624 2.425872 1.397030 4.491330 0.000000 11 C 4.088618 1.398575 2.425456 4.852390 1.398923 12 H 5.568596 3.897386 1.088115 3.519357 2.159092 13 H 5.936244 3.411527 2.156566 5.399947 1.089565 14 H 4.780792 2.157926 3.410212 5.928173 2.159052 15 O 1.994888 3.477051 4.172354 2.984074 4.859160 16 O 4.494815 5.564743 4.930990 2.844051 6.078805 17 S 3.584185 4.220309 3.710923 2.472251 4.735594 18 H 1.803081 3.296136 4.207718 2.421064 4.873828 19 H 4.982262 4.602381 2.683770 1.749056 4.070615 11 12 13 14 15 11 C 0.000000 12 H 3.411310 0.000000 13 H 2.159415 2.484353 0.000000 14 H 1.088842 4.307878 2.484717 0.000000 15 O 4.579932 4.873955 5.897098 5.484899 0.000000 16 O 6.346778 5.103163 6.962914 7.374497 2.598733 17 S 4.944866 4.062035 5.644278 5.953605 1.703897 18 H 4.511583 4.960120 5.950595 5.418725 2.080935 19 H 4.851655 2.459469 4.764254 5.921793 3.692621 16 17 18 19 16 O 0.000000 17 S 1.457565 0.000000 18 H 3.710828 3.097784 0.000000 19 H 2.957695 2.446798 3.893229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2503271 0.7282060 0.5992354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9063585163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000525 -0.000203 -0.000038 Rot= 1.000000 -0.000053 0.000114 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746692363314E-01 A.U. after 14 cycles NFock= 13 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020869 -0.000251189 -0.000707110 2 6 -0.000094276 -0.000291659 -0.001063529 3 6 0.000150433 -0.000371808 -0.001161819 4 6 0.000190602 -0.000732785 -0.001197710 5 1 -0.000013793 -0.000004656 -0.000026758 6 1 -0.000005431 -0.000027287 -0.000076452 7 6 0.000120202 -0.000068263 -0.000195047 8 6 0.000703120 -0.000059370 -0.000248428 9 1 0.000059220 -0.000138270 -0.000083622 10 6 0.001107631 0.000176110 0.001188974 11 6 0.000808929 0.000262628 0.001173086 12 1 0.000073520 -0.000007204 -0.000034451 13 1 0.000114536 0.000050158 0.000204873 14 1 0.000068120 0.000037892 0.000200455 15 8 -0.000903940 -0.000057420 0.000216436 16 8 -0.000524146 0.001621931 0.001843340 17 16 -0.001926424 -0.000076977 0.000186568 18 1 0.000059297 -0.000010161 -0.000050499 19 1 0.000033270 -0.000051669 -0.000168307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001926424 RMS 0.000618475 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008734056 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 6.99526 # 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 -0.275495 1.692790 0.572089 2 6 0 0.874049 0.752216 0.335760 3 6 0 0.620483 -0.630850 0.462309 4 6 0 -0.754436 -1.048248 0.818739 5 1 0 2.324642 2.259485 -0.207509 6 1 0 -0.056281 2.741906 0.288687 7 6 0 2.123550 1.193482 -0.108117 8 6 0 1.620003 -1.558511 0.142621 9 1 0 -1.055990 -0.717938 1.830684 10 6 0 2.856322 -1.108418 -0.327291 11 6 0 3.108526 0.261908 -0.451547 12 1 0 1.430810 -2.625036 0.246281 13 1 0 3.626191 -1.829183 -0.601039 14 1 0 4.073024 0.605136 -0.822343 15 8 0 -1.350853 1.347878 -0.309592 16 8 0 -3.194576 -0.450036 -0.018710 17 16 0 -1.821484 -0.280798 -0.478028 18 1 0 -0.637330 1.670419 1.617520 19 1 0 -0.909569 -2.140135 0.822855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503989 0.000000 3 C 2.492815 1.411801 0.000000 4 C 2.793476 2.475258 1.480428 0.000000 5 H 2.773018 2.161301 3.421527 4.634113 0.000000 6 H 1.108610 2.196952 3.444363 3.890198 2.479463 7 C 2.543109 1.397495 2.431621 3.763936 1.089348 8 C 3.787916 2.435818 1.400641 2.521004 3.898231 9 H 2.829283 2.849772 2.165779 1.106378 4.944487 10 C 4.296967 2.798392 2.418784 3.788744 3.411715 11 C 3.814034 2.419327 2.796874 4.272308 2.159709 12 H 4.654165 3.424007 2.163349 2.754863 4.986323 13 H 5.385506 3.887865 3.406023 4.670709 4.308840 14 H 4.694364 3.405330 3.885618 5.360149 2.484297 15 O 1.432732 2.391962 2.897820 2.714823 3.788233 16 O 3.669029 4.257320 3.849513 2.648294 6.151334 17 S 2.718065 2.999211 2.640070 1.846395 4.869967 18 H 1.106504 2.184096 2.865737 2.836004 3.528599 19 H 3.893102 3.432820 2.179220 1.102860 5.556837 6 7 8 9 10 6 H 0.000000 7 C 2.703097 0.000000 8 C 4.617884 2.808896 0.000000 9 H 3.917613 4.185923 3.273691 0.000000 10 C 4.866999 2.425641 1.397100 4.485033 0.000000 11 C 4.088318 1.398554 2.425420 4.848904 1.398870 12 H 5.569318 3.896995 1.088125 3.511628 2.158982 13 H 5.936924 3.411364 2.156638 5.391749 1.089559 14 H 4.780307 2.157944 3.410255 5.924176 2.159098 15 O 1.994284 3.483662 4.180619 2.989201 4.871758 16 O 4.486856 5.567010 4.943168 2.839996 6.094428 17 S 3.583369 4.227721 3.723115 2.471280 4.752846 18 H 1.803191 3.290555 4.206765 2.434125 4.869274 19 H 4.984753 4.602122 2.683233 1.749229 4.070530 11 12 13 14 15 11 C 0.000000 12 H 3.411179 0.000000 13 H 2.159394 2.484157 0.000000 14 H 1.088830 4.307815 2.484863 0.000000 15 O 4.591900 4.881669 5.911821 5.498456 0.000000 16 O 6.357933 5.118109 6.983124 7.387640 2.591606 17 S 4.959862 4.074002 5.664785 5.970649 1.703658 18 H 4.505151 4.960689 5.945320 5.410656 2.080123 19 H 4.851701 2.458647 4.764168 5.921945 3.693697 16 17 18 19 16 O 0.000000 17 S 1.457737 0.000000 18 H 3.703118 3.098515 0.000000 19 H 2.964106 2.445612 3.902042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2605264 0.7257314 0.5969892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8211104288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000072 0.000117 -0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749976799685E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.99D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009196 -0.000237031 -0.000630470 2 6 -0.000030816 -0.000249734 -0.000901115 3 6 0.000146964 -0.000318509 -0.001053234 4 6 0.000153974 -0.000642799 -0.001177339 5 1 -0.000006303 -0.000003302 -0.000014697 6 1 -0.000002602 -0.000023421 -0.000064156 7 6 0.000160696 -0.000053466 -0.000106151 8 6 0.000642699 -0.000033760 -0.000208626 9 1 0.000051451 -0.000131263 -0.000087740 10 6 0.000983103 0.000165599 0.001076021 11 6 0.000735540 0.000243499 0.001062183 12 1 0.000066753 -0.000004597 -0.000029501 13 1 0.000097959 0.000046640 0.000183766 14 1 0.000059984 0.000034073 0.000177546 15 8 -0.000623386 -0.000086702 -0.000007631 16 8 -0.000490978 0.001249918 0.001834907 17 16 -0.002028504 0.000098437 0.000159755 18 1 0.000045434 -0.000013941 -0.000045823 19 1 0.000028833 -0.000039641 -0.000167692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028504 RMS 0.000571754 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009217848 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.26443 # 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 -0.275259 1.690384 0.565709 2 6 0 0.873642 0.749709 0.327023 3 6 0 0.621699 -0.633745 0.451705 4 6 0 -0.752784 -1.054664 0.806296 5 1 0 2.324095 2.259788 -0.208621 6 1 0 -0.056274 2.739342 0.281197 7 6 0 2.125191 1.193403 -0.108734 8 6 0 1.626189 -1.559116 0.140644 9 1 0 -1.050676 -0.733287 1.822437 10 6 0 2.866433 -1.106577 -0.316550 11 6 0 3.116196 0.264165 -0.440811 12 1 0 1.438525 -2.626064 0.242806 13 1 0 3.641215 -1.825763 -0.580373 14 1 0 4.083469 0.609485 -0.802278 15 8 0 -1.355005 1.347082 -0.310464 16 8 0 -3.198778 -0.441246 -0.003934 17 16 0 -1.829382 -0.280127 -0.477589 18 1 0 -0.632546 1.668595 1.612847 19 1 0 -0.906161 -2.146926 0.802080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503933 0.000000 3 C 2.493813 1.411724 0.000000 4 C 2.796641 2.476031 1.480578 0.000000 5 H 2.771363 2.161265 3.421508 4.634958 0.000000 6 H 1.108699 2.196698 3.444768 3.892985 2.477105 7 C 2.542445 1.397541 2.431676 3.764814 1.089366 8 C 3.788857 2.435515 1.400740 2.521325 3.897831 9 H 2.838101 2.852814 2.164637 1.106601 4.946997 10 C 4.297860 2.798427 2.419218 3.789750 3.411479 11 C 3.814335 2.419580 2.797382 4.273592 2.159594 12 H 4.655432 3.423745 2.163373 2.754751 4.985937 13 H 5.386610 3.887914 3.406402 4.671688 4.308681 14 H 4.694490 3.405579 3.886122 5.361552 2.484214 15 O 1.432266 2.393765 2.900333 2.716286 3.791989 16 O 3.662690 4.255880 3.852363 2.648706 6.151391 17 S 2.717845 3.002383 2.645077 1.845896 4.875949 18 H 1.106629 2.183186 2.867429 2.842731 3.522639 19 H 3.896005 3.432765 2.178724 1.102987 5.556546 6 7 8 9 10 6 H 0.000000 7 C 2.701992 0.000000 8 C 4.618135 2.808478 0.000000 9 H 3.927265 4.186608 3.267420 0.000000 10 C 4.867299 2.425393 1.397148 4.478656 0.000000 11 C 4.088075 1.398517 2.425400 4.845620 1.398841 12 H 5.569872 3.896591 1.088133 3.503422 2.158852 13 H 5.937500 3.411178 2.156686 5.383386 1.089550 14 H 4.779924 2.157965 3.410301 5.920440 2.159161 15 O 1.993778 3.489423 4.187720 2.994966 4.882726 16 O 4.480264 5.570252 4.954881 2.834654 6.109597 17 S 3.582856 4.236271 3.736174 2.470194 4.770705 18 H 1.803297 3.285539 4.205637 2.446998 4.864875 19 H 4.986907 4.601790 2.682502 1.749397 4.070150 11 12 13 14 15 11 C 0.000000 12 H 3.411061 0.000000 13 H 2.159380 2.483938 0.000000 14 H 1.088816 4.307750 2.485008 0.000000 15 O 4.602318 4.888334 5.924695 5.510256 0.000000 16 O 6.369251 5.132143 7.002476 7.400845 2.586808 17 S 4.975575 4.086760 5.685682 5.988208 1.703166 18 H 4.499223 4.960892 5.940184 5.403271 2.079529 19 H 4.851546 2.457623 4.763711 5.921839 3.694227 16 17 18 19 16 O 0.000000 17 S 1.457928 0.000000 18 H 3.694720 3.098363 0.000000 19 H 2.969023 2.444347 3.910296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2705358 0.7232043 0.5947323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7336197110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000497 -0.000211 -0.000075 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752986451486E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=8.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019113 -0.000219112 -0.000573834 2 6 0.000006988 -0.000213071 -0.000766165 3 6 0.000137787 -0.000272856 -0.000956560 4 6 0.000125369 -0.000572752 -0.001141329 5 1 -0.000001064 -0.000001974 -0.000003709 6 1 -0.000001144 -0.000020055 -0.000055027 7 6 0.000180331 -0.000040149 -0.000025288 8 6 0.000576748 -0.000016580 -0.000189928 9 1 0.000044691 -0.000124722 -0.000089913 10 6 0.000865044 0.000153815 0.000966745 11 6 0.000664621 0.000224498 0.000976576 12 1 0.000059384 -0.000002828 -0.000027614 13 1 0.000083855 0.000042435 0.000163276 14 1 0.000052879 0.000030540 0.000160105 15 8 -0.000420854 -0.000107863 -0.000191294 16 8 -0.000422760 0.000989039 0.001825185 17 16 -0.002029540 0.000197127 0.000135418 18 1 0.000032951 -0.000015747 -0.000042358 19 1 0.000025601 -0.000029748 -0.000164286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029540 RMS 0.000533785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009698437 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 7.53367 # 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 -0.275003 1.687994 0.559369 2 6 0 0.873525 0.747395 0.318994 3 6 0 0.622906 -0.636415 0.441281 4 6 0 -0.751271 -1.060872 0.793337 5 1 0 2.324151 2.260174 -0.208428 6 1 0 -0.056201 2.736886 0.274196 7 6 0 2.127156 1.193420 -0.108549 8 6 0 1.632137 -1.559593 0.138621 9 1 0 -1.045803 -0.748944 1.813640 10 6 0 2.876064 -1.104719 -0.306158 11 6 0 3.123668 0.266434 -0.430068 12 1 0 1.445857 -2.626947 0.239152 13 1 0 3.655368 -1.822383 -0.560595 14 1 0 4.093532 0.613745 -0.782528 15 8 0 -1.357956 1.346070 -0.312796 16 8 0 -3.202700 -0.433600 0.011932 17 16 0 -1.837776 -0.279105 -0.477223 18 1 0 -0.628889 1.666439 1.607769 19 1 0 -0.902910 -2.153445 0.780246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503870 0.000000 3 C 2.494607 1.411628 0.000000 4 C 2.799613 2.476851 1.480699 0.000000 5 H 2.769929 2.161247 3.421489 4.635849 0.000000 6 H 1.108770 2.196468 3.445034 3.895586 2.475127 7 C 2.541867 1.397613 2.431744 3.765710 1.089379 8 C 3.789595 2.435204 1.400859 2.521509 3.897428 9 H 2.847103 2.856015 2.163475 1.106828 4.949762 10 C 4.298559 2.798446 2.419648 3.790563 3.411255 11 C 3.814549 2.419826 2.797891 4.274765 2.159479 12 H 4.656459 3.423466 2.163405 2.754466 4.985547 13 H 5.387475 3.887941 3.406772 4.672418 4.308530 14 H 4.694550 3.405827 3.886625 5.362817 2.484155 15 O 1.431911 2.395220 2.902188 2.717530 3.795312 16 O 3.656809 4.254955 3.854962 2.648314 6.152322 17 S 2.717767 3.006463 2.650713 1.845529 4.882809 18 H 1.106726 2.182391 2.868941 2.848947 3.517320 19 H 3.898680 3.432688 2.178163 1.103124 5.556207 6 7 8 9 10 6 H 0.000000 7 C 2.701079 0.000000 8 C 4.618289 2.808063 0.000000 9 H 3.937030 4.187512 3.261013 0.000000 10 C 4.867537 2.425151 1.397174 4.472266 0.000000 11 C 4.087870 1.398468 2.425376 4.842490 1.398829 12 H 5.570288 3.896187 1.088141 3.494893 2.158711 13 H 5.937975 3.410989 2.156716 5.374967 1.089539 14 H 4.779610 2.157986 3.410334 5.916906 2.159230 15 O 1.993363 3.494428 4.193723 3.001376 4.892171 16 O 4.474508 5.573964 4.965839 2.828038 6.123965 17 S 3.582574 4.245579 3.749561 2.469013 4.788653 18 H 1.803398 3.281048 4.204511 2.459731 4.860774 19 H 4.988821 4.601387 2.681568 1.749555 4.069490 11 12 13 14 15 11 C 0.000000 12 H 3.410947 0.000000 13 H 2.159375 2.483718 0.000000 14 H 1.088802 4.307679 2.485149 0.000000 15 O 4.611326 4.893964 5.935817 5.520477 0.000000 16 O 6.380309 5.145044 7.020655 7.413710 2.583748 17 S 4.991570 4.099732 5.706425 6.005898 1.702485 18 H 4.493826 4.960932 5.935363 5.396568 2.079122 19 H 4.851186 2.456358 4.762915 5.921490 3.694376 16 17 18 19 16 O 0.000000 17 S 1.458135 0.000000 18 H 3.685290 3.097376 0.000000 19 H 2.972744 2.443022 3.918085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2802499 0.7207138 0.5925282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6480672748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000468 -0.000211 -0.000092 Rot= 1.000000 -0.000108 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755771084542E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017136 -0.000200929 -0.000531211 2 6 0.000028246 -0.000182208 -0.000653182 3 6 0.000125643 -0.000234674 -0.000870533 4 6 0.000103042 -0.000517207 -0.001093073 5 1 0.000002351 -0.000000785 0.000006021 6 1 -0.000000631 -0.000017326 -0.000048300 7 6 0.000185893 -0.000028026 0.000046063 8 6 0.000512283 -0.000005039 -0.000185830 9 1 0.000039054 -0.000118306 -0.000090298 10 6 0.000757336 0.000143290 0.000863305 11 6 0.000598324 0.000208158 0.000908587 12 1 0.000052296 -0.000001602 -0.000027836 13 1 0.000072017 0.000038157 0.000143983 14 1 0.000046437 0.000027481 0.000146650 15 8 -0.000272392 -0.000127463 -0.000339487 16 8 -0.000340097 0.000814529 0.001804021 17 16 -0.001972205 0.000240019 0.000119743 18 1 0.000022066 -0.000016269 -0.000040000 19 1 0.000023202 -0.000021801 -0.000158622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972205 RMS 0.000500821 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010234463 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.80297 # 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 -0.274827 1.685643 0.553018 2 6 0 0.873587 0.745264 0.311651 3 6 0 0.624074 -0.638885 0.431075 4 6 0 -0.749874 -1.066913 0.780074 5 1 0 2.324676 2.260655 -0.206908 6 1 0 -0.056149 2.734535 0.267536 7 6 0 2.129330 1.193539 -0.107551 8 6 0 1.637767 -1.559964 0.136430 9 1 0 -1.041329 -0.764802 1.804456 10 6 0 2.885150 -1.102848 -0.296227 11 6 0 3.130878 0.268722 -0.419277 12 1 0 1.452713 -2.627713 0.235098 13 1 0 3.668591 -1.819039 -0.541903 14 1 0 4.103188 0.617944 -0.762955 15 8 0 -1.359900 1.344822 -0.316503 16 8 0 -3.206198 -0.426701 0.028741 17 16 0 -1.846425 -0.277904 -0.476904 18 1 0 -0.626385 1.664083 1.602280 19 1 0 -0.899776 -2.159720 0.757732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503804 0.000000 3 C 2.495260 1.411519 0.000000 4 C 2.802461 2.477706 1.480791 0.000000 5 H 2.768672 2.161244 3.421462 4.636777 0.000000 6 H 1.108826 2.196259 3.445201 3.898071 2.473457 7 C 2.541356 1.397702 2.431808 3.766608 1.089389 8 C 3.790188 2.434902 1.400991 2.521549 3.897031 9 H 2.856274 2.859312 2.162313 1.107057 4.952672 10 C 4.299110 2.798467 2.420061 3.791189 3.411049 11 C 3.814689 2.420064 2.798377 4.275816 2.159366 12 H 4.657307 3.423189 2.163443 2.753995 4.985161 13 H 5.388153 3.887963 3.407130 4.672917 4.308391 14 H 4.694548 3.406070 3.887102 5.363944 2.484108 15 O 1.431646 2.396354 2.903467 2.718653 3.798271 16 O 3.651000 4.254196 3.857185 2.647243 6.153696 17 S 2.717753 3.011172 2.656709 1.845251 4.890324 18 H 1.106801 2.181712 2.870371 2.854752 3.512524 19 H 3.901190 3.432599 2.177559 1.103267 5.555838 6 7 8 9 10 6 H 0.000000 7 C 2.700310 0.000000 8 C 4.618362 2.807658 0.000000 9 H 3.946905 4.188549 3.254558 0.000000 10 C 4.867707 2.424923 1.397180 4.465913 0.000000 11 C 4.087675 1.398413 2.425342 4.839470 1.398830 12 H 5.570585 3.895791 1.088149 3.486197 2.158564 13 H 5.938343 3.410808 2.156734 5.366579 1.089526 14 H 4.779326 2.158004 3.410349 5.913514 2.159300 15 O 1.993031 3.498753 4.198684 3.008399 4.900199 16 O 4.469144 5.577778 4.975930 2.820307 6.137369 17 S 3.582467 4.255373 3.762905 2.467762 4.806348 18 H 1.803491 3.277026 4.203520 2.472353 4.857068 19 H 4.990564 4.600929 2.680457 1.749704 4.068596 11 12 13 14 15 11 C 0.000000 12 H 3.410833 0.000000 13 H 2.159379 2.483506 0.000000 14 H 1.088787 4.307601 2.485282 0.000000 15 O 4.619053 4.898581 5.945297 5.529287 0.000000 16 O 6.390842 5.156790 7.037540 7.425981 2.581918 17 S 5.007561 4.112525 5.726669 6.023477 1.701668 18 H 4.488959 4.960983 5.930977 5.390511 2.078869 19 H 4.850655 2.454866 4.761837 5.920942 3.694254 16 17 18 19 16 O 0.000000 17 S 1.458354 0.000000 18 H 3.674620 3.095612 0.000000 19 H 2.975628 2.441660 3.925490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2896257 0.7183128 0.5904161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5671379296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000436 -0.000209 -0.000108 Rot= 1.000000 -0.000125 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758364301036E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008882 -0.000184220 -0.000497932 2 6 0.000039402 -0.000156613 -0.000557683 3 6 0.000112466 -0.000203038 -0.000793889 4 6 0.000085464 -0.000472147 -0.001036741 5 1 0.000004392 0.000000199 0.000014467 6 1 -0.000000724 -0.000015196 -0.000043299 7 6 0.000182509 -0.000016968 0.000107731 8 6 0.000452869 0.000002941 -0.000190628 9 1 0.000034477 -0.000111954 -0.000089263 10 6 0.000661425 0.000134910 0.000767036 11 6 0.000537628 0.000194841 0.000852367 12 1 0.000045910 -0.000000686 -0.000029318 13 1 0.000062118 0.000034151 0.000126207 14 1 0.000040526 0.000024898 0.000135942 15 8 -0.000161086 -0.000147814 -0.000457588 16 8 -0.000255995 0.000702717 0.001768695 17 16 -0.001884393 0.000245509 0.000113810 18 1 0.000012770 -0.000016023 -0.000038496 19 1 0.000021361 -0.000015506 -0.000151417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001884393 RMS 0.000471199 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010837281 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.07229 # 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 -0.274791 1.683337 0.546625 2 6 0 0.873752 0.743297 0.304962 3 6 0 0.625183 -0.641181 0.421109 4 6 0 -0.748576 -1.072821 0.766677 5 1 0 2.325552 2.261240 -0.204078 6 1 0 -0.056179 2.732274 0.261095 7 6 0 2.131625 1.193762 -0.105755 8 6 0 1.643049 -1.560246 0.133983 9 1 0 -1.037196 -0.780771 1.795021 10 6 0 2.893671 -1.100956 -0.286824 11 6 0 3.137792 0.271041 -0.408417 12 1 0 1.459065 -2.628385 0.230489 13 1 0 3.680889 -1.815716 -0.524408 14 1 0 4.112431 0.622116 -0.743460 15 8 0 -1.360987 1.343307 -0.321485 16 8 0 -3.209202 -0.420210 0.046330 17 16 0 -1.855170 -0.276659 -0.476596 18 1 0 -0.625019 1.661620 1.596386 19 1 0 -0.896723 -2.165779 0.734842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503738 0.000000 3 C 2.495815 1.411401 0.000000 4 C 2.805228 2.478590 1.480859 0.000000 5 H 2.767546 2.161249 3.421426 4.637735 0.000000 6 H 1.108868 2.196071 3.445295 3.900484 2.472023 7 C 2.540890 1.397803 2.431865 3.767505 1.089396 8 C 3.790675 2.434617 1.401132 2.521458 3.896646 9 H 2.865586 2.862653 2.161163 1.107288 4.955634 10 C 4.299544 2.798492 2.420455 3.791651 3.410860 11 C 3.814762 2.420292 2.798833 4.276759 2.159254 12 H 4.658020 3.422919 2.163487 2.753354 4.984785 13 H 5.388682 3.887984 3.407473 4.673216 4.308262 14 H 4.694489 3.406305 3.887549 5.364952 2.484068 15 O 1.431452 2.397187 2.904223 2.719709 3.800915 16 O 3.644993 4.253369 3.858990 2.645654 6.155191 17 S 2.717750 3.016315 2.662876 1.845035 4.898329 18 H 1.106855 2.181147 2.871789 2.860218 3.508145 19 H 3.903578 3.432506 2.176931 1.103412 5.555459 6 7 8 9 10 6 H 0.000000 7 C 2.699645 0.000000 8 C 4.618361 2.807265 0.000000 9 H 3.956869 4.189649 3.248129 0.000000 10 C 4.867801 2.424713 1.397169 4.459632 0.000000 11 C 4.087464 1.398352 2.425297 4.836525 1.398841 12 H 5.570778 3.895408 1.088157 3.477465 2.158413 13 H 5.938595 3.410637 2.156742 5.358282 1.089513 14 H 4.779038 2.158017 3.410346 5.910214 2.159368 15 O 1.992776 3.502462 4.202654 3.015982 4.906907 16 O 4.463837 5.581440 4.985148 2.811678 6.149754 17 S 3.582490 4.265466 3.775969 2.466466 4.823585 18 H 1.803575 3.273417 4.202757 2.484878 4.853811 19 H 4.992182 4.600436 2.679206 1.749846 4.067523 11 12 13 14 15 11 C 0.000000 12 H 3.410718 0.000000 13 H 2.159390 2.483304 0.000000 14 H 1.088774 4.307515 2.485405 0.000000 15 O 4.625616 4.902214 5.953244 5.536829 0.000000 16 O 6.400700 5.167463 7.053122 7.437508 2.580926 17 S 5.023375 4.124893 5.746210 6.040801 1.700754 18 H 4.484605 4.961172 5.927096 5.385060 2.078749 19 H 4.849995 2.453185 4.760545 5.920250 3.693920 16 17 18 19 16 O 0.000000 17 S 1.458582 0.000000 18 H 3.662607 3.093129 0.000000 19 H 2.978022 2.440282 3.932565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2986531 0.7160288 0.5884179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4923601799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000402 -0.000205 -0.000123 Rot= 1.000000 -0.000140 0.000122 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760790568452E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.84D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002188 -0.000169602 -0.000470782 2 6 0.000044374 -0.000135556 -0.000476293 3 6 0.000099409 -0.000176673 -0.000725443 4 6 0.000071405 -0.000434721 -0.000976240 5 1 0.000005445 0.000000953 0.000021693 6 1 -0.000001174 -0.000013565 -0.000039509 7 6 0.000173837 -0.000007056 0.000160013 8 6 0.000400007 0.000008627 -0.000199943 9 1 0.000030788 -0.000105722 -0.000087199 10 6 0.000577176 0.000128527 0.000678663 11 6 0.000482691 0.000184117 0.000803943 12 1 0.000040375 0.000000090 -0.000031381 13 1 0.000053849 0.000030555 0.000110081 14 1 0.000035101 0.000022705 0.000127082 15 8 -0.000076016 -0.000168961 -0.000550152 16 8 -0.000177122 0.000634077 0.001720640 17 16 -0.001782800 0.000228124 0.000115779 18 1 0.000004949 -0.000015363 -0.000037604 19 1 0.000019894 -0.000010556 -0.000143344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782800 RMS 0.000444212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011490083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.34164 # 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 -0.274932 1.681074 0.540168 2 6 0 0.873968 0.741473 0.298895 3 6 0 0.626224 -0.643328 0.411395 4 6 0 -0.747360 -1.078624 0.753277 5 1 0 2.326678 2.261935 -0.199982 6 1 0 -0.056332 2.730084 0.254781 7 6 0 2.133976 1.194090 -0.103188 8 6 0 1.647978 -1.560447 0.131229 9 1 0 -1.033346 -0.796784 1.785448 10 6 0 2.901636 -1.099036 -0.277990 11 6 0 3.144393 0.273407 -0.397482 12 1 0 1.464929 -2.628978 0.225232 13 1 0 3.692296 -1.812399 -0.508164 14 1 0 4.121257 0.626294 -0.723988 15 8 0 -1.361333 1.341494 -0.327637 16 8 0 -3.211686 -0.413866 0.064541 17 16 0 -1.863906 -0.275465 -0.476266 18 1 0 -0.624743 1.659116 1.590102 19 1 0 -0.893725 -2.171646 0.711808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503673 0.000000 3 C 2.496299 1.411279 0.000000 4 C 2.807941 2.479500 1.480911 0.000000 5 H 2.766514 2.161261 3.421386 4.638723 0.000000 6 H 1.108898 2.195900 3.445334 3.902855 2.470771 7 C 2.540453 1.397910 2.431916 3.768402 1.089402 8 C 3.791078 2.434347 1.401279 2.521258 3.896273 9 H 2.875011 2.865993 2.160033 1.107520 4.958573 10 C 4.299881 2.798519 2.420831 3.791978 3.410687 11 C 3.814773 2.420507 2.799261 4.277613 2.159145 12 H 4.658631 3.422660 2.163535 2.752571 4.984420 13 H 5.389086 3.888005 3.407802 4.673350 4.308142 14 H 4.694372 3.406530 3.887968 5.365863 2.484032 15 O 1.431316 2.397736 2.904491 2.720718 3.803280 16 O 3.638615 4.252329 3.860377 2.643703 6.156571 17 S 2.717723 3.021753 2.669084 1.844862 4.906703 18 H 1.106892 2.180692 2.873242 2.865403 3.504094 19 H 3.905869 3.432419 2.176292 1.103557 5.555088 6 7 8 9 10 6 H 0.000000 7 C 2.699050 0.000000 8 C 4.618290 2.806888 0.000000 9 H 3.966900 4.190757 3.241778 0.000000 10 C 4.867811 2.424517 1.397146 4.453449 0.000000 11 C 4.087218 1.398287 2.425245 4.833631 1.398860 12 H 5.570875 3.895039 1.088164 3.468801 2.158259 13 H 5.938725 3.410475 2.156742 5.350123 1.089500 14 H 4.778721 2.158025 3.410329 5.906975 2.159434 15 O 1.992592 3.505609 4.205684 3.024059 4.912388 16 O 4.458349 5.584779 4.993539 2.802376 6.161128 17 S 3.582608 4.275726 3.788609 2.465148 4.840245 18 H 1.803648 3.270170 4.202280 2.497310 4.851032 19 H 4.993702 4.599931 2.677852 1.749983 4.066320 11 12 13 14 15 11 C 0.000000 12 H 3.410603 0.000000 13 H 2.159406 2.483110 0.000000 14 H 1.088761 4.307423 2.485520 0.000000 15 O 4.631118 4.904902 5.959765 5.543231 0.000000 16 O 6.409801 5.177187 7.067451 7.448206 2.580484 17 S 5.038901 4.136697 5.764943 6.057781 1.699772 18 H 4.480743 4.961587 5.923762 5.380172 2.078742 19 H 4.849248 2.451358 4.759095 5.919462 3.693406 16 17 18 19 16 O 0.000000 17 S 1.458814 0.000000 18 H 3.649228 3.089985 0.000000 19 H 2.980216 2.438908 3.939351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3073349 0.7138740 0.5865446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4244863790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000369 -0.000200 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763069041537E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014081 -0.000157079 -0.000447706 2 6 0.000045610 -0.000118185 -0.000406656 3 6 0.000087118 -0.000154639 -0.000664189 4 6 0.000059955 -0.000402975 -0.000914719 5 1 0.000005795 0.000001459 0.000027745 6 1 -0.000001815 -0.000012329 -0.000036567 7 6 0.000162071 0.000001618 0.000203453 8 6 0.000353793 0.000012816 -0.000210647 9 1 0.000027803 -0.000099687 -0.000084468 10 6 0.000503888 0.000123757 0.000598555 11 6 0.000433253 0.000175095 0.000760776 12 1 0.000035672 0.000000811 -0.000033565 13 1 0.000046930 0.000027408 0.000095636 14 1 0.000030156 0.000020803 0.000119464 15 8 -0.000010310 -0.000189980 -0.000620816 16 8 -0.000106015 0.000593638 0.001662774 17 16 -0.001676966 0.000198629 0.000123006 18 1 -0.000001525 -0.000014494 -0.000037136 19 1 0.000018669 -0.000006664 -0.000134940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676966 RMS 0.000419511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012171803 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 8.61099 # 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 -0.275268 1.678847 0.533639 2 6 0 0.874199 0.739774 0.293411 3 6 0 0.627189 -0.645350 0.401935 4 6 0 -0.746216 -1.084342 0.739967 5 1 0 2.327973 2.262740 -0.194684 6 1 0 -0.056634 2.727947 0.248528 7 6 0 2.136332 1.194519 -0.099895 8 6 0 1.652568 -1.560577 0.128142 9 1 0 -1.029728 -0.812785 1.775819 10 6 0 2.909067 -1.097080 -0.269736 11 6 0 3.150675 0.275827 -0.386478 12 1 0 1.470336 -2.629501 0.219293 13 1 0 3.702866 -1.809076 -0.493179 14 1 0 4.129670 0.630497 -0.704517 15 8 0 -1.361040 1.339363 -0.334846 16 8 0 -3.213645 -0.407484 0.083228 17 16 0 -1.872564 -0.274386 -0.475889 18 1 0 -0.625492 1.656618 1.583451 19 1 0 -0.890763 -2.177338 0.688802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503609 0.000000 3 C 2.496731 1.411156 0.000000 4 C 2.810619 2.480435 1.480953 0.000000 5 H 2.765546 2.161277 3.421345 4.639737 0.000000 6 H 1.108918 2.195745 3.445328 3.905200 2.469657 7 C 2.540030 1.398021 2.431967 3.769304 1.089407 8 C 3.791417 2.434088 1.401429 2.520971 3.895913 9 H 2.884519 2.869305 2.158927 1.107750 4.961440 10 C 4.300136 2.798545 2.421191 3.792196 3.410526 11 C 3.814730 2.420710 2.799668 4.278398 2.159038 12 H 4.659164 3.422410 2.163587 2.751676 4.984068 13 H 5.389388 3.888022 3.408119 4.673351 4.308029 14 H 4.694204 3.406743 3.888366 5.366700 2.484001 15 O 1.431229 2.398021 2.904305 2.721687 3.805402 16 O 3.631763 4.250982 3.861368 2.641525 6.157666 17 S 2.717649 3.027383 2.675249 1.844721 4.915342 18 H 1.106913 2.180340 2.874761 2.870349 3.500301 19 H 3.908078 3.432342 2.175652 1.103699 5.554737 6 7 8 9 10 6 H 0.000000 7 C 2.698499 0.000000 8 C 4.618149 2.806524 0.000000 9 H 3.976973 4.191838 3.235544 0.000000 10 C 4.867731 2.424333 1.397113 4.447383 0.000000 11 C 4.086925 1.398219 2.425187 4.830773 1.398884 12 H 5.570884 3.894684 1.088171 3.460282 2.158103 13 H 5.938732 3.410320 2.156736 5.342133 1.089487 14 H 4.778361 2.158028 3.410301 5.903771 2.159497 15 O 1.992477 3.508246 4.207831 3.032559 4.916737 16 O 4.452524 5.587683 5.001167 2.792602 6.171525 17 S 3.582790 4.286058 3.800749 2.463825 4.856265 18 H 1.803709 3.267241 4.202122 2.509655 4.848738 19 H 4.995141 4.599431 2.676429 1.750120 4.065029 11 12 13 14 15 11 C 0.000000 12 H 3.410488 0.000000 13 H 2.159426 2.482922 0.000000 14 H 1.088748 4.307327 2.485626 0.000000 15 O 4.635660 4.906694 5.964971 5.548607 0.000000 16 O 6.418107 5.186093 7.080595 7.458031 2.580389 17 S 5.054073 4.147870 5.782818 6.074363 1.698745 18 H 4.477348 4.962282 5.920989 5.375807 2.078833 19 H 4.848450 2.449425 4.757534 5.918617 3.692723 16 17 18 19 16 O 0.000000 17 S 1.459050 0.000000 18 H 3.634518 3.086235 0.000000 19 H 2.982429 2.437553 3.945882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3156775 0.7118518 0.5848005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3637762773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000338 -0.000195 -0.000147 Rot= 1.000000 -0.000167 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765215362690E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025650 -0.000146363 -0.000427443 2 6 0.000044478 -0.000103843 -0.000347091 3 6 0.000075885 -0.000136101 -0.000609268 4 6 0.000050435 -0.000375568 -0.000854489 5 1 0.000005653 0.000001719 0.000032690 6 1 -0.000002531 -0.000011388 -0.000034235 7 6 0.000148668 0.000008921 0.000238574 8 6 0.000313816 0.000015961 -0.000220709 9 1 0.000025356 -0.000093921 -0.000081356 10 6 0.000440468 0.000120060 0.000526807 11 6 0.000388837 0.000167070 0.000721319 12 1 0.000031718 0.000001523 -0.000035559 13 1 0.000041124 0.000024693 0.000082849 14 1 0.000025675 0.000019106 0.000112706 15 8 0.000040339 -0.000209719 -0.000672395 16 8 -0.000042995 0.000570562 0.001598074 17 16 -0.001572098 0.000164409 0.000133068 18 1 -0.000006782 -0.000013533 -0.000036948 19 1 0.000017604 -0.000003589 -0.000126594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598074 RMS 0.000396828 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012866520 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 8.88036 # 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 -0.275803 1.676652 0.527035 2 6 0 0.874419 0.738181 0.288469 3 6 0 0.628079 -0.647265 0.392730 4 6 0 -0.745134 -1.089991 0.726810 5 1 0 2.329365 2.263648 -0.188271 6 1 0 -0.057099 2.725847 0.242282 7 6 0 2.138654 1.195043 -0.095930 8 6 0 1.656841 -1.560640 0.124722 9 1 0 -1.026302 -0.828742 1.766191 10 6 0 2.915995 -1.095085 -0.262057 11 6 0 3.156638 0.278304 -0.375419 12 1 0 1.475333 -2.629963 0.212675 13 1 0 3.712661 -1.805739 -0.479422 14 1 0 4.137674 0.634734 -0.685047 15 8 0 -1.360196 1.336909 -0.342992 16 8 0 -3.215083 -0.400938 0.102262 17 16 0 -1.881097 -0.273455 -0.475447 18 1 0 -0.627184 1.654163 1.576464 19 1 0 -0.887828 -2.182871 0.665934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503546 0.000000 3 C 2.497125 1.411033 0.000000 4 C 2.813271 2.481392 1.480990 0.000000 5 H 2.764621 2.161296 3.421308 4.640777 0.000000 6 H 1.108930 2.195603 3.445285 3.907528 2.468646 7 C 2.539613 1.398133 2.432020 3.770214 1.089410 8 C 3.791705 2.433840 1.401582 2.520616 3.895565 9 H 2.894090 2.872569 2.157848 1.107980 4.964202 10 C 4.300321 2.798567 2.421538 3.792328 3.410375 11 C 3.814636 2.420900 2.800060 4.279131 2.158934 12 H 4.659638 3.422168 2.163642 2.750695 4.983729 13 H 5.389606 3.888034 3.408425 4.673246 4.307921 14 H 4.693987 3.406944 3.888750 5.367479 2.483973 15 O 1.431181 2.398066 2.903699 2.722613 3.807314 16 O 3.624387 4.249269 3.861987 2.639223 6.158355 17 S 2.717510 3.033124 2.681312 1.844604 4.924160 18 H 1.106921 2.180083 2.876366 2.875101 3.496704 19 H 3.910216 3.432279 2.175018 1.103836 5.554415 6 7 8 9 10 6 H 0.000000 7 C 2.697977 0.000000 8 C 4.617941 2.806175 0.000000 9 H 3.987073 4.192868 3.229451 0.000000 10 C 4.867562 2.424158 1.397072 4.441446 0.000000 11 C 4.086578 1.398147 2.425128 4.827942 1.398912 12 H 5.570809 3.894342 1.088178 3.451954 2.157946 13 H 5.938621 3.410170 2.156725 5.334330 1.089475 14 H 4.777950 2.158028 3.410268 5.900592 2.159559 15 O 1.992424 3.510429 4.209163 3.041411 4.920056 16 O 4.446263 5.590074 5.008099 2.782523 6.180994 17 S 3.583004 4.296384 3.812355 2.462511 4.871622 18 H 1.803758 3.264590 4.202294 2.521925 4.846920 19 H 4.996509 4.598949 2.674962 1.750259 4.063683 11 12 13 14 15 11 C 0.000000 12 H 3.410374 0.000000 13 H 2.159448 2.482737 0.000000 14 H 1.088735 4.307228 2.485725 0.000000 15 O 4.639340 4.907653 5.968981 5.553073 0.000000 16 O 6.425603 5.194298 7.092634 7.466961 2.580498 17 S 5.068847 4.158396 5.799831 6.090512 1.697691 18 H 4.474387 4.963288 5.918770 5.371921 2.079006 19 H 4.847628 2.447419 4.755898 5.917746 3.691871 16 17 18 19 16 O 0.000000 17 S 1.459287 0.000000 18 H 3.618554 3.081939 0.000000 19 H 2.984816 2.436228 3.952193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3236874 0.7099608 0.5831852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3101798868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000308 -0.000189 -0.000157 Rot= 1.000000 -0.000178 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767242403093E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036203 -0.000137071 -0.000409194 2 6 0.000041820 -0.000091935 -0.000296347 3 6 0.000065789 -0.000120453 -0.000560038 4 6 0.000042421 -0.000351570 -0.000796988 5 1 0.000005177 0.000001752 0.000036586 6 1 -0.000003240 -0.000010668 -0.000032361 7 6 0.000134516 0.000014773 0.000265961 8 6 0.000279388 0.000018330 -0.000228874 9 1 0.000023319 -0.000088490 -0.000078094 10 6 0.000385777 0.000117000 0.000463301 11 6 0.000348939 0.000159477 0.000684594 12 1 0.000028413 0.000002238 -0.000037178 13 1 0.000036225 0.000022376 0.000071658 14 1 0.000021628 0.000017548 0.000106562 15 8 0.000078713 -0.000227158 -0.000707176 16 8 0.000012320 0.000557288 0.001529052 17 16 -0.001470700 0.000130212 0.000144017 18 1 -0.000010939 -0.000012528 -0.000036921 19 1 0.000016640 -0.000001120 -0.000118559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529052 RMS 0.000375873 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013569857 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 9.14973 # 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 -0.276532 1.674486 0.520355 2 6 0 0.874608 0.736677 0.284021 3 6 0 0.628894 -0.649089 0.383773 4 6 0 -0.744110 -1.095583 0.713841 5 1 0 2.330799 2.264646 -0.180843 6 1 0 -0.057729 2.723771 0.236000 7 6 0 2.140911 1.195650 -0.091355 8 6 0 1.660822 -1.560643 0.120987 9 1 0 -1.023037 -0.844635 1.756601 10 6 0 2.922459 -1.093051 -0.254926 11 6 0 3.162287 0.280832 -0.364319 12 1 0 1.479965 -2.630367 0.205418 13 1 0 3.721751 -1.802387 -0.466828 14 1 0 4.145277 0.639007 -0.665584 15 8 0 -1.358886 1.334136 -0.351949 16 8 0 -3.216008 -0.394155 0.121537 17 16 0 -1.889477 -0.272687 -0.474931 18 1 0 -0.629721 1.651780 1.569168 19 1 0 -0.884913 -2.188258 0.643268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503484 0.000000 3 C 2.497490 1.410913 0.000000 4 C 2.815910 2.482372 1.481027 0.000000 5 H 2.763720 2.161315 3.421276 4.641839 0.000000 6 H 1.108933 2.195473 3.445211 3.909849 2.467715 7 C 2.539195 1.398245 2.432078 3.771132 1.089413 8 C 3.791952 2.433597 1.401736 2.520209 3.895230 9 H 2.903713 2.875778 2.156797 1.108207 4.966844 10 C 4.300450 2.798582 2.421875 3.792392 3.410232 11 C 3.814499 2.421078 2.800442 4.279823 2.158832 12 H 4.660068 3.421933 2.163699 2.749648 4.983400 13 H 5.389754 3.888039 3.408721 4.673057 4.307818 14 H 4.693726 3.407135 3.889125 5.368214 2.483950 15 O 1.431168 2.397897 2.902712 2.723490 3.809056 16 O 3.616469 4.247154 3.862257 2.636874 6.158549 17 S 2.717290 3.038912 2.687237 1.844507 4.933080 18 H 1.106917 2.179913 2.878068 2.879701 3.493254 19 H 3.912292 3.432232 2.174394 1.103968 5.554127 6 7 8 9 10 6 H 0.000000 7 C 2.697468 0.000000 8 C 4.617668 2.805838 0.000000 9 H 3.997196 4.193838 3.223508 0.000000 10 C 4.867305 2.423989 1.397026 4.435639 0.000000 11 C 4.086176 1.398073 2.425068 4.825134 1.398942 12 H 5.570659 3.894012 1.088185 3.443839 2.157787 13 H 5.938396 3.410023 2.156709 5.326719 1.089463 14 H 4.777484 2.158025 3.410231 5.897427 2.159618 15 O 1.992431 3.512217 4.209757 3.050545 4.922455 16 O 4.439516 5.591904 5.014396 2.772271 6.189584 17 S 3.583223 4.306643 3.823424 2.461215 4.886320 18 H 1.803795 3.262176 4.202794 2.534150 4.845554 19 H 4.997813 4.598491 2.673470 1.750403 4.062304 11 12 13 14 15 11 C 0.000000 12 H 3.410263 0.000000 13 H 2.159470 2.482553 0.000000 14 H 1.088723 4.307127 2.485817 0.000000 15 O 4.642263 4.907853 5.971922 5.556742 0.000000 16 O 6.432287 5.201907 7.103646 7.474991 2.580714 17 S 5.083201 4.168294 5.816006 6.106209 1.696623 18 H 4.471822 4.964612 5.917082 5.368466 2.079248 19 H 4.846800 2.445367 4.754215 5.916869 3.690850 16 17 18 19 16 O 0.000000 17 S 1.459525 0.000000 18 H 3.601440 3.077158 0.000000 19 H 2.987476 2.434940 3.958322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3313703 0.7081965 0.5816955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2634368285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000280 -0.000183 -0.000166 Rot= 1.000000 -0.000188 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769160555886E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.73D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045347 -0.000128834 -0.000392437 2 6 0.000038197 -0.000082003 -0.000253442 3 6 0.000056819 -0.000107217 -0.000515863 4 6 0.000035569 -0.000330300 -0.000743062 5 1 0.000004475 0.000001587 0.000039493 6 1 -0.000003889 -0.000010105 -0.000030845 7 6 0.000120198 0.000019153 0.000286199 8 6 0.000249803 0.000020107 -0.000234500 9 1 0.000021605 -0.000083424 -0.000074856 10 6 0.000338696 0.000114212 0.000407731 11 6 0.000313066 0.000151970 0.000649976 12 1 0.000025649 0.000002951 -0.000038324 13 1 0.000032058 0.000020413 0.000061971 14 1 0.000017975 0.000016083 0.000100876 15 8 0.000106761 -0.000241570 -0.000727133 16 8 0.000060979 0.000548767 0.001457320 17 16 -0.001374256 0.000098792 0.000154828 18 1 -0.000014107 -0.000011503 -0.000036950 19 1 0.000015749 0.000000922 -0.000110982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457320 RMS 0.000356348 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014295854 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 9.41912 # 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 -0.277446 1.672348 0.513599 2 6 0 0.874749 0.735247 0.280012 3 6 0 0.629635 -0.650838 0.375049 4 6 0 -0.743137 -1.101132 0.701073 5 1 0 2.332227 2.265721 -0.172510 6 1 0 -0.058518 2.721711 0.229642 7 6 0 2.143081 1.196326 -0.086239 8 6 0 1.664542 -1.560593 0.116965 9 1 0 -1.019906 -0.860465 1.747066 10 6 0 2.928498 -1.090981 -0.248304 11 6 0 3.167633 0.283406 -0.353193 12 1 0 1.484283 -2.630719 0.197578 13 1 0 3.730206 -1.799019 -0.455307 14 1 0 4.152491 0.643310 -0.646138 15 8 0 -1.357194 1.331061 -0.361592 16 8 0 -3.216431 -0.387097 0.140965 17 16 0 -1.897686 -0.272079 -0.474336 18 1 0 -0.632998 1.649497 1.561596 19 1 0 -0.882016 -2.193513 0.620828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503421 0.000000 3 C 2.497836 1.410796 0.000000 4 C 2.818547 2.483372 1.481067 0.000000 5 H 2.762830 2.161335 3.421251 4.642920 0.000000 6 H 1.108930 2.195351 3.445111 3.912171 2.466843 7 C 2.538770 1.398355 2.432143 3.772058 1.089415 8 C 3.792169 2.433359 1.401889 2.519762 3.894904 9 H 2.913387 2.878934 2.155773 1.108433 4.969366 10 C 4.300530 2.798591 2.422203 3.792403 3.410093 11 C 3.814323 2.421245 2.800818 4.280484 2.158732 12 H 4.660466 3.421703 2.163758 2.748553 4.983081 13 H 5.389847 3.888037 3.409011 4.672800 4.307718 14 H 4.693427 3.407315 3.889493 5.368913 2.483929 15 O 1.431184 2.397544 2.901387 2.724314 3.810664 16 O 3.608019 4.244614 3.862198 2.634531 6.158191 17 S 2.716981 3.044691 2.693002 1.844423 4.942033 18 H 1.106905 2.179820 2.879875 2.884197 3.489902 19 H 3.914317 3.432202 2.173785 1.104093 5.553873 6 7 8 9 10 6 H 0.000000 7 C 2.696965 0.000000 8 C 4.617333 2.805512 0.000000 9 H 4.007346 4.194744 3.217711 0.000000 10 C 4.866962 2.423824 1.396976 4.429958 0.000000 11 C 4.085717 1.397997 2.425008 4.822345 1.398974 12 H 5.570438 3.893693 1.088192 3.435939 2.157628 13 H 5.938063 3.409879 2.156690 5.319294 1.089451 14 H 4.776960 2.158019 3.410192 5.894273 2.159676 15 O 1.992492 3.513672 4.209699 3.059899 4.924050 16 O 4.432264 5.593140 5.020116 2.761949 6.197349 17 S 3.583421 4.316784 3.833975 2.459943 4.900382 18 H 1.803821 3.259960 4.203609 2.546371 4.844607 19 H 4.999060 4.598060 2.671969 1.750555 4.060909 11 12 13 14 15 11 C 0.000000 12 H 3.410153 0.000000 13 H 2.159493 2.482369 0.000000 14 H 1.088712 4.307024 2.485903 0.000000 15 O 4.644535 4.907378 5.973928 5.559730 0.000000 16 O 6.438171 5.209008 7.113707 7.482131 2.580967 17 S 5.097126 4.177603 5.831387 6.121446 1.695554 18 H 4.469611 4.966254 5.915887 5.365390 2.079546 19 H 4.845978 2.443289 4.752503 5.915998 3.689656 16 17 18 19 16 O 0.000000 17 S 1.459764 0.000000 18 H 3.583299 3.071955 0.000000 19 H 2.990468 2.433696 3.964313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3387326 0.7065526 0.5803256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2231518066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000254 -0.000177 -0.000175 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770977929002E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052880 -0.000121332 -0.000376795 2 6 0.000034001 -0.000073747 -0.000217497 3 6 0.000048914 -0.000095937 -0.000476163 4 6 0.000029625 -0.000311225 -0.000693038 5 1 0.000003635 0.000001257 0.000041497 6 1 -0.000004442 -0.000009644 -0.000029611 7 6 0.000106139 0.000022109 0.000299836 8 6 0.000224457 0.000021427 -0.000237329 9 1 0.000020144 -0.000078725 -0.000071765 10 6 0.000298123 0.000111365 0.000359605 11 6 0.000280738 0.000144421 0.000617050 12 1 0.000023335 0.000003643 -0.000038972 13 1 0.000028479 0.000018752 0.000053686 14 1 0.000014681 0.000014687 0.000095550 15 8 0.000125996 -0.000252468 -0.000734053 16 8 0.000103530 0.000541679 0.001384099 17 16 -0.001282997 0.000071520 0.000164758 18 1 -0.000016387 -0.000010464 -0.000036931 19 1 0.000014910 0.000002680 -0.000103926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384099 RMS 0.000337929 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015052341 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.68851 # 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 -0.278529 1.670237 0.506763 2 6 0 0.874832 0.733876 0.276385 3 6 0 0.630306 -0.652524 0.366538 4 6 0 -0.742210 -1.106650 0.688498 5 1 0 2.333609 2.266854 -0.163389 6 1 0 -0.059457 2.719659 0.223171 7 6 0 2.145143 1.197058 -0.080652 8 6 0 1.668030 -1.560495 0.112688 9 1 0 -1.016885 -0.876244 1.737586 10 6 0 2.934156 -1.088880 -0.242139 11 6 0 3.172690 0.286015 -0.342050 12 1 0 1.488336 -2.631021 0.189226 13 1 0 3.738102 -1.795635 -0.444746 14 1 0 4.159334 0.647634 -0.626712 15 8 0 -1.355197 1.327706 -0.371796 16 8 0 -3.216363 -0.379750 0.160477 17 16 0 -1.905717 -0.271622 -0.473659 18 1 0 -0.636906 1.647338 1.553775 19 1 0 -0.879135 -2.198646 0.598603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503359 0.000000 3 C 2.498171 1.410683 0.000000 4 C 2.821193 2.484392 1.481111 0.000000 5 H 2.761941 2.161354 3.421233 4.644018 0.000000 6 H 1.108920 2.195236 3.444988 3.914502 2.466013 7 C 2.538335 1.398465 2.432215 3.772993 1.089416 8 C 3.792363 2.433125 1.402043 2.519284 3.894588 9 H 2.923125 2.882046 2.154776 1.108656 4.971778 10 C 4.300573 2.798593 2.422524 3.792370 3.409958 11 C 3.814114 2.421403 2.801191 4.281120 2.158634 12 H 4.660843 3.421479 2.163818 2.747420 4.982771 13 H 5.389894 3.888029 3.409294 4.672488 4.307619 14 H 4.693092 3.407488 3.889859 5.369584 2.483911 15 O 1.431225 2.397040 2.899770 2.725081 3.812180 16 O 3.599059 4.241636 3.861829 2.632228 6.157239 17 S 2.716576 3.050417 2.698597 1.844350 4.950961 18 H 1.106884 2.179792 2.881792 2.888641 3.486604 19 H 3.916301 3.432187 2.173190 1.104212 5.553651 6 7 8 9 10 6 H 0.000000 7 C 2.696457 0.000000 8 C 4.616940 2.805195 0.000000 9 H 4.017541 4.195592 3.212050 0.000000 10 C 4.866539 2.423662 1.396924 4.424393 0.000000 11 C 4.085201 1.397920 2.424950 4.819571 1.399006 12 H 5.570152 3.893382 1.088198 3.428235 2.157469 13 H 5.937629 3.409735 2.156669 5.312039 1.089441 14 H 4.776377 2.158011 3.410153 5.891125 2.159732 15 O 1.992602 3.514856 4.209077 3.069420 4.924962 16 O 4.424514 5.593766 5.025310 2.751633 6.204341 17 S 3.583575 4.326771 3.844043 2.458697 4.913846 18 H 1.803837 3.257898 4.204718 2.558640 4.844036 19 H 5.000254 4.597657 2.670468 1.750715 4.059509 11 12 13 14 15 11 C 0.000000 12 H 3.410044 0.000000 13 H 2.159515 2.482184 0.000000 14 H 1.088700 4.306921 2.485983 0.000000 15 O 4.646263 4.906317 5.975138 5.562152 0.000000 16 O 6.443273 5.215672 7.122893 7.488397 2.581213 17 S 5.110626 4.186379 5.846036 6.136229 1.694491 18 H 4.467703 4.968200 5.915137 5.362634 2.079887 19 H 4.845168 2.441200 4.750776 5.915140 3.688288 16 17 18 19 16 O 0.000000 17 S 1.460004 0.000000 18 H 3.564262 3.066395 0.000000 19 H 2.993822 2.432496 3.970217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3457809 0.7050217 0.5790685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1888357912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000231 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772700570645E-01 A.U. after 14 cycles NFock= 13 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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058696 -0.000114319 -0.000361933 2 6 0.000029590 -0.000066790 -0.000187719 3 6 0.000042002 -0.000086347 -0.000440415 4 6 0.000024422 -0.000293912 -0.000646876 5 1 0.000002716 0.000000803 0.000042671 6 1 -0.000004875 -0.000009248 -0.000028595 7 6 0.000092517 0.000023756 0.000307533 8 6 0.000202664 0.000022385 -0.000237341 9 1 0.000018893 -0.000074377 -0.000068908 10 6 0.000263142 0.000108340 0.000318314 11 6 0.000251582 0.000136667 0.000585459 12 1 0.000021394 0.000004299 -0.000039120 13 1 0.000025375 0.000017339 0.000046669 14 1 0.000011693 0.000013338 0.000090508 15 8 0.000137657 -0.000259661 -0.000729653 16 8 0.000140679 0.000533949 0.001310039 17 16 -0.001196983 0.000048910 0.000173545 18 1 -0.000017887 -0.000009413 -0.000036787 19 1 0.000014113 0.000004280 -0.000097392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310039 RMS 0.000320334 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015866647 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 9.95791 # 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 -0.279763 1.668154 0.499844 2 6 0 0.874847 0.732551 0.273079 3 6 0 0.630910 -0.654159 0.358217 4 6 0 -0.741327 -1.112150 0.676098 5 1 0 2.334914 2.268028 -0.153593 6 1 0 -0.060528 2.717608 0.216550 7 6 0 2.147087 1.197831 -0.074664 8 6 0 1.671319 -1.560354 0.108195 9 1 0 -1.013956 -0.891997 1.728151 10 6 0 2.939476 -1.086753 -0.236372 11 6 0 3.177473 0.288648 -0.330895 12 1 0 1.492168 -2.631277 0.180435 13 1 0 3.745509 -1.792238 -0.435022 14 1 0 4.165824 0.651969 -0.607305 15 8 0 -1.352971 1.324100 -0.382445 16 8 0 -3.215816 -0.372119 0.180020 17 16 0 -1.913569 -0.271298 -0.472902 18 1 0 -0.641333 1.645326 1.545733 19 1 0 -0.876270 -2.203669 0.576560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503297 0.000000 3 C 2.498504 1.410574 0.000000 4 C 2.823862 2.485430 1.481161 0.000000 5 H 2.761044 2.161373 3.421221 4.645131 0.000000 6 H 1.108907 2.195126 3.444847 3.916851 2.465212 7 C 2.537886 1.398572 2.432292 3.773935 1.089417 8 C 3.792542 2.432893 1.402195 2.518781 3.894278 9 H 2.932942 2.885128 2.153803 1.108877 4.974097 10 C 4.300585 2.798589 2.422839 3.792302 3.409825 11 C 3.813875 2.421553 2.801561 4.281736 2.158538 12 H 4.661209 3.421258 2.163878 2.746257 4.982468 13 H 5.389907 3.888015 3.409571 4.672130 4.307521 14 H 4.692724 3.407653 3.890222 5.370230 2.483895 15 O 1.431287 2.396418 2.897908 2.725790 3.813643 16 O 3.589625 4.238217 3.861166 2.629988 6.155670 17 S 2.716069 3.056054 2.704018 1.844284 4.959813 18 H 1.106859 2.179818 2.883821 2.893084 3.483319 19 H 3.918254 3.432186 2.172612 1.104324 5.553458 6 7 8 9 10 6 H 0.000000 7 C 2.695940 0.000000 8 C 4.616492 2.804885 0.000000 9 H 4.027805 4.196392 3.206502 0.000000 10 C 4.866038 2.423501 1.396870 4.418925 0.000000 11 C 4.084629 1.397842 2.424894 4.816810 1.399038 12 H 5.569807 3.893079 1.088204 3.420698 2.157309 13 H 5.937102 3.409593 2.156645 5.304927 1.089431 14 H 4.775737 2.158002 3.410114 5.887980 2.159787 15 O 1.992754 3.515833 4.207984 3.079063 4.925307 16 O 4.416287 5.593776 5.030025 2.741381 6.210612 17 S 3.583667 4.336573 3.853669 2.457479 4.926760 18 H 1.803844 3.255952 4.206098 2.571017 4.843795 19 H 5.001401 4.597279 2.668974 1.750886 4.058112 11 12 13 14 15 11 C 0.000000 12 H 3.409938 0.000000 13 H 2.159536 2.481999 0.000000 14 H 1.088689 4.306817 2.486060 0.000000 15 O 4.647552 4.904758 5.975686 5.564120 0.000000 16 O 6.447619 5.221964 7.131273 7.493814 2.581417 17 S 5.123711 4.194686 5.860022 6.150570 1.693443 18 H 4.466048 4.970432 5.914779 5.360139 2.080260 19 H 4.844373 2.439111 4.749043 5.914298 3.686745 16 17 18 19 16 O 0.000000 17 S 1.460246 0.000000 18 H 3.544463 3.060542 0.000000 19 H 2.997549 2.431340 3.976085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3525226 0.7035957 0.5779160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1599479109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000211 -0.000167 -0.000191 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774332765823E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062797 -0.000107616 -0.000347561 2 6 0.000025199 -0.000060902 -0.000163324 3 6 0.000035968 -0.000078116 -0.000408092 4 6 0.000019822 -0.000277984 -0.000604320 5 1 0.000001764 0.000000263 0.000043097 6 1 -0.000005178 -0.000008887 -0.000027738 7 6 0.000079525 0.000024231 0.000309913 8 6 0.000183935 0.000023044 -0.000234683 9 1 0.000017821 -0.000070349 -0.000066334 10 6 0.000232846 0.000104971 0.000283164 11 6 0.000225220 0.000128735 0.000554930 12 1 0.000019757 0.000004904 -0.000038797 13 1 0.000022651 0.000016121 0.000040783 14 1 0.000008968 0.000012022 0.000085695 15 8 0.000142874 -0.000263137 -0.000715582 16 8 0.000172933 0.000524316 0.001235537 17 16 -0.001115952 0.000030925 0.000181110 18 1 -0.000018707 -0.000008357 -0.000036452 19 1 0.000013350 0.000005814 -0.000091346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235537 RMS 0.000303316 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016765505 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 10.22732 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281129 1.666101 0.492837 2 6 0 0.874788 0.731260 0.270036 3 6 0 0.631452 -0.655754 0.350057 4 6 0 -0.740482 -1.117643 0.663843 5 1 0 2.336117 2.269225 -0.143232 6 1 0 -0.061715 2.715556 0.209746 7 6 0 2.148902 1.198630 -0.068340 8 6 0 1.674436 -1.560177 0.103521 9 1 0 -1.011098 -0.907757 1.718741 10 6 0 2.944499 -1.084606 -0.230941 11 6 0 3.182000 0.291296 -0.319728 12 1 0 1.495823 -2.631489 0.171277 13 1 0 3.752495 -1.788829 -0.426007 14 1 0 4.171983 0.656303 -0.587911 15 8 0 -1.350586 1.320274 -0.393430 16 8 0 -3.214802 -0.364219 0.199554 17 16 0 -1.921249 -0.271087 -0.472065 18 1 0 -0.646175 1.643479 1.537492 19 1 0 -0.873419 -2.208592 0.554647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503234 0.000000 3 C 2.498840 1.410469 0.000000 4 C 2.826567 2.486488 1.481217 0.000000 5 H 2.760130 2.161391 3.421216 4.646257 0.000000 6 H 1.108890 2.195017 3.444691 3.919227 2.464428 7 C 2.537420 1.398678 2.432376 3.774884 1.089418 8 C 3.792714 2.432663 1.402347 2.518258 3.893974 9 H 2.942863 2.888198 2.152851 1.109096 4.976344 10 C 4.300572 2.798580 2.423151 3.792204 3.409692 11 C 3.813609 2.421698 2.801931 4.282334 2.158442 12 H 4.661571 3.421040 2.163938 2.745070 4.982169 13 H 5.389893 3.887997 3.409845 4.671734 4.307423 14 H 4.692326 3.407813 3.890584 5.370855 2.483880 15 O 1.431365 2.395707 2.895848 2.726443 3.815087 16 O 3.579755 4.234357 3.860221 2.627826 6.153472 17 S 2.715461 3.061574 2.709268 1.844222 4.968549 18 H 1.106830 2.179889 2.885967 2.897577 3.480008 19 H 3.920189 3.432194 2.172049 1.104430 5.553287 6 7 8 9 10 6 H 0.000000 7 C 2.695408 0.000000 8 C 4.615993 2.804580 0.000000 9 H 4.038166 4.197157 3.201043 0.000000 10 C 4.865465 2.423340 1.396816 4.413534 0.000000 11 C 4.084001 1.397763 2.424839 4.814058 1.399070 12 H 5.569406 3.892780 1.088210 3.413290 2.157149 13 H 5.936485 3.409449 2.156620 5.297929 1.089421 14 H 4.775037 2.157992 3.410075 5.884833 2.159840 15 O 1.992943 3.516660 4.206509 3.088792 4.925201 16 O 4.407615 5.593172 5.034300 2.731239 6.216210 17 S 3.583681 4.346169 3.862900 2.456288 4.939175 18 H 1.803843 3.254081 4.207722 2.583568 4.843835 19 H 5.002504 4.596922 2.667493 1.751069 4.056722 11 12 13 14 15 11 C 0.000000 12 H 3.409832 0.000000 13 H 2.159556 2.481813 0.000000 14 H 1.088678 4.306713 2.486133 0.000000 15 O 4.648502 4.902792 5.975702 5.565739 0.000000 16 O 6.451234 5.227934 7.138912 7.498410 2.581558 17 S 5.136403 4.202590 5.873417 6.164491 1.692415 18 H 4.464592 4.972932 5.914758 5.357845 2.080653 19 H 4.843593 2.437031 4.747311 5.913472 3.685028 16 17 18 19 16 O 0.000000 17 S 1.460488 0.000000 18 H 3.524028 3.054455 0.000000 19 H 3.001646 2.430228 3.981969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589650 0.7022663 0.5768594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1359260196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000193 -0.000164 -0.000199 Rot= 1.000000 -0.000214 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775877374891E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065249 -0.000101098 -0.000333407 2 6 0.000021030 -0.000055847 -0.000143552 3 6 0.000030725 -0.000071001 -0.000378688 4 6 0.000015711 -0.000263117 -0.000564982 5 1 0.000000813 -0.000000330 0.000042860 6 1 -0.000005349 -0.000008540 -0.000026984 7 6 0.000067250 0.000023703 0.000307616 8 6 0.000167767 0.000023455 -0.000229579 9 1 0.000016900 -0.000066594 -0.000064068 10 6 0.000206475 0.000101203 0.000253416 11 6 0.000201324 0.000120620 0.000525206 12 1 0.000018368 0.000005448 -0.000038046 13 1 0.000020235 0.000015047 0.000035886 14 1 0.000006463 0.000010731 0.000081059 15 8 0.000142697 -0.000263037 -0.000693424 16 8 0.000200687 0.000512060 0.001160842 17 16 -0.001039511 0.000017244 0.000187464 18 1 -0.000018951 -0.000007304 -0.000035888 19 1 0.000012615 0.000007357 -0.000085730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160842 RMS 0.000286683 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 = 0.000000018 at pt 45 Maximum DWI gradient std dev = 0.017775364 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 10.49673 # 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 -0.282608 1.664082 0.485737 2 6 0 0.874649 0.729992 0.267197 3 6 0 0.631936 -0.657318 0.342030 4 6 0 -0.739671 -1.123142 0.651699 5 1 0 2.337199 2.270429 -0.132409 6 1 0 -0.062998 2.713497 0.202732 7 6 0 2.150583 1.199441 -0.061744 8 6 0 1.677409 -1.559969 0.098702 9 1 0 -1.008296 -0.923561 1.709330 10 6 0 2.949265 -1.082443 -0.225784 11 6 0 3.186290 0.293948 -0.308548 12 1 0 1.499338 -2.631660 0.161825 13 1 0 3.759124 -1.785412 -0.417570 14 1 0 4.177833 0.660626 -0.568518 15 8 0 -1.348105 1.316260 -0.404658 16 8 0 -3.213331 -0.356072 0.219054 17 16 0 -1.928764 -0.270969 -0.471149 18 1 0 -0.651330 1.641815 1.529075 19 1 0 -0.870581 -2.213424 0.532802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503172 0.000000 3 C 2.499187 1.410369 0.000000 4 C 2.829322 2.487564 1.481280 0.000000 5 H 2.759194 2.161408 3.421216 4.647395 0.000000 6 H 1.108870 2.194910 3.444522 3.921639 2.463650 7 C 2.536936 1.398782 2.432463 3.775839 1.089419 8 C 3.792883 2.432434 1.402498 2.517717 3.893673 9 H 2.952914 2.891275 2.151919 1.109313 4.978546 10 C 4.300542 2.798568 2.423460 3.792081 3.409559 11 C 3.813320 2.421838 2.802300 4.282918 2.158346 12 H 4.661936 3.420825 2.163998 2.743860 4.981873 13 H 5.389858 3.887976 3.410116 4.671305 4.307323 14 H 4.691898 3.407969 3.890946 5.371462 2.483866 15 O 1.431456 2.394939 2.893633 2.727042 3.816546 16 O 3.569492 4.230063 3.859008 2.625751 6.150643 17 S 2.714752 3.066953 2.714352 1.844161 4.977136 18 H 1.106800 2.179993 2.888228 2.902168 3.476635 19 H 3.922113 3.432211 2.171501 1.104531 5.553134 6 7 8 9 10 6 H 0.000000 7 C 2.694856 0.000000 8 C 4.615447 2.804279 0.000000 9 H 4.048657 4.197900 3.195645 0.000000 10 C 4.864824 2.423179 1.396761 4.408197 0.000000 11 C 4.083319 1.397684 2.424785 4.811311 1.399100 12 H 5.568956 3.892485 1.088216 3.405966 2.156989 13 H 5.935787 3.409306 2.156594 5.291010 1.089412 14 H 4.774280 2.157981 3.410036 5.881681 2.159893 15 O 1.993162 3.517393 4.204735 3.098582 4.924750 16 O 4.398536 5.591962 5.038172 2.721240 6.221180 17 S 3.583606 4.355546 3.871786 2.455123 4.951147 18 H 1.803835 3.252248 4.209562 2.596358 4.844110 19 H 5.003567 4.596582 2.666026 1.751265 4.055341 11 12 13 14 15 11 C 0.000000 12 H 3.409727 0.000000 13 H 2.159574 2.481625 0.000000 14 H 1.088667 4.306609 2.486203 0.000000 15 O 4.649204 4.900501 5.975309 5.567108 0.000000 16 O 6.454148 5.233624 7.145867 7.502216 2.581623 17 S 5.148722 4.210155 5.886295 6.178015 1.691413 18 H 4.463287 4.975675 5.915016 5.355693 2.081058 19 H 4.842828 2.434967 4.745584 5.912660 3.683141 16 17 18 19 16 O 0.000000 17 S 1.460731 0.000000 18 H 3.503078 3.048192 0.000000 19 H 3.006105 2.429157 3.987919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3651151 0.7010253 0.5758902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1162125855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000178 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777336177057E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.77D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.93D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066171 -0.000094680 -0.000319235 2 6 0.000017236 -0.000051428 -0.000127670 3 6 0.000026174 -0.000064781 -0.000351722 4 6 0.000011994 -0.000249027 -0.000528418 5 1 -0.000000114 -0.000000945 0.000042045 6 1 -0.000005396 -0.000008195 -0.000026280 7 6 0.000055747 0.000022345 0.000301270 8 6 0.000153736 0.000023654 -0.000222297 9 1 0.000016107 -0.000063066 -0.000062113 10 6 0.000183347 0.000097001 0.000228320 11 6 0.000179601 0.000112364 0.000496060 12 1 0.000017178 0.000005923 -0.000036916 13 1 0.000018066 0.000014076 0.000031834 14 1 0.000004144 0.000009459 0.000076559 15 8 0.000138127 -0.000259604 -0.000664670 16 8 0.000224248 0.000496824 0.001086123 17 16 -0.000967212 0.000007387 0.000192659 18 1 -0.000018717 -0.000006268 -0.000035075 19 1 0.000011904 0.000008961 -0.000080474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086123 RMS 0.000270297 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018926894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 10.76615 # 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 -0.284181 1.662097 0.478538 2 6 0 0.874428 0.728739 0.264508 3 6 0 0.632367 -0.658859 0.334107 4 6 0 -0.738891 -1.128657 0.639627 5 1 0 2.338145 2.271626 -0.121219 6 1 0 -0.064356 2.711431 0.195482 7 6 0 2.152126 1.200254 -0.054932 8 6 0 1.680262 -1.559734 0.093772 9 1 0 -1.005534 -0.939451 1.699889 10 6 0 2.953809 -1.080271 -0.220840 11 6 0 3.190359 0.296594 -0.297351 12 1 0 1.502750 -2.631793 0.152143 13 1 0 3.765452 -1.781990 -0.409590 14 1 0 4.183393 0.664928 -0.549113 15 8 0 -1.345584 1.312091 -0.416042 16 8 0 -3.211414 -0.347707 0.238498 17 16 0 -1.936124 -0.270921 -0.470156 18 1 0 -0.656710 1.640347 1.520502 19 1 0 -0.867754 -2.218170 0.510958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503110 0.000000 3 C 2.499551 1.410271 0.000000 4 C 2.832140 2.488661 1.481351 0.000000 5 H 2.758229 2.161424 3.421220 4.648544 0.000000 6 H 1.108849 2.194801 3.444343 3.924097 2.462872 7 C 2.536431 1.398886 2.432554 3.776800 1.089420 8 C 3.793056 2.432207 1.402648 2.517159 3.893373 9 H 2.963123 2.894380 2.151003 1.109529 4.980727 10 C 4.300498 2.798554 2.423767 3.791936 3.409425 11 C 3.813008 2.421977 2.802669 4.283488 2.158251 12 H 4.662311 3.420612 2.164058 2.742628 4.981579 13 H 5.389807 3.887954 3.410385 4.670846 4.307223 14 H 4.691442 3.408123 3.891308 5.372051 2.483851 15 O 1.431556 2.394139 2.891307 2.727592 3.818048 16 O 3.558879 4.225342 3.857539 2.623767 6.147187 17 S 2.713944 3.072174 2.719280 1.844098 4.985547 18 H 1.106770 2.180122 2.890605 2.906902 3.473170 19 H 3.924038 3.432231 2.170965 1.104626 5.552991 6 7 8 9 10 6 H 0.000000 7 C 2.694283 0.000000 8 C 4.614856 2.803980 0.000000 9 H 4.059310 4.198637 3.190277 0.000000 10 C 4.864118 2.423017 1.396706 4.402889 0.000000 11 C 4.082584 1.397604 2.424731 4.808565 1.399130 12 H 5.568460 3.892191 1.088222 3.398680 2.156829 13 H 5.935012 3.409161 2.156568 5.284135 1.089404 14 H 4.773466 2.157970 3.409998 5.878522 2.159944 15 O 1.993405 3.518080 4.202741 3.108414 4.924051 16 O 4.389094 5.590156 5.041671 2.711407 6.225561 17 S 3.583436 4.364694 3.880374 2.453982 4.962726 18 H 1.803824 3.250420 4.211593 2.609448 4.844572 19 H 5.004592 4.596252 2.664577 1.751474 4.053972 11 12 13 14 15 11 C 0.000000 12 H 3.409621 0.000000 13 H 2.159592 2.481437 0.000000 14 H 1.088656 4.306504 2.486272 0.000000 15 O 4.649742 4.897964 5.974618 5.568314 0.000000 16 O 6.456388 5.239069 7.152191 7.505260 2.581602 17 S 5.160694 4.217443 5.898726 6.191166 1.690441 18 H 4.462085 4.978640 5.915501 5.353629 2.081466 19 H 4.842074 2.432925 4.743866 5.911861 3.681085 16 17 18 19 16 O 0.000000 17 S 1.460976 0.000000 18 H 3.481725 3.041803 0.000000 19 H 3.010914 2.428122 3.993979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3709785 0.6998652 0.5750001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1002727075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000166 -0.000158 -0.000214 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778710187955E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065727 -0.000088312 -0.000304844 2 6 0.000013928 -0.000047478 -0.000114982 3 6 0.000022232 -0.000059277 -0.000326745 4 6 0.000008584 -0.000235478 -0.000494171 5 1 -0.000000997 -0.000001560 0.000040732 6 1 -0.000005330 -0.000007844 -0.000025579 7 6 0.000045048 0.000020333 0.000291481 8 6 0.000141450 0.000023678 -0.000213119 9 1 0.000015421 -0.000059712 -0.000060462 10 6 0.000162891 0.000092370 0.000207136 11 6 0.000159783 0.000104006 0.000467307 12 1 0.000016144 0.000006326 -0.000035456 13 1 0.000016096 0.000013173 0.000028495 14 1 0.000001984 0.000008204 0.000072156 15 8 0.000130111 -0.000253147 -0.000630704 16 8 0.000243888 0.000478512 0.001011508 17 16 -0.000898620 0.000000802 0.000196765 18 1 -0.000018097 -0.000005262 -0.000034012 19 1 0.000011214 0.000010668 -0.000075505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011508 RMS 0.000254067 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020255353 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 11.03557 # 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 -0.285830 1.660149 0.471235 2 6 0 0.874124 0.727493 0.261921 3 6 0 0.632749 -0.660383 0.326261 4 6 0 -0.738138 -1.134197 0.627588 5 1 0 2.338943 2.272804 -0.109749 6 1 0 -0.065771 2.709357 0.187977 7 6 0 2.153531 1.201057 -0.047955 8 6 0 1.683019 -1.559477 0.088762 9 1 0 -1.002800 -0.955466 1.690385 10 6 0 2.958163 -1.078095 -0.216050 11 6 0 3.194224 0.299225 -0.286131 12 1 0 1.506085 -2.631890 0.142293 13 1 0 3.771528 -1.778566 -0.401948 14 1 0 4.188684 0.669198 -0.529684 15 8 0 -1.343074 1.307798 -0.427511 16 8 0 -3.209060 -0.339153 0.257874 17 16 0 -1.943342 -0.270924 -0.469087 18 1 0 -0.662232 1.639087 1.511790 19 1 0 -0.864939 -2.222833 0.489043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503049 0.000000 3 C 2.499935 1.410177 0.000000 4 C 2.835031 2.489777 1.481428 0.000000 5 H 2.757231 2.161439 3.421226 4.649704 0.000000 6 H 1.108828 2.194689 3.444155 3.926608 2.462086 7 C 2.535903 1.398988 2.432647 3.777766 1.089421 8 C 3.793237 2.431980 1.402798 2.516584 3.893073 9 H 2.973519 2.897534 2.150100 1.109743 4.982916 10 C 4.300446 2.798539 2.424074 3.791769 3.409289 11 C 3.812676 2.422115 2.803038 4.284047 2.158154 12 H 4.662700 3.420400 2.164117 2.741375 4.981285 13 H 5.389747 3.887931 3.410654 4.670359 4.307120 14 H 4.690959 3.408276 3.891670 5.372624 2.483835 15 O 1.431663 2.393332 2.888907 2.728098 3.819614 16 O 3.547958 4.220206 3.855822 2.621876 6.143110 17 S 2.713042 3.077226 2.724060 1.844031 4.993760 18 H 1.106741 2.180268 2.893098 2.911817 3.469587 19 H 3.925969 3.432250 2.170442 1.104718 5.552851 6 7 8 9 10 6 H 0.000000 7 C 2.693684 0.000000 8 C 4.614223 2.803679 0.000000 9 H 4.070158 4.199385 3.184909 0.000000 10 C 4.863354 2.422854 1.396651 4.397586 0.000000 11 C 4.081799 1.397523 2.424677 4.805817 1.399159 12 H 5.567921 3.891897 1.088228 3.391385 2.156669 13 H 5.934167 3.409015 2.156541 5.277268 1.089395 14 H 4.772596 2.157959 3.409960 5.875351 2.159995 15 O 1.993664 3.518764 4.200600 3.118274 4.923194 16 O 4.379334 5.587768 5.044821 2.701761 6.229388 17 S 3.583167 4.373608 3.888709 2.452863 4.973963 18 H 1.803809 3.248568 4.213789 2.622897 4.845180 19 H 5.005578 4.595927 2.663147 1.751698 4.052615 11 12 13 14 15 11 C 0.000000 12 H 3.409516 0.000000 13 H 2.159609 2.481248 0.000000 14 H 1.088645 4.306399 2.486340 0.000000 15 O 4.650191 4.895256 5.973730 5.569434 0.000000 16 O 6.457980 5.244292 7.157925 7.507572 2.581493 17 S 5.172342 4.224511 5.910773 6.203970 1.689501 18 H 4.460942 4.981804 5.916163 5.351606 2.081870 19 H 4.841330 2.430909 4.742158 5.911070 3.678864 16 17 18 19 16 O 0.000000 17 S 1.461222 0.000000 18 H 3.460068 3.035334 0.000000 19 H 3.016056 2.427121 4.000191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3765594 0.6987791 0.5741815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0876075359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000155 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779999932322E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064091 -0.000081973 -0.000290082 2 6 0.000011144 -0.000043875 -0.000104834 3 6 0.000018811 -0.000054309 -0.000303352 4 6 0.000005430 -0.000222278 -0.000461784 5 1 -0.000001820 -0.000002154 0.000039015 6 1 -0.000005166 -0.000007486 -0.000024839 7 6 0.000035199 0.000017827 0.000278812 8 6 0.000130609 0.000023545 -0.000202331 9 1 0.000014824 -0.000056485 -0.000059099 10 6 0.000144579 0.000087313 0.000189185 11 6 0.000141633 0.000095622 0.000438776 12 1 0.000015231 0.000006657 -0.000033720 13 1 0.000014283 0.000012311 0.000025732 14 1 -0.000000040 0.000006969 0.000067816 15 8 0.000119520 -0.000244023 -0.000592781 16 8 0.000259784 0.000457208 0.000937147 17 16 -0.000833293 -0.000003072 0.000199805 18 1 -0.000017175 -0.000004298 -0.000032714 19 1 0.000010539 0.000012503 -0.000070752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937147 RMS 0.000237940 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021796789 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 11.30500 # 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 -0.287539 1.658243 0.463826 2 6 0 0.873736 0.726247 0.259391 3 6 0 0.633087 -0.661895 0.318466 4 6 0 -0.737410 -1.139770 0.615544 5 1 0 2.339585 2.273950 -0.098078 6 1 0 -0.067223 2.707276 0.180201 7 6 0 2.154796 1.201840 -0.040859 8 6 0 1.685697 -1.559202 0.083701 9 1 0 -1.000080 -0.971647 1.680786 10 6 0 2.962354 -1.075921 -0.211363 11 6 0 3.197899 0.301833 -0.274885 12 1 0 1.509371 -2.631955 0.132332 13 1 0 3.777397 -1.775147 -0.394538 14 1 0 4.193721 0.673428 -0.510218 15 8 0 -1.340617 1.303412 -0.439003 16 8 0 -3.206277 -0.330442 0.277176 17 16 0 -1.950429 -0.270960 -0.467940 18 1 0 -0.667827 1.638042 1.502956 19 1 0 -0.862131 -2.227414 0.466989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502988 0.000000 3 C 2.500345 1.410085 0.000000 4 C 2.838006 2.490915 1.481513 0.000000 5 H 2.756196 2.161454 3.421233 4.650875 0.000000 6 H 1.108806 2.194573 3.443961 3.929178 2.461288 7 C 2.535352 1.399090 2.432740 3.778738 1.089422 8 C 3.793430 2.431753 1.402947 2.515994 3.892772 9 H 2.984130 2.900758 2.149209 1.109956 4.985140 10 C 4.300388 2.798525 2.424381 3.791583 3.409151 11 C 3.812325 2.422253 2.803408 4.284593 2.158057 12 H 4.663108 3.420189 2.164176 2.740098 4.980989 13 H 5.389681 3.887909 3.410922 4.669844 4.307015 14 H 4.690449 3.408429 3.892033 5.373181 2.483818 15 O 1.431774 2.392537 2.886468 2.728565 3.821264 16 O 3.536769 4.214667 3.853866 2.620078 6.138425 17 S 2.712050 3.082100 2.728703 1.843959 5.001758 18 H 1.106715 2.180422 2.895705 2.916948 3.465864 19 H 3.927913 3.432266 2.169928 1.104805 5.552709 6 7 8 9 10 6 H 0.000000 7 C 2.693060 0.000000 8 C 4.613553 2.803377 0.000000 9 H 4.081232 4.200161 3.179513 0.000000 10 C 4.862534 2.422688 1.396595 4.392265 0.000000 11 C 4.080966 1.397442 2.424622 4.803065 1.399186 12 H 5.567345 3.891601 1.088235 3.384033 2.156509 13 H 5.933257 3.408867 2.156514 5.270377 1.089387 14 H 4.771673 2.157947 3.409921 5.872167 2.160046 15 O 1.993935 3.519480 4.198375 3.128157 4.922256 16 O 4.369301 5.584813 5.047642 2.692317 6.232689 17 S 3.582797 4.382283 3.896830 2.451765 4.984900 18 H 1.803792 3.246665 4.216128 2.636758 4.845895 19 H 5.006525 4.595601 2.661737 1.751937 4.051270 11 12 13 14 15 11 C 0.000000 12 H 3.409409 0.000000 13 H 2.159625 2.481058 0.000000 14 H 1.088635 4.306293 2.486408 0.000000 15 O 4.650615 4.892440 5.972735 5.570533 0.000000 16 O 6.458948 5.249312 7.163104 7.509175 2.581294 17 S 5.183690 4.231411 5.922495 6.216448 1.688596 18 H 4.459822 4.985146 5.916955 5.349579 2.082265 19 H 4.840591 2.428924 4.740464 5.910285 3.676480 16 17 18 19 16 O 0.000000 17 S 1.461469 0.000000 18 H 3.438197 3.028827 0.000000 19 H 3.021515 2.426149 4.006587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3818601 0.6977609 0.5734273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0777611175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781205664545E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061455 -0.000075664 -0.000274830 2 6 0.000008947 -0.000040494 -0.000096643 3 6 0.000015840 -0.000049771 -0.000281190 4 6 0.000002490 -0.000209283 -0.000430822 5 1 -0.000002571 -0.000002714 0.000036956 6 1 -0.000004920 -0.000007119 -0.000024030 7 6 0.000026173 0.000014979 0.000263828 8 6 0.000120893 0.000023287 -0.000190233 9 1 0.000014296 -0.000053341 -0.000058003 10 6 0.000128023 0.000081881 0.000173804 11 6 0.000124957 0.000087258 0.000410343 12 1 0.000014408 0.000006915 -0.000031750 13 1 0.000012593 0.000011472 0.000023443 14 1 -0.000001939 0.000005755 0.000063517 15 8 0.000107153 -0.000232627 -0.000552019 16 8 0.000272097 0.000433127 0.000863198 17 16 -0.000770837 -0.000004762 0.000201782 18 1 -0.000016031 -0.000003387 -0.000031204 19 1 0.000009881 0.000014485 -0.000066145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863198 RMS 0.000221898 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023598168 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 11.57443 # 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 -0.289293 1.656381 0.456308 2 6 0 0.873266 0.724997 0.256880 3 6 0 0.633384 -0.663400 0.310702 4 6 0 -0.736703 -1.145383 0.603458 5 1 0 2.340066 2.275057 -0.086275 6 1 0 -0.068696 2.705187 0.172145 7 6 0 2.155922 1.202597 -0.033687 8 6 0 1.688312 -1.558914 0.078616 9 1 0 -0.997368 -0.988032 1.671058 10 6 0 2.966405 -1.073754 -0.206729 11 6 0 3.201396 0.304411 -0.263609 12 1 0 1.512628 -2.631990 0.122312 13 1 0 3.783091 -1.771736 -0.387263 14 1 0 4.198518 0.677608 -0.490706 15 8 0 -1.338249 1.298962 -0.450467 16 8 0 -3.203072 -0.321606 0.296397 17 16 0 -1.957395 -0.271011 -0.466718 18 1 0 -0.673432 1.637220 1.494016 19 1 0 -0.859332 -2.231912 0.444728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502928 0.000000 3 C 2.500783 1.409995 0.000000 4 C 2.841075 2.492075 1.481605 0.000000 5 H 2.755120 2.161468 3.421240 4.652058 0.000000 6 H 1.108786 2.194453 3.443761 3.931813 2.460472 7 C 2.534776 1.399192 2.432832 3.779715 1.089424 8 C 3.793638 2.431527 1.403097 2.515386 3.892467 9 H 2.994980 2.904072 2.148327 1.110169 4.987427 10 C 4.300329 2.798513 2.424688 3.791378 3.409009 11 C 3.811957 2.422394 2.803779 4.285129 2.157958 12 H 4.663539 3.419979 2.164234 2.738794 4.980690 13 H 5.389612 3.887889 3.411190 4.669303 4.306907 14 H 4.689913 3.408583 3.892395 5.373724 2.483798 15 O 1.431885 2.391772 2.884021 2.728999 3.823009 16 O 3.525352 4.208737 3.851678 2.618371 6.133145 17 S 2.710973 3.086789 2.733219 1.843880 5.009527 18 H 1.106693 2.180581 2.898423 2.922324 3.461983 19 H 3.929873 3.432272 2.169423 1.104889 5.552556 6 7 8 9 10 6 H 0.000000 7 C 2.692409 0.000000 8 C 4.612849 2.803072 0.000000 9 H 4.092558 4.200981 3.174060 0.000000 10 C 4.861664 2.422520 1.396540 4.386905 0.000000 11 C 4.080086 1.397361 2.424566 4.800308 1.399212 12 H 5.566734 3.891301 1.088241 3.376580 2.156348 13 H 5.932288 3.408718 2.156487 5.263427 1.089379 14 H 4.770699 2.157935 3.409881 5.868971 2.160096 15 O 1.994211 3.520259 4.196124 3.138058 4.921305 16 O 4.359040 5.581305 5.050148 2.683085 6.235488 17 S 3.582329 4.390718 3.904774 2.450685 4.995578 18 H 1.803775 3.244691 4.218586 2.651080 4.846683 19 H 5.007430 4.595268 2.660349 1.752192 4.049938 11 12 13 14 15 11 C 0.000000 12 H 3.409300 0.000000 13 H 2.159641 2.480868 0.000000 14 H 1.088624 4.306186 2.486477 0.000000 15 O 4.651067 4.889577 5.971709 5.571669 0.000000 16 O 6.459312 5.254142 7.167757 7.510093 2.581010 17 S 5.194756 4.238188 5.933942 6.228621 1.687726 18 H 4.458690 4.988646 5.917837 5.347512 2.082646 19 H 4.839854 2.426976 4.738783 5.909501 3.673936 16 17 18 19 16 O 0.000000 17 S 1.461717 0.000000 18 H 3.416193 3.022315 0.000000 19 H 3.027273 2.425203 4.013197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3868806 0.6968051 0.5727315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703239568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000140 -0.000156 -0.000237 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782327538714E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058019 -0.000069401 -0.000259031 2 6 0.000007341 -0.000037253 -0.000089894 3 6 0.000013240 -0.000045565 -0.000259945 4 6 -0.000000273 -0.000196354 -0.000400927 5 1 -0.000003245 -0.000003229 0.000034629 6 1 -0.000004610 -0.000006745 -0.000023128 7 6 0.000017987 0.000011928 0.000247036 8 6 0.000112062 0.000022928 -0.000177088 9 1 0.000013826 -0.000050244 -0.000057150 10 6 0.000112883 0.000076128 0.000160416 11 6 0.000109589 0.000078976 0.000381937 12 1 0.000013648 0.000007104 -0.000029608 13 1 0.000010996 0.000010649 0.000021516 14 1 -0.000003727 0.000004570 0.000059228 15 8 0.000093721 -0.000219351 -0.000509396 16 8 0.000280990 0.000406594 0.000789801 17 16 -0.000710917 -0.000004818 0.000202743 18 1 -0.000014725 -0.000002539 -0.000029516 19 1 0.000009233 0.000016623 -0.000061621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789801 RMS 0.000205948 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025723818 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 11.84385 # 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 -0.291079 1.654566 0.448680 2 6 0 0.872714 0.723740 0.254355 3 6 0 0.633644 -0.664900 0.302948 4 6 0 -0.736016 -1.151038 0.591298 5 1 0 2.340381 2.276116 -0.074403 6 1 0 -0.070172 2.703093 0.163802 7 6 0 2.156910 1.203321 -0.026474 8 6 0 1.690878 -1.558614 0.073532 9 1 0 -0.994655 -1.004655 1.661168 10 6 0 2.970335 -1.071601 -0.202107 11 6 0 3.204725 0.306951 -0.252299 12 1 0 1.515872 -2.631998 0.112282 13 1 0 3.788641 -1.768341 -0.380037 14 1 0 4.203088 0.681730 -0.471143 15 8 0 -1.336002 1.294475 -0.461860 16 8 0 -3.199450 -0.312679 0.315535 17 16 0 -1.964250 -0.271061 -0.465420 18 1 0 -0.678996 1.636627 1.484985 19 1 0 -0.856540 -2.236321 0.422198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502869 0.000000 3 C 2.501254 1.409906 0.000000 4 C 2.844244 2.493258 1.481704 0.000000 5 H 2.754001 2.161481 3.421245 4.653253 0.000000 6 H 1.108767 2.194327 3.443558 3.934518 2.459637 7 C 2.534176 1.399294 2.432922 3.780698 1.089426 8 C 3.793866 2.431302 1.403247 2.514760 3.892158 9 H 3.006094 2.907496 2.147452 1.110380 4.989803 10 C 4.300272 2.798504 2.424998 3.791153 3.408865 11 C 3.811572 2.422538 2.804149 4.285655 2.157857 12 H 4.663997 3.419768 2.164292 2.737463 4.980387 13 H 5.389544 3.887873 3.411460 4.668735 4.306797 14 H 4.689352 3.408739 3.892757 5.374251 2.483776 15 O 1.431996 2.391052 2.881594 2.729406 3.824858 16 O 3.513745 4.202431 3.849263 2.616753 6.127287 17 S 2.709819 3.091289 2.737618 1.843792 5.017056 18 H 1.106675 2.180737 2.901251 2.927969 3.457929 19 H 3.931850 3.432265 2.168924 1.104970 5.552387 6 7 8 9 10 6 H 0.000000 7 C 2.691731 0.000000 8 C 4.612114 2.802761 0.000000 9 H 4.104164 4.201863 3.168525 0.000000 10 C 4.860750 2.422350 1.396484 4.381486 0.000000 11 C 4.079164 1.397280 2.424507 4.797547 1.399237 12 H 5.566093 3.890997 1.088247 3.368983 2.156187 13 H 5.931266 3.408567 2.156460 5.256392 1.089372 14 H 4.769676 2.157923 3.409840 5.865763 2.160146 15 O 1.994489 3.521123 4.193896 3.147977 4.920399 16 O 4.348596 5.577259 5.052349 2.674076 6.237801 17 S 3.581766 4.398913 3.912573 2.449622 5.006029 18 H 1.803757 3.242626 4.221145 2.665905 4.847514 19 H 5.008288 4.594923 2.658984 1.752462 4.048617 11 12 13 14 15 11 C 0.000000 12 H 3.409189 0.000000 13 H 2.159656 2.480678 0.000000 14 H 1.088614 4.306078 2.486547 0.000000 15 O 4.651594 4.886719 5.970721 5.572886 0.000000 16 O 6.459090 5.258785 7.171903 7.510345 2.580644 17 S 5.205557 4.244881 5.945158 6.240505 1.686894 18 H 4.457519 4.992286 5.918775 5.345372 2.083010 19 H 4.839117 2.425067 4.737119 5.908715 3.671234 16 17 18 19 16 O 0.000000 17 S 1.461965 0.000000 18 H 3.394127 3.015830 0.000000 19 H 3.033316 2.424280 4.020045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3916194 0.6959075 0.5720887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0649357911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000134 -0.000156 -0.000245 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783365734722E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053944 -0.000063200 -0.000242656 2 6 0.000006300 -0.000034083 -0.000084123 3 6 0.000010985 -0.000041613 -0.000239385 4 6 -0.000002916 -0.000183454 -0.000371757 5 1 -0.000003832 -0.000003691 0.000032105 6 1 -0.000004255 -0.000006369 -0.000022117 7 6 0.000010646 0.000008779 0.000228888 8 6 0.000103910 0.000022483 -0.000163174 9 1 0.000013403 -0.000047148 -0.000056519 10 6 0.000098881 0.000070120 0.000148495 11 6 0.000095380 0.000070851 0.000353496 12 1 0.000012929 0.000007229 -0.000027326 13 1 0.000009470 0.000009832 0.000019864 14 1 -0.000005404 0.000003419 0.000054951 15 8 0.000079813 -0.000204637 -0.000465774 16 8 0.000286632 0.000377988 0.000717090 17 16 -0.000653278 -0.000003664 0.000202744 18 1 -0.000013324 -0.000001767 -0.000027679 19 1 0.000008603 0.000018925 -0.000057125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717090 RMS 0.000190116 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028262747 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 12.11328 # 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 -0.292885 1.652803 0.440942 2 6 0 0.872082 0.722473 0.251789 3 6 0 0.633869 -0.666396 0.295191 4 6 0 -0.735348 -1.156740 0.579031 5 1 0 2.340529 2.277122 -0.062519 6 1 0 -0.071636 2.700996 0.155171 7 6 0 2.157763 1.204006 -0.019254 8 6 0 1.693406 -1.558308 0.068473 9 1 0 -0.991937 -1.021548 1.651084 10 6 0 2.974159 -1.069467 -0.197458 11 6 0 3.207895 0.309448 -0.240955 12 1 0 1.519117 -2.631982 0.102285 13 1 0 3.794069 -1.764967 -0.372786 14 1 0 4.207437 0.685787 -0.451526 15 8 0 -1.333901 1.289975 -0.473148 16 8 0 -3.195417 -0.303693 0.334589 17 16 0 -1.971003 -0.271098 -0.464045 18 1 0 -0.684474 1.636265 1.475875 19 1 0 -0.853753 -2.240633 0.399340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.501759 1.409817 0.000000 4 C 2.847520 2.494466 1.481809 0.000000 5 H 2.752838 2.161495 3.421248 4.654462 0.000000 6 H 1.108749 2.194196 3.443352 3.937296 2.458780 7 C 2.533549 1.399397 2.433008 3.781687 1.089428 8 C 3.794116 2.431077 1.403398 2.514114 3.891844 9 H 3.017494 2.911048 2.146584 1.110591 4.992293 10 C 4.300219 2.798499 2.425309 3.790909 3.408717 11 C 3.811173 2.422686 2.804520 4.286169 2.157754 12 H 4.664485 3.419558 2.164349 2.736099 4.980078 13 H 5.389480 3.887861 3.411732 4.668138 4.306684 14 H 4.688765 3.408899 3.893119 5.374763 2.483751 15 O 1.432104 2.390388 2.879210 2.729792 3.826815 16 O 3.501982 4.195762 3.846627 2.615221 6.120866 17 S 2.708593 3.095599 2.741908 1.843696 5.024336 18 H 1.106662 2.180887 2.904185 2.933904 3.453694 19 H 3.933846 3.432241 2.168431 1.105049 5.552195 6 7 8 9 10 6 H 0.000000 7 C 2.691026 0.000000 8 C 4.611351 2.802445 0.000000 9 H 4.116072 4.202824 3.162884 0.000000 10 C 4.859795 2.422177 1.396428 4.375993 0.000000 11 C 4.078203 1.397198 2.424445 4.794783 1.399261 12 H 5.565425 3.890687 1.088254 3.361201 2.156025 13 H 5.930198 3.408414 2.156433 5.249245 1.089364 14 H 4.768608 2.157910 3.409797 5.862547 2.160196 15 O 1.994763 3.522091 4.191737 3.157917 4.919589 16 O 4.338012 5.572692 5.054252 2.665296 6.239643 17 S 3.581112 4.406867 3.920252 2.448575 5.016282 18 H 1.803741 3.240458 4.223788 2.681269 4.848363 19 H 5.009094 4.594561 2.657642 1.752748 4.047308 11 12 13 14 15 11 C 0.000000 12 H 3.409075 0.000000 13 H 2.159671 2.480487 0.000000 14 H 1.088603 4.305968 2.486618 0.000000 15 O 4.652231 4.883911 5.969826 5.574221 0.000000 16 O 6.458296 5.263243 7.175557 7.509947 2.580204 17 S 5.216108 4.251523 5.956176 6.252112 1.686099 18 H 4.456286 4.996048 5.919736 5.343134 2.083354 19 H 4.838375 2.423203 4.735472 5.907923 3.668374 16 17 18 19 16 O 0.000000 17 S 1.462214 0.000000 18 H 3.372062 3.009399 0.000000 19 H 3.039625 2.423376 4.027148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3960732 0.6950643 0.5714944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0612838533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784320546115E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.65D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049399 -0.000057098 -0.000225699 2 6 0.000005801 -0.000030953 -0.000078969 3 6 0.000009006 -0.000037851 -0.000219313 4 6 -0.000005468 -0.000170521 -0.000343036 5 1 -0.000004329 -0.000004093 0.000029429 6 1 -0.000003872 -0.000005992 -0.000020991 7 6 0.000004145 0.000005631 0.000209837 8 6 0.000096283 0.000021974 -0.000148753 9 1 0.000013015 -0.000044028 -0.000056081 10 6 0.000085801 0.000063915 0.000137593 11 6 0.000082222 0.000062961 0.000325019 12 1 0.000012235 0.000007291 -0.000024952 13 1 0.000008000 0.000009021 0.000018407 14 1 -0.000006972 0.000002308 0.000050674 15 8 0.000065954 -0.000188877 -0.000421876 16 8 0.000289140 0.000347744 0.000645230 17 16 -0.000597676 -0.000001742 0.000201817 18 1 -0.000011875 -0.000001075 -0.000025728 19 1 0.000007988 0.000021385 -0.000052608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645230 RMS 0.000174438 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031311458 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 12.38271 # 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 -0.294699 1.651094 0.433097 2 6 0 0.871374 0.721195 0.249159 3 6 0 0.634063 -0.667889 0.287418 4 6 0 -0.734696 -1.162489 0.566631 5 1 0 2.340510 2.278070 -0.050671 6 1 0 -0.073076 2.698899 0.146253 7 6 0 2.158481 1.204648 -0.012053 8 6 0 1.695903 -1.557997 0.063461 9 1 0 -0.989210 -1.038741 1.640776 10 6 0 2.977887 -1.067358 -0.192749 11 6 0 3.210911 0.311895 -0.229578 12 1 0 1.522372 -2.631945 0.092363 13 1 0 3.799392 -1.761622 -0.365444 14 1 0 4.211573 0.689771 -0.431858 15 8 0 -1.331967 1.285485 -0.484302 16 8 0 -3.190976 -0.294678 0.353557 17 16 0 -1.977660 -0.271108 -0.462594 18 1 0 -0.689831 1.636138 1.466700 19 1 0 -0.850973 -2.244839 0.376100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502755 0.000000 3 C 2.502300 1.409729 0.000000 4 C 2.850909 2.495699 1.481921 0.000000 5 H 2.751628 2.161508 3.421248 4.655684 0.000000 6 H 1.108734 2.194058 3.443143 3.940150 2.457900 7 C 2.532897 1.399501 2.433091 3.782683 1.089431 8 C 3.794389 2.430853 1.403550 2.513447 3.891523 9 H 3.029199 2.914746 2.145722 1.110800 4.994924 10 C 4.300173 2.798500 2.425623 3.790643 3.408566 11 C 3.810760 2.422839 2.804890 4.286673 2.157649 12 H 4.665005 3.419347 2.164407 2.734701 4.979764 13 H 5.389423 3.887854 3.412007 4.667513 4.306569 14 H 4.688153 3.409062 3.893479 5.375261 2.483722 15 O 1.432207 2.389790 2.876889 2.730159 3.828883 16 O 3.490098 4.188745 3.843772 2.613773 6.113900 17 S 2.707302 3.099718 2.746097 1.843590 5.031360 18 H 1.106656 2.181029 2.907222 2.940144 3.449268 19 H 3.935859 3.432193 2.167941 1.105126 5.551972 6 7 8 9 10 6 H 0.000000 7 C 2.690296 0.000000 8 C 4.610564 2.802122 0.000000 9 H 4.128300 4.203879 3.157116 0.000000 10 C 4.858805 2.422001 1.396371 4.370411 0.000000 11 C 4.077205 1.397116 2.424380 4.792020 1.399284 12 H 5.564733 3.890371 1.088261 3.353197 2.155862 13 H 5.929089 3.408260 2.156407 5.241964 1.089356 14 H 4.767497 2.157898 3.409751 5.859327 2.160245 15 O 1.995030 3.523177 4.189681 3.167880 4.918913 16 O 4.327330 5.567616 5.055860 2.656753 6.241022 17 S 3.580374 4.414579 3.927834 2.447541 5.026358 18 H 1.803726 3.238175 4.226500 2.697204 4.849207 19 H 5.009841 4.594174 2.656326 1.753050 4.046012 11 12 13 14 15 11 C 0.000000 12 H 3.408959 0.000000 13 H 2.159687 2.480296 0.000000 14 H 1.088592 4.305857 2.486692 0.000000 15 O 4.653009 4.881194 5.969073 5.575703 0.000000 16 O 6.456945 5.267513 7.178728 7.508912 2.579698 17 S 5.226419 4.258140 5.967026 6.263453 1.685341 18 H 4.454970 4.999917 5.920697 5.340777 2.083675 19 H 4.837627 2.421389 4.733844 5.907123 3.665356 16 17 18 19 16 O 0.000000 17 S 1.462462 0.000000 18 H 3.350055 3.003043 0.000000 19 H 3.046187 2.422488 4.034521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4002375 0.6942727 0.5709449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591011827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785192439797E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.35D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.37D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044541 -0.000051138 -0.000208238 2 6 0.000005793 -0.000027817 -0.000074096 3 6 0.000007264 -0.000034268 -0.000199567 4 6 -0.000007907 -0.000157535 -0.000314539 5 1 -0.000004734 -0.000004435 0.000026680 6 1 -0.000003475 -0.000005623 -0.000019745 7 6 -0.000001529 0.000002566 0.000190225 8 6 0.000089036 0.000021419 -0.000134050 9 1 0.000012659 -0.000040858 -0.000055826 10 6 0.000073486 0.000057600 0.000127328 11 6 0.000070042 0.000055340 0.000296546 12 1 0.000011552 0.000007302 -0.000022529 13 1 0.000006566 0.000008220 0.000017064 14 1 -0.000008436 0.000001246 0.000046397 15 8 0.000052565 -0.000172397 -0.000378280 16 8 0.000288662 0.000316320 0.000574409 17 16 -0.000543975 0.000000519 0.000199943 18 1 -0.000010414 -0.000000470 -0.000023701 19 1 0.000007385 0.000024007 -0.000048021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574409 RMS 0.000158965 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.035019431 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 12.65213 # 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 -0.296513 1.649445 0.425147 2 6 0 0.870591 0.719907 0.246447 3 6 0 0.634226 -0.669378 0.279621 4 6 0 -0.734060 -1.168285 0.554073 5 1 0 2.340323 2.278957 -0.038902 6 1 0 -0.074479 2.696806 0.137049 7 6 0 2.159068 1.205245 -0.004898 8 6 0 1.698374 -1.557684 0.058516 9 1 0 -0.986474 -1.056258 1.630213 10 6 0 2.981527 -1.065279 -0.187955 11 6 0 3.213777 0.314289 -0.218169 12 1 0 1.525644 -2.631888 0.082553 13 1 0 3.804621 -1.758313 -0.357957 14 1 0 4.215501 0.693676 -0.412141 15 8 0 -1.330214 1.281026 -0.495300 16 8 0 -3.186132 -0.285666 0.372438 17 16 0 -1.984226 -0.271083 -0.461067 18 1 0 -0.695037 1.636249 1.457470 19 1 0 -0.848197 -2.248927 0.352434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502700 0.000000 3 C 2.502878 1.409639 0.000000 4 C 2.854413 2.496959 1.482039 0.000000 5 H 2.750369 2.161521 3.421243 4.656922 0.000000 6 H 1.108722 2.193913 3.442933 3.943080 2.456995 7 C 2.532218 1.399607 2.433168 3.783686 1.089434 8 C 3.794690 2.430630 1.403704 2.512757 3.891195 9 H 3.041227 2.918606 2.144865 1.111009 4.997718 10 C 4.300136 2.798507 2.425940 3.790357 3.408412 11 C 3.810333 2.422998 2.805259 4.287167 2.157540 12 H 4.665559 3.419135 2.164464 2.733264 4.979443 13 H 5.389376 3.887854 3.412285 4.666858 4.306450 14 H 4.687517 3.409230 3.893839 5.375744 2.483690 15 O 1.432304 2.389265 2.874649 2.730514 3.831059 16 O 3.478122 4.181394 3.840702 2.612406 6.106406 17 S 2.705952 3.103646 2.750191 1.843474 5.038120 18 H 1.106655 2.181158 2.910358 2.946703 3.444649 19 H 3.937886 3.432118 2.167453 1.105203 5.551714 6 7 8 9 10 6 H 0.000000 7 C 2.689541 0.000000 8 C 4.609757 2.801791 0.000000 9 H 4.140865 4.205047 3.151202 0.000000 10 C 4.857786 2.421823 1.396313 4.364728 0.000000 11 C 4.076175 1.397033 2.424310 4.789262 1.399306 12 H 5.564022 3.890047 1.088269 3.344937 2.155698 13 H 5.927945 3.408104 2.156380 5.234529 1.089349 14 H 4.766347 2.157885 3.409702 5.856110 2.160295 15 O 1.995287 3.524390 4.187760 3.177871 4.918406 16 O 4.316588 5.562046 5.057171 2.648453 6.241943 17 S 3.579559 4.422049 3.935335 2.446520 5.036273 18 H 1.803714 3.235768 4.229266 2.713737 4.850030 19 H 5.010519 4.593760 2.655039 1.753368 4.044728 11 12 13 14 15 11 C 0.000000 12 H 3.408839 0.000000 13 H 2.159703 2.480104 0.000000 14 H 1.088582 4.305744 2.486767 0.000000 15 O 4.653949 4.878600 5.968499 5.577352 0.000000 16 O 6.455045 5.271587 7.181420 7.507253 2.579133 17 S 5.236497 4.264753 5.977728 6.274534 1.684620 18 H 4.453557 5.003880 5.921634 5.338283 2.083973 19 H 4.836868 2.419631 4.732237 5.906312 3.662180 16 17 18 19 16 O 0.000000 17 S 1.462710 0.000000 18 H 3.328154 2.996783 0.000000 19 H 3.052988 2.421614 4.042172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4041065 0.6935303 0.5704369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581648631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000124 -0.000159 -0.000270 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785982093054E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.13D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.54D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039512 -0.000045358 -0.000190325 2 6 0.000006242 -0.000024675 -0.000069285 3 6 0.000005711 -0.000030830 -0.000180066 4 6 -0.000010247 -0.000144512 -0.000286058 5 1 -0.000005047 -0.000004717 0.000023902 6 1 -0.000003077 -0.000005264 -0.000018384 7 6 -0.000006389 -0.000000345 0.000170417 8 6 0.000082070 0.000020840 -0.000119310 9 1 0.000012327 -0.000037618 -0.000055725 10 6 0.000061829 0.000051244 0.000117397 11 6 0.000058762 0.000048050 0.000268111 12 1 0.000010868 0.000007260 -0.000020096 13 1 0.000005166 0.000007435 0.000015791 14 1 -0.000009789 0.000000240 0.000042124 15 8 0.000039994 -0.000155559 -0.000335482 16 8 0.000285293 0.000284166 0.000504821 17 16 -0.000492023 0.000002823 0.000197127 18 1 -0.000008975 0.000000045 -0.000021627 19 1 0.000006798 0.000026775 -0.000043331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504821 RMS 0.000143747 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039571850 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 12.92156 # 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 -0.298320 1.647860 0.417094 2 6 0 0.869736 0.718608 0.243639 3 6 0 0.634362 -0.670864 0.271794 4 6 0 -0.733441 -1.174125 0.541337 5 1 0 2.339971 2.279781 -0.027249 6 1 0 -0.075835 2.694719 0.127563 7 6 0 2.159525 1.205794 0.002192 8 6 0 1.700824 -1.557371 0.053656 9 1 0 -0.983729 -1.074119 1.619370 10 6 0 2.985085 -1.063234 -0.183051 11 6 0 3.216498 0.316623 -0.206732 12 1 0 1.528935 -2.631815 0.072890 13 1 0 3.809763 -1.755048 -0.350282 14 1 0 4.219222 0.697496 -0.392385 15 8 0 -1.328657 1.276616 -0.506125 16 8 0 -3.180888 -0.276684 0.391231 17 16 0 -1.990706 -0.271013 -0.459462 18 1 0 -0.700068 1.636600 1.448196 19 1 0 -0.845426 -2.252881 0.328300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502647 0.000000 3 C 2.503495 1.409548 0.000000 4 C 2.858035 2.498247 1.482163 0.000000 5 H 2.749062 2.161535 3.421233 4.658177 0.000000 6 H 1.108712 2.193763 3.442722 3.946088 2.456066 7 C 2.531514 1.399715 2.433239 3.784698 1.089438 8 C 3.795019 2.430408 1.403860 2.512042 3.890860 9 H 3.053591 2.922642 2.144013 1.111216 5.000698 10 C 4.300110 2.798522 2.426260 3.790049 3.408254 11 C 3.809894 2.423163 2.805628 4.287651 2.157429 12 H 4.666150 3.418923 2.164522 2.731785 4.979114 13 H 5.389340 3.887862 3.412566 4.666171 4.306330 14 H 4.686857 3.409403 3.894197 5.376214 2.483653 15 O 1.432393 2.388818 2.872504 2.730859 3.833339 16 O 3.466084 4.173721 3.837417 2.611116 6.098403 17 S 2.704551 3.107383 2.754196 1.843346 5.044613 18 H 1.106661 2.181273 2.913592 2.953589 3.439833 19 H 3.939922 3.432010 2.166966 1.105278 5.551413 6 7 8 9 10 6 H 0.000000 7 C 2.688764 0.000000 8 C 4.608932 2.801452 0.000000 9 H 4.153781 4.206341 3.145126 0.000000 10 C 4.856740 2.421643 1.396255 4.358936 0.000000 11 C 4.075114 1.396949 2.424237 4.786514 1.399328 12 H 5.563294 3.889715 1.088276 3.336390 2.155534 13 H 5.926772 3.407947 2.156354 5.226926 1.089342 14 H 4.765162 2.157872 3.409649 5.852903 2.160344 15 O 1.995530 3.525735 4.186000 3.187893 4.918093 16 O 4.305823 5.555997 5.058185 2.640404 6.242410 17 S 3.578673 4.429278 3.942766 2.445511 5.046040 18 H 1.803705 3.233232 4.232077 2.730891 4.850817 19 H 5.011119 4.593311 2.653781 1.753702 4.043458 11 12 13 14 15 11 C 0.000000 12 H 3.408716 0.000000 13 H 2.159719 2.479913 0.000000 14 H 1.088571 4.305629 2.486846 0.000000 15 O 4.655068 4.876159 5.968134 5.579182 0.000000 16 O 6.452606 5.275454 7.183634 7.504979 2.578517 17 S 5.246348 4.271377 5.988298 6.285358 1.683937 18 H 4.452035 5.007923 5.922530 5.335641 2.084247 19 H 4.836097 2.417936 4.730654 5.905487 3.658842 16 17 18 19 16 O 0.000000 17 S 1.462957 0.000000 18 H 3.306403 2.990635 0.000000 19 H 3.060016 2.420751 4.050107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4076740 0.6928355 0.5699682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582914454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000121 -0.000161 -0.000279 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786690413939E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.28D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034420 -0.000039803 -0.000172045 2 6 0.000007096 -0.000021513 -0.000064352 3 6 0.000004322 -0.000027546 -0.000160743 4 6 -0.000012498 -0.000131478 -0.000257475 5 1 -0.000005270 -0.000004940 0.000021137 6 1 -0.000002690 -0.000004920 -0.000016914 7 6 -0.000010471 -0.000003054 0.000150704 8 6 0.000075305 0.000020252 -0.000104744 9 1 0.000012016 -0.000034291 -0.000055760 10 6 0.000050757 0.000044930 0.000107541 11 6 0.000048347 0.000041127 0.000239803 12 1 0.000010178 0.000007175 -0.000017684 13 1 0.000003793 0.000006669 0.000014541 14 1 -0.000011028 -0.000000704 0.000037865 15 8 0.000028495 -0.000138667 -0.000293885 16 8 0.000279191 0.000251727 0.000436636 17 16 -0.000441768 0.000004890 0.000193422 18 1 -0.000007585 0.000000469 -0.000019536 19 1 0.000006228 0.000029677 -0.000038511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441768 RMS 0.000128848 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.045246445 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 13.19099 # 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 -0.300111 1.646341 0.408943 2 6 0 0.868813 0.717300 0.240726 3 6 0 0.634470 -0.672344 0.263934 4 6 0 -0.732837 -1.180008 0.528404 5 1 0 2.339457 2.280540 -0.015744 6 1 0 -0.077136 2.692642 0.117803 7 6 0 2.159855 1.206293 0.009199 8 6 0 1.703254 -1.557061 0.048898 9 1 0 -0.980975 -1.092341 1.608220 10 6 0 2.988563 -1.061229 -0.178020 11 6 0 3.219075 0.318895 -0.195272 12 1 0 1.532247 -2.631728 0.063403 13 1 0 3.814821 -1.751832 -0.342382 14 1 0 4.222739 0.701226 -0.372599 15 8 0 -1.327302 1.272270 -0.516765 16 8 0 -3.175247 -0.267760 0.409933 17 16 0 -1.997102 -0.270893 -0.457780 18 1 0 -0.704906 1.637194 1.438888 19 1 0 -0.842660 -2.256686 0.303664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502597 0.000000 3 C 2.504151 1.409456 0.000000 4 C 2.861777 2.499563 1.482294 0.000000 5 H 2.747706 2.161548 3.421217 4.659450 0.000000 6 H 1.108705 2.193606 3.442509 3.949172 2.455113 7 C 2.530784 1.399825 2.433304 3.785719 1.089442 8 C 3.795378 2.430187 1.404017 2.511302 3.890516 9 H 3.066304 2.926867 2.143167 1.111422 5.003884 10 C 4.300098 2.798545 2.426584 3.789718 3.408093 11 C 3.809443 2.423335 2.805995 4.288126 2.157315 12 H 4.666777 3.418710 2.164579 2.730261 4.978778 13 H 5.389317 3.887877 3.412850 4.665452 4.306207 14 H 4.686174 3.409582 3.894553 5.376670 2.483612 15 O 1.432475 2.388452 2.870464 2.731196 3.835720 16 O 3.454010 4.165740 3.833920 2.609904 6.089908 17 S 2.703104 3.110932 2.758116 1.843208 5.050836 18 H 1.106674 2.181372 2.916918 2.960808 3.434820 19 H 3.941962 3.431864 2.166479 1.105353 5.551064 6 7 8 9 10 6 H 0.000000 7 C 2.687964 0.000000 8 C 4.608092 2.801105 0.000000 9 H 4.167057 4.207778 3.138875 0.000000 10 C 4.855674 2.421460 1.396194 4.353028 0.000000 11 C 4.074027 1.396865 2.424158 4.783784 1.399348 12 H 5.562553 3.889375 1.088285 3.327530 2.155367 13 H 5.925576 3.407789 2.156328 5.219141 1.089334 14 H 4.763943 2.157859 3.409593 5.849715 2.160394 15 O 1.995758 3.527216 4.184419 3.197950 4.917993 16 O 4.295068 5.549480 5.058895 2.632613 6.242422 17 S 3.577723 4.436264 3.950138 2.444513 5.055665 18 H 1.803699 3.230563 4.234923 2.748681 4.851555 19 H 5.011629 4.592824 2.652557 1.754051 4.042203 11 12 13 14 15 11 C 0.000000 12 H 3.408589 0.000000 13 H 2.159737 2.479722 0.000000 14 H 1.088560 4.305512 2.486927 0.000000 15 O 4.656374 4.873892 5.968000 5.581203 0.000000 16 O 6.449634 5.279103 7.185366 7.502098 2.577860 17 S 5.255973 4.278023 5.998745 6.295926 1.683289 18 H 4.450395 5.012036 5.923373 5.332842 2.084495 19 H 4.835312 2.416312 4.729099 5.904646 3.655340 16 17 18 19 16 O 0.000000 17 S 1.463202 0.000000 18 H 3.284841 2.984613 0.000000 19 H 3.067260 2.419899 4.058326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4109335 0.6921871 0.5695369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0593350037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787318550942E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029361 -0.000034517 -0.000153490 2 6 0.000008293 -0.000018352 -0.000059159 3 6 0.000003064 -0.000024396 -0.000141588 4 6 -0.000014654 -0.000118477 -0.000228705 5 1 -0.000005405 -0.000005108 0.000018416 6 1 -0.000002323 -0.000004595 -0.000015345 7 6 -0.000013781 -0.000005529 0.000131333 8 6 0.000068717 0.000019665 -0.000090537 9 1 0.000011725 -0.000030864 -0.000055913 10 6 0.000040217 0.000038713 0.000097576 11 6 0.000038757 0.000034630 0.000211726 12 1 0.000009478 0.000007052 -0.000015330 13 1 0.000002449 0.000005929 0.000013279 14 1 -0.000012149 -0.000001583 0.000033637 15 8 0.000018247 -0.000121995 -0.000253806 16 8 0.000270504 0.000219420 0.000370042 17 16 -0.000393190 0.000006511 0.000188857 18 1 -0.000006264 0.000000799 -0.000017455 19 1 0.000005675 0.000032699 -0.000033538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393190 RMS 0.000114338 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052439209 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 13.46041 # 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 -0.301883 1.644893 0.400699 2 6 0 0.867823 0.715984 0.237701 3 6 0 0.634552 -0.673817 0.256040 4 6 0 -0.732249 -1.185929 0.515263 5 1 0 2.338784 2.281235 -0.004412 6 1 0 -0.078373 2.690578 0.107775 7 6 0 2.160060 1.206743 0.016109 8 6 0 1.705664 -1.556755 0.044256 9 1 0 -0.978216 -1.110937 1.596738 10 6 0 2.991961 -1.059269 -0.172848 11 6 0 3.221508 0.321101 -0.183795 12 1 0 1.535578 -2.631630 0.054121 13 1 0 3.819795 -1.748673 -0.334232 14 1 0 4.226051 0.704861 -0.352797 15 8 0 -1.326156 1.268002 -0.527208 16 8 0 -3.169212 -0.258916 0.428542 17 16 0 -2.003414 -0.270717 -0.456020 18 1 0 -0.709538 1.638032 1.429553 19 1 0 -0.839898 -2.260324 0.278499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502549 0.000000 3 C 2.504846 1.409361 0.000000 4 C 2.865640 2.500908 1.482430 0.000000 5 H 2.746300 2.161562 3.421194 4.660743 0.000000 6 H 1.108701 2.193443 3.442296 3.952329 2.454138 7 C 2.530029 1.399937 2.433361 3.786751 1.089448 8 C 3.795767 2.429968 1.404178 2.510534 3.890164 9 H 3.079373 2.931294 2.142327 1.111626 5.007294 10 C 4.300099 2.798577 2.426911 3.789363 3.407928 11 C 3.808981 2.423515 2.806360 4.288591 2.157198 12 H 4.667444 3.418497 2.164637 2.728689 4.978434 13 H 5.389308 3.887902 3.413138 4.664700 4.306081 14 H 4.685467 3.409766 3.894907 5.377113 2.483567 15 O 1.432548 2.388170 2.868539 2.731528 3.838195 16 O 3.441924 4.157464 3.830211 2.608766 6.080940 17 S 2.701618 3.114295 2.761953 1.843058 5.056786 18 H 1.106694 2.181456 2.920334 2.968365 3.429610 19 H 3.943998 3.431674 2.165990 1.105428 5.550659 6 7 8 9 10 6 H 0.000000 7 C 2.687146 0.000000 8 C 4.607241 2.800748 0.000000 9 H 4.180700 4.209371 3.132438 0.000000 10 C 4.854591 2.421275 1.396133 4.347000 0.000000 11 C 4.072917 1.396780 2.424074 4.781079 1.399369 12 H 5.561800 3.889027 1.088293 3.318333 2.155200 13 H 5.924360 3.407630 2.156301 5.211167 1.089327 14 H 4.762695 2.157845 3.409532 5.846555 2.160443 15 O 1.995968 3.528831 4.183032 3.208047 4.918119 16 O 4.284355 5.542508 5.059296 2.625088 6.241977 17 S 3.576719 4.443007 3.957453 2.443525 5.065153 18 H 1.803696 3.227759 4.237795 2.767123 4.852238 19 H 5.012036 4.592293 2.651371 1.754416 4.040964 11 12 13 14 15 11 C 0.000000 12 H 3.408458 0.000000 13 H 2.159756 2.479532 0.000000 14 H 1.088550 4.305392 2.487010 0.000000 15 O 4.657875 4.871817 5.968114 5.583417 0.000000 16 O 6.446136 5.282519 7.186614 7.498618 2.577168 17 S 5.265374 4.284696 6.009072 6.306238 1.682677 18 H 4.448631 5.016211 5.924151 5.329879 2.084719 19 H 4.834511 2.414767 4.727575 5.903787 3.651671 16 17 18 19 16 O 0.000000 17 S 1.463445 0.000000 18 H 3.263500 2.978728 0.000000 19 H 3.074711 2.419055 4.066829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4138785 0.6915845 0.5691416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611834034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000118 -0.000164 -0.000297 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787867894693E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024415 -0.000029536 -0.000134772 2 6 0.000009787 -0.000015194 -0.000053631 3 6 0.000001919 -0.000021402 -0.000122612 4 6 -0.000016711 -0.000105567 -0.000199710 5 1 -0.000005457 -0.000005222 0.000015776 6 1 -0.000001984 -0.000004295 -0.000013691 7 6 -0.000016371 -0.000007746 0.000112515 8 6 0.000062265 0.000019093 -0.000076850 9 1 0.000011452 -0.000027331 -0.000056167 10 6 0.000030203 0.000032669 0.000087361 11 6 0.000029980 0.000028569 0.000183990 12 1 0.000008767 0.000006896 -0.000013060 13 1 0.000001136 0.000005223 0.000011983 14 1 -0.000013150 -0.000002392 0.000029457 15 8 0.000009372 -0.000105771 -0.000215481 16 8 0.000259404 0.000187624 0.000305220 17 16 -0.000346315 0.000007527 0.000183478 18 1 -0.000005025 0.000001036 -0.000015405 19 1 0.000005141 0.000035819 -0.000028400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346315 RMS 0.000100299 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.061744997 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 13.72984 # 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 -0.303629 1.643521 0.392364 2 6 0 0.866772 0.714663 0.234561 3 6 0 0.634608 -0.675280 0.248114 4 6 0 -0.731677 -1.191882 0.501900 5 1 0 2.337956 2.281865 0.006726 6 1 0 -0.079540 2.688531 0.097484 7 6 0 2.160144 1.207142 0.022909 8 6 0 1.708052 -1.556455 0.039744 9 1 0 -0.975454 -1.129916 1.584903 10 6 0 2.995277 -1.057357 -0.167525 11 6 0 3.223798 0.323239 -0.172307 12 1 0 1.538924 -2.631523 0.045065 13 1 0 3.824682 -1.745579 -0.325812 14 1 0 4.229159 0.708397 -0.332991 15 8 0 -1.325221 1.263824 -0.537450 16 8 0 -3.162787 -0.250176 0.447054 17 16 0 -2.009643 -0.270482 -0.454181 18 1 0 -0.713954 1.639115 1.420198 19 1 0 -0.837141 -2.263775 0.252784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502503 0.000000 3 C 2.505580 1.409264 0.000000 4 C 2.869622 2.502283 1.482572 0.000000 5 H 2.744845 2.161577 3.421165 4.662056 0.000000 6 H 1.108700 2.193274 3.442081 3.955558 2.453142 7 C 2.529249 1.400052 2.433411 3.787793 1.089453 8 C 3.796189 2.429750 1.404340 2.509737 3.889804 9 H 3.092806 2.935931 2.141494 1.111828 5.010946 10 C 4.300116 2.798618 2.427241 3.788986 3.407761 11 C 3.808509 2.423701 2.806724 4.289047 2.157078 12 H 4.668149 3.418283 2.164695 2.727067 4.978082 13 H 5.389316 3.887935 3.413430 4.663914 4.305954 14 H 4.684737 3.409957 3.895259 5.377545 2.483517 15 O 1.432611 2.387972 2.866734 2.731856 3.840756 16 O 3.429849 4.148904 3.826290 2.607703 6.071515 17 S 2.700098 3.117473 2.765708 1.842897 5.062463 18 H 1.106720 2.181522 2.923837 2.976261 3.424206 19 H 3.946021 3.431435 2.165499 1.105503 5.550193 6 7 8 9 10 6 H 0.000000 7 C 2.686310 0.000000 8 C 4.606379 2.800382 0.000000 9 H 4.194713 4.211133 3.125805 0.000000 10 C 4.853494 2.421088 1.396069 4.340849 0.000000 11 C 4.071786 1.396694 2.423985 4.778406 1.399389 12 H 5.561038 3.888670 1.088303 3.308779 2.155031 13 H 5.923129 3.407470 2.156275 5.202997 1.089319 14 H 4.761421 2.157831 3.409467 5.843433 2.160493 15 O 1.996160 3.530579 4.181851 3.218185 4.918478 16 O 4.273711 5.535094 5.059381 2.617837 6.241073 17 S 3.575666 4.449507 3.964713 2.442548 5.074502 18 H 1.803698 3.224819 4.240688 2.786224 4.852857 19 H 5.012326 4.591713 2.650226 1.754796 4.039744 11 12 13 14 15 11 C 0.000000 12 H 3.408323 0.000000 13 H 2.159776 2.479342 0.000000 14 H 1.088539 4.305271 2.487097 0.000000 15 O 4.659571 4.869946 5.968483 5.585825 0.000000 16 O 6.442117 5.285688 7.187369 7.494544 2.576449 17 S 5.274549 4.291397 6.019281 6.316292 1.682100 18 H 4.446740 5.020438 5.924856 5.326751 2.084917 19 H 4.833692 2.413311 4.726087 5.902909 3.647828 16 17 18 19 16 O 0.000000 17 S 1.463686 0.000000 18 H 3.242409 2.972990 0.000000 19 H 3.082361 2.418218 4.075609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4165030 0.6910272 0.5687815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0637550722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788340074425E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019647 -0.000024899 -0.000115997 2 6 0.000011529 -0.000012054 -0.000047738 3 6 0.000000875 -0.000018575 -0.000103857 4 6 -0.000018665 -0.000092817 -0.000170496 5 1 -0.000005432 -0.000005289 0.000013240 6 1 -0.000001678 -0.000004022 -0.000011963 7 6 -0.000018280 -0.000009688 0.000094425 8 6 0.000055944 0.000018541 -0.000063830 9 1 0.000011198 -0.000023687 -0.000056505 10 6 0.000020723 0.000026859 0.000076825 11 6 0.000022001 0.000022962 0.000156715 12 1 0.000008047 0.000006716 -0.000010894 13 1 -0.000000139 0.000004553 0.000010637 14 1 -0.000014028 -0.000003129 0.000025344 15 8 0.000001931 -0.000090183 -0.000179089 16 8 0.000246067 0.000156678 0.000242354 17 16 -0.000301196 0.000007838 0.000177328 18 1 -0.000003879 0.000001180 -0.000013408 19 1 0.000004628 0.000039017 -0.000023091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301196 RMS 0.000086828 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 = 0.000000037 at pt 23 Maximum DWI gradient std dev = 0.074086830 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 13.99927 # 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 -0.305346 1.642226 0.383945 2 6 0 0.865660 0.713339 0.231305 3 6 0 0.634638 -0.676730 0.240159 4 6 0 -0.731121 -1.197862 0.488310 5 1 0 2.336980 2.282432 0.017653 6 1 0 -0.080633 2.686503 0.086939 7 6 0 2.160109 1.207492 0.029592 8 6 0 1.710416 -1.556162 0.035374 9 1 0 -0.972693 -1.149283 1.572695 10 6 0 2.998509 -1.055496 -0.162045 11 6 0 3.225945 0.325307 -0.160815 12 1 0 1.542281 -2.631408 0.036258 13 1 0 3.829477 -1.742553 -0.317111 14 1 0 4.232061 0.711832 -0.313199 15 8 0 -1.324498 1.259743 -0.547488 16 8 0 -3.155975 -0.241558 0.465465 17 16 0 -2.015788 -0.270187 -0.452264 18 1 0 -0.718149 1.640447 1.410830 19 1 0 -0.834389 -2.267019 0.226503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502460 0.000000 3 C 2.506352 1.409163 0.000000 4 C 2.873722 2.503687 1.482719 0.000000 5 H 2.743342 2.161593 3.421128 4.663391 0.000000 6 H 1.108702 2.193100 3.441863 3.958853 2.452127 7 C 2.528445 1.400170 2.433453 3.788848 1.089460 8 C 3.796642 2.429534 1.404506 2.508911 3.889435 9 H 3.106606 2.940786 2.140670 1.112028 5.014853 10 C 4.300148 2.798669 2.427575 3.788585 3.407591 11 C 3.808025 2.423896 2.807085 4.289496 2.156954 12 H 4.668893 3.418068 2.164754 2.725393 4.977722 13 H 5.389339 3.887979 3.413726 4.663094 4.305824 14 H 4.683985 3.410153 3.895608 5.377967 2.483462 15 O 1.432665 2.387858 2.865053 2.732178 3.843397 16 O 3.417802 4.140073 3.822157 2.606713 6.061651 17 S 2.698551 3.120470 2.769383 1.842723 5.067867 18 H 1.106753 2.181572 2.927423 2.984494 3.418611 19 H 3.948022 3.431140 2.165005 1.105579 5.549658 6 7 8 9 10 6 H 0.000000 7 C 2.685459 0.000000 8 C 4.605510 2.800007 0.000000 9 H 4.209096 4.213075 3.118970 0.000000 10 C 4.852388 2.420899 1.396003 4.334577 0.000000 11 C 4.070637 1.396607 2.423890 4.775775 1.399409 12 H 5.560269 3.888304 1.088312 3.298852 2.154860 13 H 5.921888 3.407309 2.156248 5.194629 1.089312 14 H 4.760123 2.157816 3.409398 5.840360 2.160543 15 O 1.996331 3.532455 4.180880 3.228366 4.919074 16 O 4.263162 5.527249 5.059142 2.610870 6.239706 17 S 3.574574 4.455765 3.971916 2.441580 5.083710 18 H 1.803703 3.221745 4.243596 2.805990 4.853410 19 H 5.012485 4.591081 2.649128 1.755191 4.038547 11 12 13 14 15 11 C 0.000000 12 H 3.408185 0.000000 13 H 2.159797 2.479152 0.000000 14 H 1.088528 4.305147 2.487186 0.000000 15 O 4.661461 4.868289 5.969114 5.588421 0.000000 16 O 6.437582 5.288593 7.187625 7.489883 2.575711 17 S 5.283495 4.298124 6.029365 6.326082 1.681558 18 H 4.444720 5.024712 5.925484 5.323456 2.085091 19 H 4.832854 2.411956 4.724640 5.902012 3.643806 16 17 18 19 16 O 0.000000 17 S 1.463923 0.000000 18 H 3.221592 2.967407 0.000000 19 H 3.090204 2.417389 4.084658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4188012 0.6905152 0.5684559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0669945920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000115 -0.000167 -0.000316 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788736951940E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.80D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015114 -0.000020640 -0.000097290 2 6 0.000013468 -0.000008952 -0.000041476 3 6 -0.000000078 -0.000015936 -0.000085375 4 6 -0.000020526 -0.000080287 -0.000141128 5 1 -0.000005338 -0.000005312 0.000010818 6 1 -0.000001411 -0.000003780 -0.000010175 7 6 -0.000019558 -0.000011352 0.000077193 8 6 0.000049767 0.000018019 -0.000051582 9 1 0.000010968 -0.000019933 -0.000056914 10 6 0.000011789 0.000021336 0.000065940 11 6 0.000014821 0.000017815 0.000130012 12 1 0.000007321 0.000006515 -0.000008857 13 1 -0.000001371 0.000003927 0.000009225 14 1 -0.000014782 -0.000003793 0.000021340 15 8 -0.000004081 -0.000075422 -0.000144743 16 8 0.000230652 0.000126869 0.000181651 17 16 -0.000257833 0.000007429 0.000170447 18 1 -0.000002828 0.000001230 -0.000011477 19 1 0.000004132 0.000042269 -0.000017610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257833 RMS 0.000074049 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090984290 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 14.26870 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001336 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 0.020577 1.771985 0.884930 2 6 0 0.933953 0.819585 0.535327 3 6 0 0.631990 -0.606786 0.667450 4 6 0 -0.573642 -1.047781 1.137375 5 1 0 2.377391 2.266666 -0.230876 6 1 0 0.134017 2.813218 0.607800 7 6 0 2.180402 1.199058 -0.125802 8 6 0 1.614373 -1.555072 0.141613 9 1 0 -1.201864 -0.465592 1.803494 10 6 0 2.766230 -1.139384 -0.433395 11 6 0 3.058410 0.273608 -0.575540 12 1 0 1.385340 -2.614247 0.252821 13 1 0 3.506095 -1.847585 -0.806745 14 1 0 3.995243 0.553383 -1.052254 15 8 0 -1.423836 1.184586 -0.547929 16 8 0 -3.208525 -0.652688 -0.150521 17 16 0 -1.942344 -0.165613 -0.591534 18 1 0 -0.821191 1.595480 1.544464 19 1 0 -0.834429 -2.098144 1.156377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365117 0.000000 3 C 2.465700 1.463957 0.000000 4 C 2.892733 2.474340 1.367061 0.000000 5 H 2.654111 2.182802 3.479962 4.643949 0.000000 6 H 1.083437 2.149355 3.456583 3.960877 2.456588 7 C 2.452482 1.461070 2.507568 3.772090 1.090703 8 C 3.763245 2.501394 1.463156 2.456887 3.914923 9 H 2.710143 2.796719 2.161840 1.085045 4.941149 10 C 4.213391 2.851880 2.459777 3.691945 3.434150 11 C 3.688704 2.458746 2.864896 4.227523 2.134212 12 H 4.636935 3.474875 2.183885 2.659673 5.004142 13 H 5.302065 3.940922 3.460248 4.589504 4.304957 14 H 4.586463 3.458724 3.951562 5.313465 2.495485 15 O 2.117652 2.620274 2.985394 2.923447 3.964939 16 O 4.168729 4.449505 3.926925 2.959288 6.303296 17 S 3.128465 3.242455 2.899460 2.375014 4.970530 18 H 1.083841 2.168156 2.780443 2.685858 3.719307 19 H 3.972735 3.467855 2.147926 1.082420 5.593910 6 7 8 9 10 6 H 0.000000 7 C 2.707652 0.000000 8 C 4.635811 2.824381 0.000000 9 H 3.736958 4.234733 3.446738 0.000000 10 C 4.861656 2.430251 1.352851 4.604719 0.000000 11 C 4.049937 1.352634 2.437955 4.935195 1.449870 12 H 5.581146 3.913664 1.089346 3.703367 2.133769 13 H 5.924098 3.391633 2.136250 5.557709 1.090109 14 H 4.771970 2.137488 3.396976 6.016937 2.181495 15 O 2.532796 3.628902 4.148723 2.881241 4.792766 16 O 4.874438 5.698255 4.915280 2.807110 6.001216 17 S 3.824018 4.367639 3.888230 2.524769 4.810812 18 H 1.809046 3.457817 4.222077 2.111877 4.925546 19 H 5.035902 4.648089 2.705791 1.794156 4.051092 11 12 13 14 15 11 C 0.000000 12 H 3.438757 0.000000 13 H 2.180215 2.491597 0.000000 14 H 1.087744 4.306819 2.462557 0.000000 15 O 4.573966 4.792056 5.793554 5.478975 0.000000 16 O 6.349263 5.011386 6.851608 7.359484 2.592031 17 S 5.020031 4.216897 5.706210 5.998679 1.446993 18 H 4.614441 4.925334 6.009017 5.570184 2.215880 19 H 4.876366 2.451561 4.770407 5.935855 3.745447 16 17 18 19 16 O 0.000000 17 S 1.426517 0.000000 18 H 3.691422 2.986791 0.000000 19 H 3.071425 2.831491 3.713980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9978183 0.6882554 0.5905496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9720784581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= -0.008571 0.007190 0.006260 Rot= 0.999979 0.005746 -0.002464 0.001788 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386413552741E-02 A.U. after 19 cycles NFock= 18 Conv=0.63D-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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.94D-06 Max=9.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.76D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.25D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843486 0.000642673 0.001354398 2 6 0.000531190 -0.000125013 0.000211413 3 6 0.000424229 0.000089288 0.000116639 4 6 0.000526602 -0.000315286 0.001385481 5 1 0.000023499 0.000002613 -0.000010843 6 1 0.000212546 0.000056262 0.000278154 7 6 0.000109219 0.000088689 0.000072186 8 6 -0.000067674 -0.000052509 -0.000009391 9 1 0.000084944 -0.000066066 -0.000020038 10 6 0.000087790 0.000021495 -0.000128489 11 6 0.000093440 -0.000147916 -0.000129526 12 1 0.000000634 -0.000007158 -0.000017168 13 1 -0.000001962 -0.000001112 -0.000016006 14 1 -0.000001052 -0.000012029 -0.000024930 15 8 -0.001218307 0.000239060 -0.001488640 16 8 -0.000161081 -0.000422771 -0.000108886 17 16 -0.001747731 -0.000047024 -0.001561788 18 1 0.000173515 0.000086433 -0.000055988 19 1 0.000086712 -0.000029630 0.000153421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747731 RMS 0.000522914 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 = 0.000008548 at pt 12 Maximum DWI gradient std dev = 0.107806845 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 0.26930 # 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 0.035713 1.777037 0.900097 2 6 0 0.936296 0.822139 0.538876 3 6 0 0.632833 -0.607573 0.670559 4 6 0 -0.563373 -1.050900 1.152247 5 1 0 2.380722 2.266898 -0.231399 6 1 0 0.156488 2.820482 0.635631 7 6 0 2.183546 1.199333 -0.125789 8 6 0 1.615219 -1.555794 0.140530 9 1 0 -1.201430 -0.462979 1.803064 10 6 0 2.766073 -1.140493 -0.434541 11 6 0 3.059052 0.273636 -0.576799 12 1 0 1.385310 -2.614928 0.250969 13 1 0 3.505821 -1.848120 -0.809064 14 1 0 3.995372 0.551897 -1.055560 15 8 0 -1.435746 1.183162 -0.560533 16 8 0 -3.209958 -0.656512 -0.151539 17 16 0 -1.949225 -0.164046 -0.598184 18 1 0 -0.819964 1.598381 1.540031 19 1 0 -0.825337 -2.100745 1.173020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361381 0.000000 3 C 2.468927 1.467483 0.000000 4 C 2.901674 2.476592 1.363624 0.000000 5 H 2.649399 2.183350 3.482991 4.646500 0.000000 6 H 1.083193 2.147286 3.461168 3.971484 2.450595 7 C 2.449360 1.462767 2.510735 3.773922 1.090746 8 C 3.765573 2.504831 1.464628 2.454537 3.916286 9 H 2.713584 2.796349 2.160554 1.084587 4.941971 10 C 4.212850 2.854391 2.460887 3.689328 3.435123 11 C 3.685378 2.460016 2.866875 4.226815 2.133664 12 H 4.640273 3.478209 2.184434 2.656285 5.005572 13 H 5.301381 3.943309 3.461546 4.587008 4.304987 14 H 4.583062 3.460232 3.953546 5.312771 2.495508 15 O 2.156691 2.639247 3.000223 2.947148 3.980985 16 O 4.190761 4.455839 3.930048 2.976543 6.309391 17 S 3.154778 3.254489 2.910918 2.402312 4.979203 18 H 1.083336 2.165482 2.780797 2.689778 3.718773 19 H 3.981593 3.471130 2.146692 1.082234 5.597098 6 7 8 9 10 6 H 0.000000 7 C 2.704967 0.000000 8 C 4.639484 2.825712 0.000000 9 H 3.740047 4.235777 3.448445 0.000000 10 C 4.862564 2.430937 1.351905 4.605104 0.000000 11 C 4.047381 1.351605 2.438448 4.935388 1.451150 12 H 5.585844 3.915063 1.089413 3.705551 2.133164 13 H 5.924611 3.391496 2.135781 5.558780 1.090060 14 H 4.769029 2.136905 3.396781 6.017346 2.181977 15 O 2.578145 3.645345 4.159538 2.889857 4.803180 16 O 4.903272 5.703920 4.916944 2.809290 6.002273 17 S 3.855351 4.377414 3.897168 2.532696 4.818118 18 H 1.806911 3.457639 4.223450 2.112795 4.925447 19 H 5.046904 4.650892 2.705424 1.794625 4.050255 11 12 13 14 15 11 C 0.000000 12 H 3.439537 0.000000 13 H 2.180688 2.491632 0.000000 14 H 1.087813 4.306765 2.461809 0.000000 15 O 4.585926 4.800248 5.802545 5.490045 0.000000 16 O 6.351891 5.011377 6.852296 7.361677 2.588340 17 S 5.027411 4.224572 5.712976 6.004998 1.442238 18 H 4.613316 4.927158 6.009079 5.569532 2.227995 19 H 4.877297 2.449800 4.769843 5.936524 3.763223 16 17 18 19 16 O 0.000000 17 S 1.425294 0.000000 18 H 3.695676 2.992213 0.000000 19 H 3.086532 2.855011 3.717291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9833405 0.6853362 0.5889896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5879206522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000382 0.000092 0.000340 Rot= 1.000000 -0.000051 -0.000036 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.421743081159E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.52D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.07D-07 Max=4.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.03D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.33D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.38D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001739721 0.000798865 0.002066610 2 6 0.000528491 0.000121962 0.000419225 3 6 0.000348172 0.000023172 0.000337906 4 6 0.001156552 -0.000413998 0.002043947 5 1 0.000038703 0.000001904 -0.000008605 6 1 0.000281605 0.000045801 0.000364758 7 6 0.000332982 0.000066963 0.000063149 8 6 0.000022358 -0.000080999 -0.000085290 9 1 0.000064380 -0.000027236 -0.000002541 10 6 0.000040235 -0.000074661 -0.000187864 11 6 0.000117889 -0.000097449 -0.000186118 12 1 -0.000000527 -0.000007814 -0.000022712 13 1 -0.000004443 -0.000005011 -0.000028258 14 1 -0.000000972 -0.000018393 -0.000038333 15 8 -0.002043200 -0.000017451 -0.002281269 16 8 -0.000251366 -0.000708565 -0.000190642 17 16 -0.002620985 0.000344637 -0.002423282 18 1 0.000126926 0.000086108 -0.000062977 19 1 0.000123479 -0.000037833 0.000222294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620985 RMS 0.000813500 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 = 0.000002088 at pt 18 Maximum DWI gradient std dev = 0.040911909 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 0.53864 # 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 0.050455 1.781881 0.915111 2 6 0 0.938973 0.824477 0.542498 3 6 0 0.634010 -0.608107 0.673708 4 6 0 -0.553248 -1.053663 1.167119 5 1 0 2.384249 2.267024 -0.231745 6 1 0 0.179465 2.827377 0.663877 7 6 0 2.186787 1.199532 -0.125560 8 6 0 1.616024 -1.556384 0.139551 9 1 0 -1.200093 -0.460692 1.803862 10 6 0 2.765945 -1.141555 -0.435849 11 6 0 3.059791 0.273502 -0.578130 12 1 0 1.385151 -2.615461 0.249102 13 1 0 3.505327 -1.848767 -0.811736 14 1 0 3.995474 0.550360 -1.059086 15 8 0 -1.447447 1.182130 -0.573101 16 8 0 -3.211508 -0.660686 -0.152597 17 16 0 -1.956364 -0.162543 -0.604961 18 1 0 -0.817750 1.601876 1.536863 19 1 0 -0.815497 -2.103211 1.190693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358281 0.000000 3 C 2.472014 1.470549 0.000000 4 C 2.910030 2.478767 1.360719 0.000000 5 H 2.645229 2.183854 3.485622 4.648943 0.000000 6 H 1.082970 2.145506 3.465437 3.981532 2.444834 7 C 2.446639 1.464243 2.513465 3.775672 1.090782 8 C 3.767826 2.507840 1.465915 2.452420 3.917458 9 H 2.717146 2.796123 2.159378 1.084189 4.942837 10 C 4.212536 2.856618 2.461876 3.687041 3.435951 11 C 3.682537 2.461148 2.868579 4.226264 2.133183 12 H 4.643447 3.481139 2.184943 2.653179 5.006802 13 H 5.300919 3.945422 3.462693 4.584767 4.304989 14 H 4.580095 3.461561 3.955257 5.312226 2.495490 15 O 2.195036 2.658473 3.015284 2.970981 3.996926 16 O 4.212664 4.462663 3.933644 2.993732 6.315873 17 S 3.180994 3.267086 2.922936 2.429629 4.988287 18 H 1.082940 2.163144 2.781486 2.694172 3.717957 19 H 3.989957 3.474144 2.145619 1.082072 5.600059 6 7 8 9 10 6 H 0.000000 7 C 2.702302 0.000000 8 C 4.642843 2.826859 0.000000 9 H 3.743547 4.236740 3.449781 0.000000 10 C 4.863302 2.431541 1.351106 4.605360 0.000000 11 C 4.044891 1.350736 2.438855 4.935539 1.452231 12 H 5.590188 3.916269 1.089471 3.707263 2.132638 13 H 5.924957 3.391388 2.135392 5.559594 1.090012 14 H 4.766061 2.136409 3.396599 6.017692 2.182371 15 O 2.623699 3.661728 4.170394 2.900000 4.813628 16 O 4.932739 5.709880 4.918607 2.813098 6.003450 17 S 3.887330 4.387570 3.906283 2.542296 4.825688 18 H 1.805103 3.457279 4.224967 2.114630 4.925533 19 H 5.057488 4.653423 2.704850 1.794926 4.049339 11 12 13 14 15 11 C 0.000000 12 H 3.440180 0.000000 13 H 2.181077 2.491655 0.000000 14 H 1.087875 4.306688 2.461145 0.000000 15 O 4.597915 4.808464 5.811476 5.500972 0.000000 16 O 6.354761 5.011166 6.852874 7.364031 2.585480 17 S 5.035143 4.232252 5.719806 6.011558 1.438108 18 H 4.612278 4.929202 6.009314 5.568821 2.241574 19 H 4.878048 2.447825 4.769065 5.937035 3.782035 16 17 18 19 16 O 0.000000 17 S 1.424137 0.000000 18 H 3.701829 2.999504 0.000000 19 H 3.102608 2.879608 3.721224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9689103 0.6823386 0.5873926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1982172489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000413 0.000092 0.000379 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469198987287E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.08D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.93D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.96D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107328 0.000855313 0.002412913 2 6 0.000626671 0.000189504 0.000554018 3 6 0.000397178 0.000034367 0.000454600 4 6 0.001449187 -0.000391093 0.002436568 5 1 0.000051397 0.000000220 -0.000003545 6 1 0.000328421 0.000044694 0.000426107 7 6 0.000470084 0.000048573 0.000111120 8 6 0.000057293 -0.000075622 -0.000106642 9 1 0.000072337 -0.000012730 0.000021936 10 6 0.000029991 -0.000111951 -0.000255127 11 6 0.000153894 -0.000113905 -0.000237410 12 1 -0.000003076 -0.000006245 -0.000027143 13 1 -0.000009242 -0.000008840 -0.000040819 14 1 -0.000001235 -0.000022784 -0.000050206 15 8 -0.002426201 0.000012236 -0.002709944 16 8 -0.000336791 -0.000961104 -0.000235892 17 16 -0.003247745 0.000465282 -0.002980098 18 1 0.000129072 0.000088825 -0.000042520 19 1 0.000151439 -0.000034738 0.000272085 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247745 RMS 0.000983298 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 = 0.000001397 at pt 33 Maximum DWI gradient std dev = 0.021982786 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 0.80800 # 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 0.064639 1.786334 0.929834 2 6 0 0.942143 0.826584 0.546304 3 6 0 0.635628 -0.608349 0.676985 4 6 0 -0.543266 -1.055775 1.182061 5 1 0 2.388215 2.267013 -0.231622 6 1 0 0.202484 2.833724 0.692344 7 6 0 2.190280 1.199627 -0.124971 8 6 0 1.616801 -1.556826 0.138674 9 1 0 -1.197666 -0.458304 1.806067 10 6 0 2.765829 -1.142598 -0.437429 11 6 0 3.060678 0.273159 -0.579585 12 1 0 1.384821 -2.615815 0.247199 13 1 0 3.504501 -1.849588 -0.814990 14 1 0 3.995566 0.548721 -1.062946 15 8 0 -1.458935 1.181594 -0.585580 16 8 0 -3.213186 -0.665410 -0.153704 17 16 0 -1.963862 -0.161080 -0.611938 18 1 0 -0.814388 1.605530 1.535313 19 1 0 -0.805127 -2.105172 1.209428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355813 0.000000 3 C 2.474766 1.473113 0.000000 4 C 2.917319 2.480706 1.358338 0.000000 5 H 2.641786 2.184291 3.487812 4.651129 0.000000 6 H 1.082787 2.144069 3.469253 3.990510 2.439732 7 C 2.444419 1.465475 2.515721 3.777227 1.090810 8 C 3.769862 2.510373 1.467000 2.450632 3.918411 9 H 2.720221 2.795841 2.158311 1.083787 4.943488 10 C 4.212419 2.858538 2.462742 3.685159 3.436626 11 C 3.680257 2.462132 2.869999 4.225857 2.132778 12 H 4.646266 3.483611 2.185390 2.650511 5.007802 13 H 5.300660 3.947240 3.463683 4.582878 4.304976 14 H 4.577668 3.462700 3.956686 5.311823 2.495437 15 O 2.232368 2.678128 3.030703 2.994799 4.012977 16 O 4.234294 4.470215 3.937851 3.010835 6.323043 17 S 3.206915 3.280529 2.935766 2.457032 4.998085 18 H 1.082582 2.161087 2.782181 2.698303 3.717026 19 H 3.997310 3.476763 2.144702 1.081921 5.602683 6 7 8 9 10 6 H 0.000000 7 C 2.699928 0.000000 8 C 4.645834 2.827794 0.000000 9 H 3.746765 4.237431 3.450823 0.000000 10 C 4.863976 2.432057 1.350460 4.605521 0.000000 11 C 4.042718 1.350041 2.439163 4.935571 1.453104 12 H 5.594064 3.917254 1.089519 3.708660 2.132198 13 H 5.925267 3.391315 2.135087 5.560215 1.089965 14 H 4.763377 2.136009 3.396431 6.017890 2.182679 15 O 2.668883 3.678213 4.181344 2.911616 4.824152 16 O 4.962513 5.716348 4.920253 2.818851 6.004734 17 S 3.919574 4.398358 3.915696 2.553850 4.833612 18 H 1.803631 3.456780 4.226320 2.116512 4.925634 19 H 5.067085 4.655618 2.704244 1.795059 4.048507 11 12 13 14 15 11 C 0.000000 12 H 3.440674 0.000000 13 H 2.181387 2.491665 0.000000 14 H 1.087929 4.306596 2.460592 0.000000 15 O 4.610010 4.816719 5.820343 5.511805 0.000000 16 O 6.357960 5.010636 6.853240 7.366611 2.583668 17 S 5.043373 4.239991 5.726717 6.018473 1.434719 18 H 4.611306 4.931077 6.009540 5.568075 2.256845 19 H 4.878675 2.445917 4.768279 5.937465 3.801624 16 17 18 19 16 O 0.000000 17 S 1.423074 0.000000 18 H 3.710011 3.008802 0.000000 19 H 3.119262 2.905088 3.724996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9545840 0.6792312 0.5857481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8024944495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522714436016E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.95D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002239868 0.000824862 0.002519650 2 6 0.000702480 0.000220620 0.000641205 3 6 0.000441330 0.000056753 0.000534476 4 6 0.001582623 -0.000302111 0.002592838 5 1 0.000061516 -0.000001734 0.000004341 6 1 0.000341131 0.000033911 0.000444794 7 6 0.000570376 0.000025683 0.000167378 8 6 0.000077003 -0.000057763 -0.000108617 9 1 0.000079259 0.000001292 0.000045264 10 6 0.000015960 -0.000134679 -0.000314617 11 6 0.000182230 -0.000132240 -0.000270204 12 1 -0.000005855 -0.000003662 -0.000028582 13 1 -0.000015035 -0.000012092 -0.000052011 14 1 -0.000001206 -0.000025621 -0.000057602 15 8 -0.002577155 0.000055305 -0.002872516 16 8 -0.000381853 -0.001147800 -0.000266076 17 16 -0.003605628 0.000539599 -0.003261345 18 1 0.000127632 0.000085572 -0.000015821 19 1 0.000165323 -0.000025893 0.000297445 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605628 RMS 0.001061710 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 = 0.000000935 at pt 33 Maximum DWI gradient std dev = 0.015192605 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 1.07738 # 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 0.078339 1.790390 0.944248 2 6 0 0.945784 0.828518 0.550319 3 6 0 0.637653 -0.608326 0.680444 4 6 0 -0.533417 -1.057217 1.196981 5 1 0 2.392672 2.266881 -0.230950 6 1 0 0.225147 2.839422 0.720509 7 6 0 2.194056 1.199627 -0.124028 8 6 0 1.617556 -1.557132 0.137899 9 1 0 -1.194306 -0.455667 1.809450 10 6 0 2.765680 -1.143640 -0.439297 11 6 0 3.061705 0.272633 -0.581148 12 1 0 1.384325 -2.616001 0.245313 13 1 0 3.503303 -1.850581 -0.818869 14 1 0 3.995681 0.546967 -1.067074 15 8 0 -1.470283 1.181429 -0.597944 16 8 0 -3.214941 -0.670663 -0.154874 17 16 0 -1.971688 -0.159620 -0.619073 18 1 0 -0.810015 1.609187 1.535269 19 1 0 -0.794452 -2.106547 1.228867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353824 0.000000 3 C 2.477148 1.475262 0.000000 4 C 2.923523 2.482379 1.356362 0.000000 5 H 2.638990 2.184664 3.489635 4.653022 0.000000 6 H 1.082626 2.142900 3.472569 3.998280 2.435415 7 C 2.442636 1.466510 2.517591 3.778561 1.090831 8 C 3.771643 2.512507 1.467923 2.449133 3.919175 9 H 2.722678 2.795447 2.157320 1.083400 4.943876 10 C 4.212426 2.860204 2.463510 3.683601 3.437179 11 C 3.678436 2.462996 2.871190 4.225535 2.132433 12 H 4.648698 3.485693 2.185776 2.648247 5.008606 13 H 5.300531 3.948816 3.464547 4.581286 4.304956 14 H 4.575705 3.463683 3.957887 5.311504 2.495365 15 O 2.268792 2.698227 3.046456 3.018445 4.029306 16 O 4.255648 4.478445 3.942603 3.027789 6.330898 17 S 3.232511 3.294774 2.949363 2.484423 5.008611 18 H 1.082272 2.159259 2.782774 2.701973 3.716086 19 H 4.003609 3.479002 2.143912 1.081780 5.604971 6 7 8 9 10 6 H 0.000000 7 C 2.697921 0.000000 8 C 4.648432 2.828547 0.000000 9 H 3.749433 4.237845 3.451648 0.000000 10 C 4.864591 2.432499 1.349933 4.605611 0.000000 11 C 4.040889 1.349479 2.439392 4.935485 1.453816 12 H 5.597424 3.918048 1.089559 3.709838 2.131826 13 H 5.925548 3.391268 2.134844 5.560699 1.089921 14 H 4.761064 2.135685 3.396273 6.017942 2.182924 15 O 2.713253 3.694903 4.192366 2.924344 4.834718 16 O 4.992113 5.723302 4.921847 2.826262 6.006033 17 S 3.951559 4.409768 3.925395 2.567039 4.841826 18 H 1.802462 3.456219 4.227448 2.118131 4.925704 19 H 5.075492 4.657499 2.703674 1.795094 4.047778 11 12 13 14 15 11 C 0.000000 12 H 3.441054 0.000000 13 H 2.181640 2.491670 0.000000 14 H 1.087977 4.306496 2.460138 0.000000 15 O 4.622241 4.824971 5.829104 5.522625 0.000000 16 O 6.361431 5.009765 6.853313 7.369382 2.582709 17 S 5.052062 4.247799 5.733655 6.025733 1.431875 18 H 4.610403 4.932679 6.009714 5.567334 2.273659 19 H 4.879201 2.444175 4.767540 5.937833 3.821619 16 17 18 19 16 O 0.000000 17 S 1.422084 0.000000 18 H 3.719942 3.019826 0.000000 19 H 3.136123 2.931091 3.728377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9404503 0.6760301 0.5840650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4040575764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578263902167E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.56D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.94D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002223221 0.000749276 0.002478820 2 6 0.000761828 0.000226517 0.000693885 3 6 0.000482757 0.000084313 0.000587395 4 6 0.001605833 -0.000185117 0.002594048 5 1 0.000069615 -0.000003565 0.000013417 6 1 0.000331965 0.000022220 0.000434497 7 6 0.000640903 0.000004304 0.000223722 8 6 0.000085379 -0.000036149 -0.000097845 9 1 0.000085310 0.000013235 0.000064065 10 6 -0.000001272 -0.000146713 -0.000365784 11 6 0.000203590 -0.000150516 -0.000288280 12 1 -0.000008429 -0.000000913 -0.000027923 13 1 -0.000021201 -0.000014622 -0.000061724 14 1 -0.000000796 -0.000027430 -0.000061328 15 8 -0.002586219 0.000102848 -0.002865253 16 8 -0.000396454 -0.001277190 -0.000285986 17 16 -0.003771126 0.000574984 -0.003350507 18 1 0.000126724 0.000078980 0.000010576 19 1 0.000168371 -0.000014461 0.000304205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003771126 RMS 0.001080098 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 = 0.000000616 at pt 67 Maximum DWI gradient std dev = 0.011810645 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.34677 # 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 0.091606 1.794056 0.958327 2 6 0 0.949894 0.830317 0.554566 3 6 0 0.640073 -0.608059 0.684131 4 6 0 -0.523704 -1.057978 1.211801 5 1 0 2.397681 2.266640 -0.229659 6 1 0 0.247152 2.844442 0.747954 7 6 0 2.198152 1.199542 -0.122727 8 6 0 1.618292 -1.557317 0.137234 9 1 0 -1.190124 -0.452668 1.813835 10 6 0 2.765460 -1.144697 -0.441474 11 6 0 3.062870 0.271938 -0.582810 12 1 0 1.383669 -2.616031 0.243487 13 1 0 3.501688 -1.851743 -0.823426 14 1 0 3.995844 0.545082 -1.071414 15 8 0 -1.481557 1.181562 -0.610163 16 8 0 -3.216734 -0.676433 -0.156123 17 16 0 -1.979818 -0.158143 -0.626333 18 1 0 -0.804721 1.612726 1.536645 19 1 0 -0.783680 -2.107270 1.248691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352211 0.000000 3 C 2.479144 1.477059 0.000000 4 C 2.928644 2.483769 1.354710 0.000000 5 H 2.636783 2.184976 3.491145 4.654609 0.000000 6 H 1.082480 2.141949 3.475374 4.004780 2.431945 7 C 2.441241 1.467379 2.519138 3.779665 1.090845 8 C 3.773150 2.514303 1.468706 2.447893 3.919783 9 H 2.724426 2.794903 2.156385 1.083033 4.943971 10 C 4.212506 2.861653 2.464191 3.682314 3.437637 11 C 3.677004 2.463753 2.872191 4.225260 2.132142 12 H 4.650730 3.487441 2.186104 2.646362 5.009247 13 H 5.300486 3.950185 3.465302 4.579956 4.304935 14 H 4.574152 3.464533 3.958898 5.311233 2.495284 15 O 2.304377 2.718809 3.062557 3.041805 4.046068 16 O 4.276732 4.487334 3.947868 3.044537 6.339459 17 S 3.257764 3.309802 2.963708 2.511714 5.019902 18 H 1.082005 2.157619 2.783181 2.705024 3.715214 19 H 4.008838 3.480877 2.143229 1.081648 5.606930 6 7 8 9 10 6 H 0.000000 7 C 2.696328 0.000000 8 C 4.650644 2.829150 0.000000 9 H 3.751373 4.237981 3.452309 0.000000 10 C 4.865167 2.432878 1.349501 4.605645 0.000000 11 C 4.039428 1.349023 2.439558 4.935273 1.454401 12 H 5.600261 3.918685 1.089593 3.710868 2.131511 13 H 5.925824 3.391242 2.134652 5.561084 1.089878 14 H 4.759187 2.135422 3.396125 6.017843 2.183122 15 O 2.756463 3.711897 4.203466 2.937926 4.845317 16 O 5.021198 5.730741 4.923362 2.835129 6.007274 17 S 3.982911 4.421806 3.935367 2.581624 4.850271 18 H 1.801554 3.455645 4.228300 2.119251 4.925701 19 H 5.082599 4.659090 2.703193 1.795075 4.047171 11 12 13 14 15 11 C 0.000000 12 H 3.441343 0.000000 13 H 2.181851 2.491675 0.000000 14 H 1.088018 4.306397 2.459767 0.000000 15 O 4.634650 4.833213 5.837735 5.533515 0.000000 16 O 6.365132 5.008537 6.853018 7.372323 2.582467 17 S 5.061183 4.255684 5.740561 6.033338 1.429453 18 H 4.609562 4.933933 6.009796 5.566621 2.291898 19 H 4.879649 2.442677 4.766901 5.938157 3.841717 16 17 18 19 16 O 0.000000 17 S 1.421155 0.000000 18 H 3.731423 3.032376 0.000000 19 H 3.152864 2.957289 3.731184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9265624 0.6727471 0.5823475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0049684085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.633298024593E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.03D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.26D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002123809 0.000656040 0.002350116 2 6 0.000803341 0.000220160 0.000722066 3 6 0.000516115 0.000109922 0.000621832 4 6 0.001560470 -0.000064882 0.002494914 5 1 0.000075962 -0.000005118 0.000022542 6 1 0.000309388 0.000012283 0.000405316 7 6 0.000688977 -0.000013642 0.000273728 8 6 0.000087174 -0.000015938 -0.000080320 9 1 0.000089082 0.000023428 0.000077475 10 6 -0.000021766 -0.000152403 -0.000407246 11 6 0.000217767 -0.000165108 -0.000294216 12 1 -0.000010549 0.000001576 -0.000025811 13 1 -0.000027285 -0.000016343 -0.000069754 14 1 -0.000000074 -0.000028502 -0.000062100 15 8 -0.002516423 0.000142047 -0.002752602 16 8 -0.000387770 -0.001355876 -0.000298910 17 16 -0.003795946 0.000584696 -0.003307568 18 1 0.000124529 0.000070289 0.000033687 19 1 0.000163198 -0.000002629 0.000296853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795946 RMS 0.001060042 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= -0.0000118784 Current lowest Hessian eigenvalue = 0.0000445847 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.009930190 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.61616 # 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 0.104490 1.797362 0.972045 2 6 0 0.954471 0.832016 0.559067 3 6 0 0.642877 -0.607569 0.688083 4 6 0 -0.514139 -1.058070 1.226448 5 1 0 2.403289 2.266300 -0.227700 6 1 0 0.268296 2.848812 0.774340 7 6 0 2.202592 1.199382 -0.121067 8 6 0 1.619011 -1.557398 0.136685 9 1 0 -1.185224 -0.449244 1.819067 10 6 0 2.765134 -1.145780 -0.443971 11 6 0 3.064168 0.271086 -0.584554 12 1 0 1.382861 -2.615919 0.241759 13 1 0 3.499619 -1.853068 -0.828703 14 1 0 3.996081 0.543050 -1.075915 15 8 0 -1.492828 1.181938 -0.622211 16 8 0 -3.218533 -0.682700 -0.157462 17 16 0 -1.988222 -0.156645 -0.633686 18 1 0 -0.798597 1.616079 1.539333 19 1 0 -0.772995 -2.107313 1.268591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350893 0.000000 3 C 2.480764 1.478561 0.000000 4 C 2.932732 2.484882 1.353319 0.000000 5 H 2.635103 2.185233 3.492396 4.655896 0.000000 6 H 1.082343 2.141178 3.477690 4.010030 2.429321 7 C 2.440186 1.468110 2.520418 3.780544 1.090854 8 C 3.774390 2.515814 1.469371 2.446883 3.920272 9 H 2.725445 2.794194 2.155492 1.082692 4.943769 10 C 4.212626 2.862912 2.464791 3.681253 3.438022 11 C 3.675897 2.464413 2.873028 4.225004 2.131897 12 H 4.652376 3.488905 2.186378 2.644828 5.009763 13 H 5.300494 3.951375 3.465960 4.578856 4.304919 14 H 4.572956 3.465265 3.959746 5.310983 2.495205 15 O 2.339193 2.739915 3.079033 3.064802 4.063398 16 O 4.297556 4.496860 3.953616 3.061023 6.348734 17 S 3.282675 3.325590 2.978772 2.538816 5.031982 18 H 1.081778 2.156136 2.783359 2.707377 3.714467 19 H 4.013030 3.482416 2.142642 1.081524 5.608579 6 7 8 9 10 6 H 0.000000 7 C 2.695158 0.000000 8 C 4.652497 2.829636 0.000000 9 H 3.752513 4.237852 3.452846 0.000000 10 C 4.865723 2.433209 1.349144 4.605631 0.000000 11 C 4.038337 1.348654 2.439676 4.934937 1.454887 12 H 5.602606 3.919199 1.089621 3.711798 2.131246 13 H 5.926118 3.391235 2.134498 5.561399 1.089836 14 H 4.757769 2.135207 3.395989 6.017598 2.183284 15 O 2.798282 3.729287 4.214668 2.952154 4.855953 16 O 5.049536 5.738655 4.924779 2.845263 6.008395 17 S 4.013375 4.434468 3.945593 2.597387 4.858886 18 H 1.800862 3.455098 4.228854 2.119739 4.925601 19 H 5.088394 4.660419 2.702834 1.795035 4.046699 11 12 13 14 15 11 C 0.000000 12 H 3.441567 0.000000 13 H 2.182030 2.491685 0.000000 14 H 1.088054 4.306305 2.459465 0.000000 15 O 4.647287 4.841462 5.846232 5.544560 0.000000 16 O 6.369023 5.006950 6.852292 7.375411 2.582814 17 S 5.070701 4.263641 5.747372 6.041276 1.427358 18 H 4.608780 4.934802 6.009762 5.565955 2.311430 19 H 4.880036 2.441471 4.766394 5.938453 3.861666 16 17 18 19 16 O 0.000000 17 S 1.420278 0.000000 18 H 3.744275 3.046271 0.000000 19 H 3.169197 2.983377 3.733311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9129528 0.6693941 0.5805979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6066835159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.686269279737E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.78D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.50D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001982789 0.000562617 0.002173642 2 6 0.000827979 0.000208137 0.000732267 3 6 0.000539720 0.000130684 0.000641776 4 6 0.001474048 0.000043754 0.002335437 5 1 0.000080698 -0.000006407 0.000030904 6 1 0.000280235 0.000005426 0.000365757 7 6 0.000719171 -0.000027786 0.000314685 8 6 0.000085199 0.000000784 -0.000059835 9 1 0.000090405 0.000031692 0.000085852 10 6 -0.000043918 -0.000154015 -0.000438262 11 6 0.000225395 -0.000175103 -0.000290698 12 1 -0.000012136 0.000003630 -0.000022823 13 1 -0.000032936 -0.000017254 -0.000075936 14 1 0.000000808 -0.000029016 -0.000060702 15 8 -0.002406645 0.000171068 -0.002578909 16 8 -0.000363319 -0.001391727 -0.000306461 17 16 -0.003720819 0.000574478 -0.003178512 18 1 0.000120860 0.000060989 0.000052050 19 1 0.000152467 0.000008051 0.000279770 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720819 RMS 0.001016377 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 = 0.000000238 at pt 33 Maximum DWI gradient std dev = 0.008577649 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.88556 # 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 0.117041 1.800358 0.985376 2 6 0 0.959506 0.833643 0.563830 3 6 0 0.646053 -0.606876 0.692322 4 6 0 -0.504738 -1.057527 1.240848 5 1 0 2.409532 2.265869 -0.225045 6 1 0 0.288474 2.852603 0.799423 7 6 0 2.207394 1.199156 -0.119052 8 6 0 1.619714 -1.557391 0.136258 9 1 0 -1.179704 -0.445375 1.825005 10 6 0 2.764676 -1.146897 -0.446794 11 6 0 3.065593 0.270088 -0.586367 12 1 0 1.381912 -2.615681 0.240160 13 1 0 3.497069 -1.854547 -0.834720 14 1 0 3.996408 0.540861 -1.080530 15 8 0 -1.504165 1.182520 -0.634059 16 8 0 -3.220311 -0.689435 -0.158900 17 16 0 -1.996863 -0.155129 -0.641102 18 1 0 -0.791725 1.619228 1.543201 19 1 0 -0.762556 -2.106679 1.288287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349809 0.000000 3 C 2.482038 1.479817 0.000000 4 C 2.935878 2.485737 1.352141 0.000000 5 H 2.633882 2.185445 3.493434 4.656905 0.000000 6 H 1.082214 2.140557 3.479559 4.014120 2.427483 7 C 2.439422 1.468725 2.521481 3.781217 1.090858 8 C 3.775382 2.517089 1.469933 2.446075 3.920671 9 H 2.725773 2.793326 2.154632 1.082381 4.943294 10 C 4.212766 2.864008 2.465314 3.680379 3.438353 11 C 3.675060 2.464985 2.873724 4.224753 2.131692 12 H 4.653671 3.490133 2.186604 2.643610 5.010184 13 H 5.300535 3.952409 3.466531 4.577957 4.304912 14 H 4.572066 3.465893 3.960453 5.310740 2.495132 15 O 2.373311 2.761581 3.095911 3.087384 4.081416 16 O 4.318142 4.506991 3.959818 3.077193 6.358720 17 S 3.307257 3.342102 2.994511 2.565637 5.044863 18 H 1.081588 2.154790 2.783296 2.709021 3.713877 19 H 4.016265 3.483652 2.142139 1.081407 5.609945 6 7 8 9 10 6 H 0.000000 7 C 2.694390 0.000000 8 C 4.654034 2.830035 0.000000 9 H 3.752869 4.237484 3.453287 0.000000 10 C 4.866275 2.433504 1.348848 4.605577 0.000000 11 C 4.037597 1.348354 2.439760 4.934486 1.455293 12 H 5.604509 3.919622 1.089644 3.712660 2.131025 13 H 5.926446 3.391245 2.134376 5.561664 1.089796 14 H 4.756800 2.135033 3.395866 6.017219 2.183417 15 O 2.838592 3.747156 4.226006 2.966870 4.866647 16 O 5.077006 5.747029 4.926084 2.856487 6.009344 17 S 4.042812 4.447741 3.956041 2.614130 4.867609 18 H 1.800347 3.454600 4.229118 2.119558 4.925395 19 H 5.092949 4.661518 2.702610 1.794995 4.046363 11 12 13 14 15 11 C 0.000000 12 H 3.441742 0.000000 13 H 2.182183 2.491702 0.000000 14 H 1.088086 4.306224 2.459216 0.000000 15 O 4.660203 4.849746 5.854604 5.555841 0.000000 16 O 6.373068 5.005010 6.851088 7.378622 2.583631 17 S 5.080577 4.271658 5.754025 6.049529 1.425519 18 H 4.608052 4.935288 6.009607 5.565344 2.332112 19 H 4.880376 2.440574 4.766040 5.938729 3.881266 16 17 18 19 16 O 0.000000 17 S 1.419446 0.000000 18 H 3.758337 3.061352 0.000000 19 H 3.184884 3.009087 3.734730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8996384 0.6659834 0.5788170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2101765560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736308860633E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.05D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001826015 0.000478978 0.001976242 2 6 0.000837318 0.000194018 0.000728846 3 6 0.000552963 0.000145839 0.000649142 4 6 0.001365378 0.000133212 0.002144192 5 1 0.000083923 -0.000007512 0.000038006 6 1 0.000249382 0.000001670 0.000322267 7 6 0.000734817 -0.000038639 0.000345780 8 6 0.000081156 0.000013673 -0.000039116 9 1 0.000089566 0.000037854 0.000090022 10 6 -0.000065759 -0.000152800 -0.000458380 11 6 0.000227476 -0.000180673 -0.000280191 12 1 -0.000013211 0.000005227 -0.000019435 13 1 -0.000037894 -0.000017432 -0.000080138 14 1 0.000001708 -0.000029086 -0.000057854 15 8 -0.002280557 0.000191166 -0.002374339 16 8 -0.000329391 -0.001392814 -0.000309499 17 16 -0.003577377 0.000548303 -0.002997557 18 1 0.000115963 0.000052297 0.000065230 19 1 0.000138526 0.000016716 0.000256782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577377 RMS 0.000959267 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.007544019 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 2.15495 # 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 0.129312 1.803105 0.998298 2 6 0 0.964982 0.835221 0.568859 3 6 0 0.649578 -0.605998 0.696854 4 6 0 -0.495521 -1.056399 1.254939 5 1 0 2.416427 2.265351 -0.221687 6 1 0 0.307678 2.855911 0.823058 7 6 0 2.212565 1.198869 -0.116687 8 6 0 1.620403 -1.557309 0.135957 9 1 0 -1.173657 -0.441078 1.831526 10 6 0 2.764067 -1.148051 -0.449933 11 6 0 3.067139 0.268951 -0.588232 12 1 0 1.380831 -2.615332 0.238714 13 1 0 3.494026 -1.856170 -0.841469 14 1 0 3.996837 0.538508 -1.085217 15 8 0 -1.515638 1.183284 -0.645680 16 8 0 -3.222043 -0.696600 -0.160439 17 16 0 -2.005703 -0.153608 -0.648553 18 1 0 -0.784190 1.622199 1.548096 19 1 0 -0.752486 -2.105400 1.307541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348912 0.000000 3 C 2.483007 1.480870 0.000000 4 C 2.938204 2.486363 1.351137 0.000000 5 H 2.633046 2.185618 3.494298 4.657670 0.000000 6 H 1.082092 2.140059 3.481040 4.017190 2.426329 7 C 2.438900 1.469243 2.522365 3.781709 1.090857 8 C 3.776157 2.518169 1.470407 2.445438 3.921006 9 H 2.725501 2.792320 2.153803 1.082100 4.942585 10 C 4.212912 2.864963 2.465767 3.679661 3.438643 11 C 3.674443 2.465478 2.874297 4.224497 2.131524 12 H 4.654659 3.491166 2.186788 2.642666 5.010538 13 H 5.300598 3.953311 3.467023 4.577231 4.304914 14 H 4.571432 3.466431 3.961037 5.310493 2.495068 15 O 2.406804 2.783834 3.113212 3.109529 4.100217 16 O 4.338523 4.517691 3.966435 3.093003 6.369400 17 S 3.331537 3.359293 3.010863 2.592096 5.058539 18 H 1.081430 2.153565 2.783014 2.710010 3.713452 19 H 4.018658 3.484624 2.141712 1.081297 5.611062 6 7 8 9 10 6 H 0.000000 7 C 2.693975 0.000000 8 C 4.655304 2.830371 0.000000 9 H 3.752532 4.236917 3.453650 0.000000 10 C 4.866833 2.433771 1.348602 4.605490 0.000000 11 C 4.037168 1.348109 2.439819 4.933936 1.455635 12 H 5.606033 3.919977 1.089664 3.713467 2.130842 13 H 5.926818 3.391270 2.134278 5.561893 1.089758 14 H 4.756234 2.134889 3.395755 6.016726 2.183527 15 O 2.877387 3.765578 4.237518 2.981955 4.877430 16 O 5.103580 5.755839 4.927266 2.868641 6.010085 17 S 4.071189 4.461598 3.966671 2.631679 4.876379 18 H 1.799973 3.454164 4.229122 2.118757 4.925092 19 H 5.096399 4.662419 2.702520 1.794969 4.046156 11 12 13 14 15 11 C 0.000000 12 H 3.441883 0.000000 13 H 2.182316 2.491729 0.000000 14 H 1.088115 4.306157 2.459007 0.000000 15 O 4.673452 4.858103 5.862879 5.567433 0.000000 16 O 6.377233 5.002729 6.849378 7.381933 2.584810 17 S 5.090768 4.279712 5.760464 6.058068 1.423887 18 H 4.607376 4.935429 6.009343 5.564795 2.353788 19 H 4.880680 2.439972 4.765839 5.938991 3.900375 16 17 18 19 16 O 0.000000 17 S 1.418654 0.000000 18 H 3.773466 3.077475 0.000000 19 H 3.199749 3.034197 3.735488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8866254 0.6625272 0.5770049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8160593871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783001553782E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001669257 0.000409632 0.001775703 2 6 0.000833304 0.000179699 0.000714795 3 6 0.000555944 0.000155751 0.000644993 4 6 0.001247342 0.000201043 0.001941185 5 1 0.000085748 -0.000008524 0.000043590 6 1 0.000219928 0.000000366 0.000279298 7 6 0.000738536 -0.000046967 0.000367168 8 6 0.000075893 0.000023229 -0.000020142 9 1 0.000086966 0.000041923 0.000090956 10 6 -0.000085484 -0.000149541 -0.000467631 11 6 0.000225235 -0.000182430 -0.000264741 12 1 -0.000013861 0.000006421 -0.000016022 13 1 -0.000041958 -0.000016993 -0.000082275 14 1 0.000002526 -0.000028800 -0.000054123 15 8 -0.002151889 0.000204306 -0.002159122 16 8 -0.000290777 -0.001366966 -0.000308608 17 16 -0.003390233 0.000509822 -0.002789535 18 1 0.000110275 0.000044956 0.000073526 19 1 0.000123250 0.000023071 0.000230984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390233 RMS 0.000895634 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 = 0.000000059 at pt 33 Maximum DWI gradient std dev = 0.006735412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 2.42435 # 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 0.141360 1.805673 1.010799 2 6 0 0.970877 0.836767 0.574144 3 6 0 0.653422 -0.604953 0.701663 4 6 0 -0.486507 -1.054750 1.268666 5 1 0 2.423978 2.264747 -0.217640 6 1 0 0.325974 2.858842 0.845190 7 6 0 2.218104 1.198524 -0.113984 8 6 0 1.621073 -1.557162 0.135780 9 1 0 -1.167172 -0.436399 1.838524 10 6 0 2.763299 -1.149245 -0.453365 11 6 0 3.068800 0.267684 -0.590130 12 1 0 1.379624 -2.614881 0.237433 13 1 0 3.490496 -1.857924 -0.848905 14 1 0 3.997375 0.535989 -1.089940 15 8 0 -1.527313 1.184214 -0.657049 16 8 0 -3.223712 -0.704153 -0.162080 17 16 0 -2.014699 -0.152103 -0.656016 18 1 0 -0.776070 1.625053 1.553857 19 1 0 -0.742869 -2.103536 1.326164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348163 0.000000 3 C 2.483725 1.481754 0.000000 4 C 2.939852 2.486798 1.350277 0.000000 5 H 2.632520 2.185761 3.495020 4.658228 0.000000 6 H 1.081977 2.139662 3.482197 4.019410 2.425733 7 C 2.438572 1.469682 2.523101 3.782048 1.090853 8 C 3.776753 2.519090 1.470807 2.444942 3.921294 9 H 2.724751 2.791211 2.153004 1.081850 4.941696 10 C 4.213061 2.865798 2.466156 3.679071 3.438902 11 C 3.674002 2.465901 2.874765 4.224235 2.131385 12 H 4.655394 3.492038 2.186937 2.641950 5.010843 13 H 5.300676 3.954101 3.467447 4.576653 4.304925 14 H 4.571002 3.466891 3.961516 5.310242 2.495013 15 O 2.439753 2.806690 3.130946 3.131232 4.119871 16 O 4.358735 4.528910 3.973419 3.108415 6.380741 17 S 3.355555 3.377102 3.027745 2.618119 5.072987 18 H 1.081301 2.152453 2.782554 2.710447 3.713182 19 H 4.020351 3.485375 2.141350 1.081194 5.611965 6 7 8 9 10 6 H 0.000000 7 C 2.693850 0.000000 8 C 4.656354 2.830659 0.000000 9 H 3.751641 4.236196 3.453947 0.000000 10 C 4.867398 2.434017 1.348395 4.605378 0.000000 11 C 4.036996 1.347910 2.439861 4.933310 1.455927 12 H 5.607245 3.920281 1.089680 3.714222 2.130692 13 H 5.927230 3.391308 2.134200 5.562093 1.089722 14 H 4.756003 2.134771 3.395656 6.016144 2.183617 15 O 2.914751 3.784610 4.249241 2.997328 4.888340 16 O 5.129307 5.765054 4.928314 2.881573 6.010595 17 S 4.098556 4.476004 3.977433 2.649879 4.885144 18 H 1.799707 3.453794 4.228915 2.117447 4.924713 19 H 5.098917 4.663152 2.702547 1.794962 4.046061 11 12 13 14 15 11 C 0.000000 12 H 3.442000 0.000000 13 H 2.182431 2.491766 0.000000 14 H 1.088140 4.306103 2.458830 0.000000 15 O 4.687084 4.866570 5.871101 5.579406 0.000000 16 O 6.381488 5.000119 6.847153 7.385321 2.586251 17 S 5.101228 4.287769 5.766647 6.066861 1.422424 18 H 4.606750 4.935284 6.008992 5.564306 2.376302 19 H 4.880951 2.439628 4.765777 5.939239 3.918901 16 17 18 19 16 O 0.000000 17 S 1.417901 0.000000 18 H 3.789537 3.094515 0.000000 19 H 3.213677 3.058542 3.735682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8739132 0.6590374 0.5751614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4246873677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826226123070E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.23D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001521503 0.000355249 0.001583443 2 6 0.000818111 0.000166159 0.000692329 3 6 0.000549347 0.000161276 0.000630388 4 6 0.001128538 0.000248231 0.001739912 5 1 0.000086300 -0.000009501 0.000047573 6 1 0.000193527 0.000000661 0.000239575 7 6 0.000732549 -0.000053459 0.000379421 8 6 0.000069745 0.000030211 -0.000004297 9 1 0.000083131 0.000044089 0.000089551 10 6 -0.000101772 -0.000144788 -0.000466500 11 6 0.000219960 -0.000181144 -0.000245918 12 1 -0.000014206 0.000007292 -0.000012874 13 1 -0.000045002 -0.000016081 -0.000082386 14 1 0.000003228 -0.000028236 -0.000049912 15 8 -0.002027935 0.000212253 -0.001946467 16 8 -0.000250880 -0.001321479 -0.000304288 17 16 -0.003178381 0.000462791 -0.002571922 18 1 0.000104235 0.000039251 0.000077692 19 1 0.000108003 0.000027227 0.000204680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178381 RMS 0.000830118 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 = 0.000000015 at pt 24 Maximum DWI gradient std dev = 0.006115534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 2.69375 # 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 0.153243 1.808131 1.022879 2 6 0 0.977156 0.838298 0.579664 3 6 0 0.657547 -0.603753 0.706718 4 6 0 -0.477709 -1.052647 1.281991 5 1 0 2.432171 2.264055 -0.212943 6 1 0 0.343482 2.861502 0.865847 7 6 0 2.224001 1.198123 -0.110964 8 6 0 1.621718 -1.556957 0.135717 9 1 0 -1.160328 -0.431397 1.845907 10 6 0 2.762373 -1.150478 -0.457055 11 6 0 3.070572 0.266295 -0.592040 12 1 0 1.378293 -2.614339 0.236312 13 1 0 3.486507 -1.859797 -0.856950 14 1 0 3.998029 0.533304 -1.094664 15 8 0 -1.539249 1.185300 -0.668145 16 8 0 -3.225301 -0.712048 -0.163818 17 16 0 -2.023811 -0.150632 -0.663469 18 1 0 -0.767431 1.627869 1.560329 19 1 0 -0.733754 -2.101153 1.344020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347535 0.000000 3 C 2.484243 1.482499 0.000000 4 C 2.940968 2.487080 1.349537 0.000000 5 H 2.632231 2.185881 3.495625 4.658620 0.000000 6 H 1.081869 2.139346 3.483095 4.020957 2.425562 7 C 2.438391 1.470055 2.523715 3.782265 1.090846 8 C 3.777207 2.519879 1.471144 2.444559 3.921547 9 H 2.723661 2.790042 2.152237 1.081629 4.940685 10 C 4.213209 2.866533 2.466489 3.678584 3.439136 11 C 3.673695 2.466266 2.875143 4.223968 2.131271 12 H 4.655930 3.492778 2.187056 2.641415 5.011109 13 H 5.300765 3.954796 3.467812 4.576196 4.304942 14 H 4.570729 3.467286 3.961906 5.309987 2.494964 15 O 2.472248 2.830147 3.149106 3.152507 4.140422 16 O 4.378825 4.540593 3.980712 3.123401 6.392698 17 S 3.379361 3.395462 3.045063 2.643648 5.088168 18 H 1.081197 2.151445 2.781969 2.710457 3.713042 19 H 4.021492 3.485947 2.141046 1.081098 5.612688 6 7 8 9 10 6 H 0.000000 7 C 2.693945 0.000000 8 C 4.657226 2.830911 0.000000 9 H 3.750353 4.235370 3.454188 0.000000 10 C 4.867965 2.434245 1.348220 4.605246 0.000000 11 C 4.037022 1.347746 2.439889 4.932634 1.456178 12 H 5.608207 3.920547 1.089694 3.714920 2.130569 13 H 5.927672 3.391356 2.134136 5.562269 1.089688 14 H 4.756030 2.134673 3.395568 6.015501 2.183692 15 O 2.950841 3.804295 4.261206 3.012929 4.899425 16 O 5.154288 5.774637 4.929217 2.895146 6.010861 17 S 4.125025 4.490913 3.988273 2.668594 4.893858 18 H 1.799524 3.453486 4.228554 2.115774 4.924283 19 H 5.100690 4.663745 2.702665 1.794977 4.046055 11 12 13 14 15 11 C 0.000000 12 H 3.442097 0.000000 13 H 2.182533 2.491810 0.000000 14 H 1.088164 4.306062 2.458678 0.000000 15 O 4.701150 4.875177 5.879327 5.591822 0.000000 16 O 6.385809 4.997189 6.844423 7.388767 2.587865 17 S 5.111914 4.295785 5.772545 6.075875 1.421103 18 H 4.606175 4.934925 6.008581 5.563873 2.399514 19 H 4.881193 2.439492 4.765829 5.939472 3.936801 16 17 18 19 16 O 0.000000 17 S 1.417187 0.000000 18 H 3.806445 3.112367 0.000000 19 H 3.226607 3.082011 3.735443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8614976 0.6555252 0.5732864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0362432865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000477 0.000100 0.000470 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866044554101E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001387157 0.000314144 0.001406263 2 6 0.000794053 0.000153842 0.000663284 3 6 0.000534406 0.000163377 0.000606717 4 6 0.001014480 0.000277761 0.001548925 5 1 0.000085723 -0.000010464 0.000049981 6 1 0.000170797 0.000001780 0.000204477 7 6 0.000718758 -0.000058582 0.000383297 8 6 0.000062767 0.000035320 0.000007594 9 1 0.000078537 0.000044685 0.000086583 10 6 -0.000113852 -0.000138964 -0.000455987 11 6 0.000212896 -0.000177599 -0.000224861 12 1 -0.000014376 0.000007920 -0.000010200 13 1 -0.000046976 -0.000014854 -0.000080640 14 1 0.000003830 -0.000027472 -0.000045480 15 8 -0.001911947 0.000216324 -0.001744588 16 8 -0.000211913 -0.001262833 -0.000297055 17 16 -0.002956201 0.000410965 -0.002356455 18 1 0.000098195 0.000035101 0.000078704 19 1 0.000093666 0.000029547 0.000179441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956201 RMS 0.000765743 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005670283 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 2.96316 # 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 0.165020 1.810543 1.034554 2 6 0 0.983784 0.839823 0.585387 3 6 0 0.661904 -0.602412 0.711973 4 6 0 -0.469139 -1.050158 1.294886 5 1 0 2.440974 2.263271 -0.207657 6 1 0 0.360353 2.863983 0.885114 7 6 0 2.230238 1.197664 -0.107654 8 6 0 1.622327 -1.556698 0.135749 9 1 0 -1.153196 -0.426135 1.853601 10 6 0 2.761298 -1.151747 -0.460954 11 6 0 3.072454 0.264791 -0.593940 12 1 0 1.376834 -2.613710 0.235332 13 1 0 3.482100 -1.861777 -0.865494 14 1 0 3.998809 0.530454 -1.099350 15 8 0 -1.551497 1.186534 -0.678953 16 8 0 -3.226799 -0.720242 -0.165646 17 16 0 -2.032999 -0.149215 -0.670894 18 1 0 -0.758330 1.630729 1.567377 19 1 0 -0.725163 -2.098327 1.361029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347004 0.000000 3 C 2.484613 1.483130 0.000000 4 C 2.941690 2.487248 1.348897 0.000000 5 H 2.632113 2.185983 3.496133 4.658884 0.000000 6 H 1.081769 2.139094 3.483792 4.021998 2.425693 7 C 2.438316 1.470375 2.524229 3.782388 1.090838 8 C 3.777552 2.520561 1.471430 2.444260 3.921769 9 H 2.722362 2.788853 2.151506 1.081435 4.939610 10 C 4.213356 2.867184 2.466775 3.678181 3.439348 11 C 3.673489 2.466581 2.875448 4.223699 2.131174 12 H 4.656314 3.493411 2.187151 2.641015 5.011345 13 H 5.300862 3.955412 3.468127 4.575834 4.304964 14 H 4.570570 3.467625 3.962223 5.309732 2.494919 15 O 2.504381 2.854192 3.167672 3.173379 4.161887 16 O 4.398839 4.552676 3.988247 3.137943 6.405214 17 S 3.403011 3.414296 3.062713 2.668642 5.104028 18 H 1.081114 2.150533 2.781313 2.710173 3.713003 19 H 4.022222 3.486380 2.140792 1.081009 5.613263 6 7 8 9 10 6 H 0.000000 7 C 2.694193 0.000000 8 C 4.657955 2.831132 0.000000 9 H 3.748823 4.234486 3.454376 0.000000 10 C 4.868524 2.434457 1.348071 4.605100 0.000000 11 C 4.037189 1.347611 2.439905 4.931932 1.456394 12 H 5.608972 3.920780 1.089706 3.715552 2.130468 13 H 5.928131 3.391410 2.134085 5.562420 1.089656 14 H 4.756240 2.134590 3.395488 6.014826 2.183754 15 O 2.985852 3.824660 4.273431 3.028725 4.910732 16 O 5.178651 5.784546 4.929961 2.909241 6.010883 17 S 4.150741 4.506274 3.999135 2.687715 4.902492 18 H 1.799402 3.453231 4.228093 2.113891 4.923828 19 H 5.101897 4.664223 2.702846 1.795011 4.046114 11 12 13 14 15 11 C 0.000000 12 H 3.442178 0.000000 13 H 2.182623 2.491860 0.000000 14 H 1.088186 4.306031 2.458545 0.000000 15 O 4.715693 4.883942 5.887622 5.604736 0.000000 16 O 6.390173 4.993940 6.841214 7.392256 2.589578 17 S 5.122789 4.303712 5.778153 6.085082 1.419906 18 H 4.605647 4.934423 6.008136 5.563488 2.423308 19 H 4.881406 2.439508 4.765964 5.939685 3.954069 16 17 18 19 16 O 0.000000 17 S 1.416512 0.000000 18 H 3.824104 3.130948 0.000000 19 H 3.238524 3.104542 3.734908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493730 0.6520006 0.5713798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6508091730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.902625912181E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001267635 0.000283520 0.001247597 2 6 0.000763407 0.000142878 0.000629312 3 6 0.000512757 0.000162939 0.000575774 4 6 0.000908411 0.000293454 0.001373090 5 1 0.000084168 -0.000011396 0.000050920 6 1 0.000151692 0.000003155 0.000174440 7 6 0.000698803 -0.000062594 0.000379697 8 6 0.000054957 0.000039068 0.000015263 9 1 0.000073588 0.000044111 0.000082664 10 6 -0.000121480 -0.000132430 -0.000437550 11 6 0.000205108 -0.000172507 -0.000202398 12 1 -0.000014485 0.000008377 -0.000008124 13 1 -0.000047898 -0.000013462 -0.000077326 14 1 0.000004379 -0.000026576 -0.000040980 15 8 -0.001804805 0.000217413 -0.001558159 16 8 -0.000175122 -0.001196457 -0.000287473 17 16 -0.002734228 0.000357814 -0.002150516 18 1 0.000092405 0.000032206 0.000077557 19 1 0.000080709 0.000030487 0.000156212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734228 RMS 0.000704379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 69 Maximum DWI gradient std dev = 0.005388372 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 3.23257 # 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 0.176746 1.812958 1.045853 2 6 0 0.990720 0.841354 0.591277 3 6 0 0.666446 -0.600940 0.717371 4 6 0 -0.460800 -1.047343 1.307339 5 1 0 2.450341 2.262391 -0.201863 6 1 0 0.376741 2.866359 0.903121 7 6 0 2.236790 1.197148 -0.104094 8 6 0 1.622887 -1.556387 0.135852 9 1 0 -1.145833 -0.420670 1.861547 10 6 0 2.760094 -1.153052 -0.465005 11 6 0 3.074449 0.263177 -0.595803 12 1 0 1.375232 -2.612999 0.234457 13 1 0 3.477332 -1.863852 -0.874412 14 1 0 3.999725 0.527443 -1.103957 15 8 0 -1.564097 1.187910 -0.689466 16 8 0 -3.228193 -0.728696 -0.167554 17 16 0 -2.042229 -0.147869 -0.678278 18 1 0 -0.748805 1.633702 1.574895 19 1 0 -0.717092 -2.095124 1.377153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346553 0.000000 3 C 2.484877 1.483666 0.000000 4 C 2.942136 2.487334 1.348340 0.000000 5 H 2.632113 2.186072 3.496561 4.659053 0.000000 6 H 1.081676 2.138893 3.484336 4.022677 2.426023 7 C 2.438314 1.470653 2.524659 3.782442 1.090828 8 C 3.777818 2.521153 1.471673 2.444025 3.921964 9 H 2.720969 2.787678 2.150812 1.081266 4.938517 10 C 4.213501 2.867764 2.467022 3.677843 3.439540 11 C 3.673355 2.466855 2.875691 4.223434 2.131093 12 H 4.656589 3.493955 2.187227 2.640713 5.011553 13 H 5.300964 3.955961 3.468400 4.575545 4.304987 14 H 4.570492 3.467921 3.962478 5.309481 2.494877 15 O 2.536248 2.878800 3.186613 3.193878 4.184253 16 O 4.418820 4.565096 3.995952 3.152033 6.418218 17 S 3.426562 3.433528 3.080590 2.693074 5.120499 18 H 1.081047 2.149713 2.780631 2.709711 3.713038 19 H 4.022663 3.486707 2.140578 1.080928 5.613721 6 7 8 9 10 6 H 0.000000 7 C 2.694537 0.000000 8 C 4.658569 2.831326 0.000000 9 H 3.747182 4.233582 3.454517 0.000000 10 C 4.869066 2.434655 1.347942 4.604942 0.000000 11 C 4.037445 1.347499 2.439911 4.931227 1.456582 12 H 5.609586 3.920984 1.089717 3.716113 2.130384 13 H 5.928591 3.391469 2.134042 5.562545 1.089625 14 H 4.756565 2.134520 3.395414 6.014142 2.183806 15 O 3.019996 3.845710 4.285929 3.044691 4.922307 16 O 5.202530 5.794734 4.930528 2.923757 6.010668 17 S 4.175861 4.522031 4.009963 2.707150 4.911027 18 H 1.799326 3.453021 4.227580 2.111930 4.923368 19 H 5.102695 4.664608 2.703066 1.795063 4.046216 11 12 13 14 15 11 C 0.000000 12 H 3.442246 0.000000 13 H 2.182703 2.491914 0.000000 14 H 1.088207 4.306007 2.458430 0.000000 15 O 4.730752 4.892872 5.896055 5.618197 0.000000 16 O 6.394568 4.990364 6.837565 7.395778 2.591329 17 S 5.133825 4.311495 5.783479 6.094462 1.418817 18 H 4.605164 4.933839 6.007680 5.563146 2.447604 19 H 4.881590 2.439624 4.766154 5.939876 3.970724 16 17 18 19 16 O 0.000000 17 S 1.415877 0.000000 18 H 3.842450 3.150196 0.000000 19 H 3.249442 3.126114 3.734200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8375342 0.6484721 0.5694420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2684251201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000068 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936195422167E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.31D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001162582 0.000260377 0.001108483 2 6 0.000728262 0.000133239 0.000592013 3 6 0.000486222 0.000160662 0.000539592 4 6 0.000811929 0.000299095 0.001214654 5 1 0.000081793 -0.000012256 0.000050559 6 1 0.000135810 0.000004429 0.000149289 7 6 0.000674082 -0.000065608 0.000369672 8 6 0.000046361 0.000041802 0.000018936 9 1 0.000068603 0.000042749 0.000078228 10 6 -0.000124840 -0.000125493 -0.000412957 11 6 0.000197384 -0.000166479 -0.000179211 12 1 -0.000014607 0.000008713 -0.000006677 13 1 -0.000047844 -0.000012034 -0.000072811 14 1 0.000004927 -0.000025608 -0.000036513 15 8 -0.001706107 0.000216198 -0.001389380 16 8 -0.000141125 -0.001126662 -0.000276101 17 16 -0.002519752 0.000306196 -0.001958336 18 1 0.000087008 0.000030193 0.000075106 19 1 0.000069312 0.000030488 0.000135456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519752 RMS 0.000647085 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005251091 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 3.50198 # 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 0.188472 1.815416 1.056815 2 6 0 0.997923 0.842897 0.597289 3 6 0 0.671125 -0.599346 0.722855 4 6 0 -0.452693 -1.044250 1.319351 5 1 0 2.460214 2.261413 -0.195662 6 1 0 0.392790 2.868687 0.920021 7 6 0 2.243626 1.196574 -0.100328 8 6 0 1.623382 -1.556026 0.135998 9 1 0 -1.138284 -0.415048 1.869700 10 6 0 2.758782 -1.154388 -0.469147 11 6 0 3.076560 0.261460 -0.597602 12 1 0 1.373468 -2.612206 0.233639 13 1 0 3.472269 -1.866014 -0.883566 14 1 0 4.000795 0.524275 -1.108438 15 8 0 -1.577077 1.189424 -0.699684 16 8 0 -3.229473 -0.737373 -0.169532 17 16 0 -2.051475 -0.146606 -0.685612 18 1 0 -0.738882 1.636840 1.582813 19 1 0 -0.709527 -2.091602 1.392394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346168 0.000000 3 C 2.485066 1.484125 0.000000 4 C 2.942398 2.487364 1.347855 0.000000 5 H 2.632189 2.186151 3.496921 4.659152 0.000000 6 H 1.081591 2.138730 3.484766 4.023106 2.426473 7 C 2.438361 1.470896 2.525019 3.782448 1.090817 8 C 3.778027 2.521670 1.471881 2.443834 3.922134 9 H 2.719565 2.786546 2.150158 1.081118 4.937444 10 C 4.213643 2.868285 2.467236 3.677557 3.439714 11 C 3.673272 2.467097 2.875885 4.223176 2.131021 12 H 4.656787 3.494426 2.187287 2.640477 5.011734 13 H 5.301068 3.956453 3.468638 4.575310 4.305011 14 H 4.570467 3.468179 3.962684 5.309235 2.494835 15 O 2.567941 2.903936 3.205889 3.214038 4.207483 16 O 4.438807 4.577788 4.003757 3.165668 6.431636 17 S 3.450065 3.453083 3.098597 2.716937 5.137504 18 H 1.080995 2.148975 2.779959 2.709162 3.713123 19 H 4.022910 3.486956 2.140400 1.080854 5.614083 6 7 8 9 10 6 H 0.000000 7 C 2.694934 0.000000 8 C 4.659092 2.831495 0.000000 9 H 3.745530 4.232689 3.454614 0.000000 10 C 4.869583 2.434838 1.347831 4.604776 0.000000 11 C 4.037751 1.347404 2.439908 4.930533 1.456746 12 H 5.610084 3.921162 1.089728 3.716598 2.130314 13 H 5.929040 3.391529 2.134008 5.562642 1.089596 14 H 4.756954 2.134459 3.395345 6.013466 2.183850 15 O 3.053481 3.867435 4.298697 3.060818 4.934195 16 O 5.226049 5.805149 4.930897 2.938611 6.010230 17 S 4.200534 4.538126 4.020706 2.726830 4.919457 18 H 1.799284 3.452847 4.227051 2.109993 4.922921 19 H 5.103206 4.664916 2.703301 1.795129 4.046341 11 12 13 14 15 11 C 0.000000 12 H 3.442302 0.000000 13 H 2.182775 2.491970 0.000000 14 H 1.088226 4.305988 2.458330 0.000000 15 O 4.746355 4.901959 5.904694 5.632243 0.000000 16 O 6.398982 4.986443 6.833522 7.399330 2.593071 17 S 5.144999 4.319079 5.788549 6.104002 1.417825 18 H 4.604724 4.933223 6.007230 5.562839 2.472356 19 H 4.881746 2.439798 4.766373 5.940043 3.986799 16 17 18 19 16 O 0.000000 17 S 1.415282 0.000000 18 H 3.861430 3.170068 0.000000 19 H 3.259398 3.146736 3.733417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8259767 0.6449471 0.5674741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8891271389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967001476516E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001070653 0.000242137 0.000988322 2 6 0.000690428 0.000124769 0.000552874 3 6 0.000456589 0.000157086 0.000500262 4 6 0.000725526 0.000297882 0.001074010 5 1 0.000078760 -0.000012994 0.000049107 6 1 0.000122629 0.000005425 0.000128532 7 6 0.000645814 -0.000067675 0.000354437 8 6 0.000037172 0.000043725 0.000019245 9 1 0.000063787 0.000040927 0.000073625 10 6 -0.000124413 -0.000118402 -0.000384080 11 6 0.000190194 -0.000160006 -0.000155948 12 1 -0.000014780 0.000008970 -0.000005817 13 1 -0.000046947 -0.000010665 -0.000067496 14 1 0.000005498 -0.000024613 -0.000032166 15 8 -0.001614957 0.000213103 -0.001238764 16 8 -0.000110032 -0.001056568 -0.000263519 17 16 -0.002317449 0.000258270 -0.001781926 18 1 0.000082072 0.000028718 0.000072008 19 1 0.000059458 0.000029911 0.000117294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317449 RMS 0.000594352 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005235597 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 3.77140 # 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 0.200239 1.817938 1.067487 2 6 0 1.005354 0.844455 0.603380 3 6 0 0.675894 -0.597638 0.728368 4 6 0 -0.444813 -1.040921 1.330928 5 1 0 2.470523 2.260337 -0.189163 6 1 0 0.408624 2.871004 0.935972 7 6 0 2.250712 1.195942 -0.096408 8 6 0 1.623797 -1.555616 0.136155 9 1 0 -1.130583 -0.409300 1.878027 10 6 0 2.757389 -1.155754 -0.473322 11 6 0 3.078795 0.259645 -0.599308 12 1 0 1.371523 -2.611334 0.232825 13 1 0 3.466980 -1.868253 -0.892824 14 1 0 4.002037 0.520954 -1.112745 15 8 0 -1.590454 1.191069 -0.709612 16 8 0 -3.230628 -0.746245 -0.171566 17 16 0 -2.060715 -0.145432 -0.692889 18 1 0 -0.728578 1.640172 1.591090 19 1 0 -0.702446 -2.087809 1.406780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345836 0.000000 3 C 2.485207 1.484520 0.000000 4 C 2.942544 2.487359 1.347428 0.000000 5 H 2.632314 2.186222 3.497224 4.659202 0.000000 6 H 1.081512 2.138598 3.485112 4.023369 2.426988 7 C 2.438437 1.471110 2.525319 3.782420 1.090806 8 C 3.778196 2.522125 1.472059 2.443674 3.922280 9 H 2.718207 2.785471 2.149545 1.080990 4.936416 10 C 4.213781 2.868754 2.467423 3.677309 3.439871 11 C 3.673224 2.467310 2.876038 4.222926 2.130958 12 H 4.656932 3.494835 2.187336 2.640286 5.011892 13 H 5.301172 3.956895 3.468846 4.575116 4.305035 14 H 4.570476 3.468407 3.962849 5.308999 2.494793 15 O 2.599544 2.929558 3.225460 3.233895 4.231517 16 O 4.458827 4.590688 4.011594 3.178850 6.445384 17 S 3.473566 3.472891 3.116647 2.740233 5.154957 18 H 1.080953 2.148314 2.779320 2.708590 3.713240 19 H 4.023035 3.487148 2.140251 1.080788 5.614369 6 7 8 9 10 6 H 0.000000 7 C 2.695353 0.000000 8 C 4.659540 2.831640 0.000000 9 H 3.743931 4.231826 3.454672 0.000000 10 C 4.870070 2.435007 1.347733 4.604602 0.000000 11 C 4.038080 1.347324 2.439898 4.929862 1.456890 12 H 5.610492 3.921317 1.089738 3.717012 2.130254 13 H 5.929468 3.391590 2.133979 5.562710 1.089568 14 H 4.757372 2.134406 3.395279 6.012809 2.183886 15 O 3.086494 3.889808 4.311729 3.077099 4.946428 16 O 5.249313 5.815741 4.931046 2.953736 6.009585 17 S 4.224892 4.554501 4.031322 2.746704 4.927787 18 H 1.799265 3.452703 4.226530 2.108145 4.922495 19 H 5.103524 4.665162 2.703538 1.795206 4.046476 11 12 13 14 15 11 C 0.000000 12 H 3.442346 0.000000 13 H 2.182840 2.492027 0.000000 14 H 1.088244 4.305972 2.458243 0.000000 15 O 4.762521 4.911188 5.913599 5.646904 0.000000 16 O 6.403406 4.982157 6.829134 7.402909 2.594773 17 S 5.156298 4.326416 5.793401 6.113698 1.416919 18 H 4.604322 4.932607 6.006794 5.562561 2.497549 19 H 4.881876 2.439999 4.766602 5.940186 4.002338 16 17 18 19 16 O 0.000000 17 S 1.414727 0.000000 18 H 3.881005 3.190538 0.000000 19 H 3.268437 3.166439 3.732625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8146963 0.6414312 0.5654776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5129686054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000473 0.000115 0.000426 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995295043640E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990124 0.000226850 0.000885520 2 6 0.000651387 0.000117282 0.000513231 3 6 0.000425413 0.000152609 0.000459690 4 6 0.000648967 0.000292256 0.000950482 5 1 0.000075237 -0.000013565 0.000046822 6 1 0.000111624 0.000006088 0.000111531 7 6 0.000615081 -0.000068844 0.000335345 8 6 0.000027736 0.000044967 0.000017085 9 1 0.000059283 0.000038865 0.000069045 10 6 -0.000120934 -0.000111370 -0.000352771 11 6 0.000183658 -0.000153424 -0.000133299 12 1 -0.000014995 0.000009172 -0.000005429 13 1 -0.000045362 -0.000009418 -0.000061739 14 1 0.000006106 -0.000023623 -0.000028001 15 8 -0.001530289 0.000208495 -0.001105713 16 8 -0.000081702 -0.000988261 -0.000250224 17 16 -0.002129956 0.000215389 -0.001621882 18 1 0.000077595 0.000027515 0.000068687 19 1 0.000051026 0.000029018 0.000101621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002129956 RMS 0.000546299 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005311602 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 4.04081 # 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 0.212078 1.820535 1.077921 2 6 0 1.012975 0.846032 0.609510 3 6 0 0.680714 -0.595824 0.733860 4 6 0 -0.437155 -1.037386 1.342089 5 1 0 2.481196 2.259164 -0.182475 6 1 0 0.424343 2.873332 0.951129 7 6 0 2.258011 1.195254 -0.092384 8 6 0 1.624118 -1.555158 0.136297 9 1 0 -1.122752 -0.403450 1.886500 10 6 0 2.755941 -1.157147 -0.477473 11 6 0 3.081158 0.257737 -0.600899 12 1 0 1.369376 -2.610385 0.231965 13 1 0 3.461531 -1.870564 -0.902065 14 1 0 4.003465 0.517484 -1.116838 15 8 0 -1.604233 1.192838 -0.719260 16 8 0 -3.231648 -0.755288 -0.173646 17 16 0 -2.069933 -0.144349 -0.700105 18 1 0 -0.717901 1.643707 1.599708 19 1 0 -0.695819 -2.083780 1.420357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345549 0.000000 3 C 2.485315 1.484860 0.000000 4 C 2.942618 2.487331 1.347053 0.000000 5 H 2.632468 2.186288 3.497479 4.659218 0.000000 6 H 1.081440 2.138489 3.485394 4.023523 2.427531 7 C 2.438531 1.471301 2.525571 3.782369 1.090794 8 C 3.778335 2.522526 1.472214 2.443536 3.922404 9 H 2.716925 2.784464 2.148971 1.080880 4.935444 10 C 4.213915 2.869179 2.467586 3.677093 3.440013 11 C 3.673199 2.467501 2.876157 4.222686 2.130902 12 H 4.657041 3.495193 2.187375 2.640123 5.012026 13 H 5.301273 3.957294 3.469028 4.574950 4.305057 14 H 4.570506 3.468609 3.962981 5.308771 2.494752 15 O 2.631130 2.955619 3.245282 3.253480 4.256280 16 O 4.478898 4.603736 4.019400 3.191586 6.459379 17 S 3.497102 3.492888 3.134668 2.762976 5.172774 18 H 1.080921 2.147722 2.778726 2.708034 3.713379 19 H 4.023086 3.487299 2.140125 1.080728 5.614593 6 7 8 9 10 6 H 0.000000 7 C 2.695775 0.000000 8 C 4.659929 2.831764 0.000000 9 H 3.742421 4.231004 3.454698 0.000000 10 C 4.870525 2.435163 1.347646 4.604421 0.000000 11 C 4.038415 1.347255 2.439880 4.929217 1.457016 12 H 5.610831 3.921449 1.089747 3.717357 2.130204 13 H 5.929872 3.391649 2.133955 5.562748 1.089540 14 H 4.757796 2.134359 3.395216 6.012176 2.183917 15 O 3.119195 3.912788 4.325010 3.093533 4.959033 16 O 5.272406 5.826455 4.930955 2.969080 6.008746 17 S 4.249045 4.571101 4.041777 2.766733 4.936030 18 H 1.799264 3.452584 4.226034 2.106420 4.922097 19 H 5.103714 4.665358 2.703768 1.795291 4.046611 11 12 13 14 15 11 C 0.000000 12 H 3.442381 0.000000 13 H 2.182899 2.492082 0.000000 14 H 1.088261 4.305957 2.458168 0.000000 15 O 4.779258 4.920537 5.922821 5.662195 0.000000 16 O 6.407830 4.977481 6.824447 7.406512 2.596415 17 S 5.167713 4.333466 5.798077 6.123549 1.416091 18 H 4.603958 4.932012 6.006381 5.562311 2.523189 19 H 4.881981 2.440208 4.766830 5.940304 4.017388 16 17 18 19 16 O 0.000000 17 S 1.414209 0.000000 18 H 3.901139 3.211585 0.000000 19 H 3.276609 3.185270 3.731865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8036886 0.6379295 0.5634546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1400296704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000474 0.000119 0.000418 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102131736431E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000919207 0.000213212 0.000797928 2 6 0.000612276 0.000110567 0.000474312 3 6 0.000394071 0.000147464 0.000419570 4 6 0.000581567 0.000283892 0.000842724 5 1 0.000071376 -0.000013937 0.000043938 6 1 0.000102326 0.000006425 0.000097633 7 6 0.000582800 -0.000069183 0.000313685 8 6 0.000018374 0.000045641 0.000013383 9 1 0.000055139 0.000036717 0.000064593 10 6 -0.000115146 -0.000104511 -0.000320602 11 6 0.000177726 -0.000146983 -0.000111888 12 1 -0.000015221 0.000009342 -0.000005380 13 1 -0.000043273 -0.000008320 -0.000055879 14 1 0.000006702 -0.000022652 -0.000024123 15 8 -0.001451204 0.000202652 -0.000988964 16 8 -0.000055895 -0.000922968 -0.000236685 17 16 -0.001958255 0.000178261 -0.001477877 18 1 0.000073557 0.000026413 0.000065398 19 1 0.000043872 0.000027968 0.000088233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958255 RMS 0.000502789 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005451945 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 4.31023 # 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 0.224013 1.823209 1.088163 2 6 0 1.020753 0.847626 0.615642 3 6 0 0.685553 -0.593914 0.739290 4 6 0 -0.429708 -1.033673 1.352854 5 1 0 2.492158 2.257897 -0.175702 6 1 0 0.440019 2.875680 0.965630 7 6 0 2.265484 1.194513 -0.088306 8 6 0 1.624337 -1.554654 0.136403 9 1 0 -1.114811 -0.397513 1.895100 10 6 0 2.754464 -1.158566 -0.481554 11 6 0 3.083652 0.255742 -0.602356 12 1 0 1.367011 -2.609359 0.231018 13 1 0 3.455984 -1.872939 -0.911184 14 1 0 4.005092 0.513872 -1.120686 15 8 0 -1.618408 1.194727 -0.728643 16 8 0 -3.232520 -0.764480 -0.175758 17 16 0 -2.079119 -0.143353 -0.707259 18 1 0 -0.706857 1.647442 1.608664 19 1 0 -0.689619 -2.079547 1.433181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345300 0.000000 3 C 2.485400 1.485155 0.000000 4 C 2.942649 2.487288 1.346720 0.000000 5 H 2.632639 2.186349 3.497692 4.659207 0.000000 6 H 1.081374 2.138398 3.485627 4.023606 2.428080 7 C 2.438636 1.471472 2.525780 3.782303 1.090782 8 C 3.778454 2.522882 1.472349 2.443414 3.922508 9 H 2.715732 2.783526 2.148437 1.080785 4.934536 10 C 4.214045 2.869564 2.467729 3.676901 3.440140 11 C 3.673192 2.467671 2.876249 4.222456 2.130850 12 H 4.657123 3.495508 2.187406 2.639981 5.012140 13 H 5.301371 3.957654 3.469187 4.574805 4.305078 14 H 4.570551 3.468790 3.963084 5.308554 2.494712 15 O 2.662759 2.982072 3.265318 3.272827 4.281685 16 O 4.499028 4.616875 4.027121 3.203884 6.473538 17 S 3.520699 3.513021 3.152605 2.785191 5.190870 18 H 1.080896 2.147193 2.778181 2.707513 3.713532 19 H 4.023091 3.487418 2.140020 1.080675 5.614768 6 7 8 9 10 6 H 0.000000 7 C 2.696188 0.000000 8 C 4.660267 2.831869 0.000000 9 H 3.741016 4.230229 3.454696 0.000000 10 C 4.870949 2.435308 1.347570 4.604234 0.000000 11 C 4.038744 1.347196 2.439856 4.928602 1.457128 12 H 5.611116 3.921563 1.089757 3.717643 2.130160 13 H 5.930250 3.391707 2.133935 5.562758 1.089514 14 H 4.758214 2.134318 3.395153 6.011571 2.183943 15 O 3.151712 3.936325 4.338524 3.110123 4.972026 16 O 5.295383 5.837238 4.930606 2.984596 6.007727 17 S 4.273076 4.587871 4.052051 2.786891 4.944201 18 H 1.799274 3.452487 4.225569 2.104830 4.921731 19 H 5.103818 4.665514 2.703985 1.795382 4.046742 11 12 13 14 15 11 C 0.000000 12 H 3.442407 0.000000 13 H 2.182953 2.492137 0.000000 14 H 1.088278 4.305942 2.458103 0.000000 15 O 4.796562 4.929984 5.932398 5.678117 0.000000 16 O 6.412243 4.972397 6.819503 7.410135 2.597986 17 S 5.179235 4.340203 5.802621 6.133554 1.415334 18 H 4.603629 4.931449 6.005994 5.562086 2.549290 19 H 4.882064 2.440414 4.767049 5.940401 4.031997 16 17 18 19 16 O 0.000000 17 S 1.413728 0.000000 18 H 3.921798 3.233195 0.000000 19 H 3.283966 3.203286 3.731157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7929472 0.6344459 0.5614077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7704110804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104529299596E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856239 0.000200417 0.000723268 2 6 0.000573938 0.000104455 0.000436986 3 6 0.000363507 0.000141871 0.000381178 4 6 0.000522487 0.000273867 0.000749153 5 1 0.000067324 -0.000014108 0.000040706 6 1 0.000094358 0.000006490 0.000086229 7 6 0.000549805 -0.000068809 0.000290718 8 6 0.000009573 0.000045805 0.000009074 9 1 0.000051377 0.000034552 0.000060340 10 6 -0.000107886 -0.000097963 -0.000288922 11 6 0.000172097 -0.000140741 -0.000092322 12 1 -0.000015407 0.000009478 -0.000005517 13 1 -0.000040852 -0.000007377 -0.000050147 14 1 0.000007257 -0.000021710 -0.000020582 15 8 -0.001376864 0.000195868 -0.000886858 16 8 -0.000032309 -0.000861257 -0.000223253 17 16 -0.001802349 0.000146983 -0.001349128 18 1 0.000069892 0.000025314 0.000062229 19 1 0.000037814 0.000026864 0.000076847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001802349 RMS 0.000463543 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005635191 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 4.57965 # 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 0.236056 1.825953 1.098256 2 6 0 1.028657 0.849237 0.621750 3 6 0 0.690385 -0.591915 0.744629 4 6 0 -0.422461 -1.029802 1.363247 5 1 0 2.503338 2.256540 -0.168935 6 1 0 0.455704 2.878052 0.979595 7 6 0 2.273095 1.193719 -0.084217 8 6 0 1.624447 -1.554106 0.136458 9 1 0 -1.106774 -0.391502 1.903810 10 6 0 2.752977 -1.160008 -0.485528 11 6 0 3.086274 0.253664 -0.603670 12 1 0 1.364425 -2.608258 0.229958 13 1 0 3.450391 -1.875372 -0.920103 14 1 0 4.006920 0.510124 -1.124269 15 8 0 -1.632968 1.196727 -0.737775 16 8 0 -3.233232 -0.773803 -0.177894 17 16 0 -2.088265 -0.142438 -0.714355 18 1 0 -0.695457 1.651359 1.617960 19 1 0 -0.683813 -2.075134 1.445311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345083 0.000000 3 C 2.485469 1.485411 0.000000 4 C 2.942653 2.487237 1.346425 0.000000 5 H 2.632821 2.186406 3.497871 4.659177 0.000000 6 H 1.081313 2.138321 3.485822 4.023641 2.428622 7 C 2.438747 1.471626 2.525955 3.782225 1.090769 8 C 3.778556 2.523199 1.472466 2.443305 3.922594 9 H 2.714630 2.782656 2.147940 1.080704 4.933691 10 C 4.214170 2.869915 2.467854 3.676728 3.440255 11 C 3.673199 2.467823 2.876317 4.222235 2.130804 12 H 4.657187 3.495785 2.187431 2.639854 5.012235 13 H 5.301465 3.957980 3.469327 4.574676 4.305097 14 H 4.570606 3.468952 3.963165 5.308345 2.494672 15 O 2.694474 3.008871 3.285533 3.291968 4.307645 16 O 4.519209 4.630052 4.034712 3.215755 6.487781 17 S 3.544375 3.533242 3.170420 2.806911 5.209165 18 H 1.080876 2.146719 2.777687 2.707034 3.713695 19 H 4.023069 3.487513 2.139933 1.080628 5.614902 6 7 8 9 10 6 H 0.000000 7 C 2.696587 0.000000 8 C 4.660565 2.831958 0.000000 9 H 3.739718 4.229502 3.454671 0.000000 10 C 4.871343 2.435441 1.347501 4.604043 0.000000 11 C 4.039064 1.347144 2.439828 4.928016 1.457228 12 H 5.611357 3.921660 1.089766 3.717878 2.130123 13 H 5.930602 3.391763 2.133918 5.562743 1.089489 14 H 4.758619 2.134282 3.395093 6.010994 2.183965 15 O 3.184143 3.960362 4.352254 3.126871 4.985413 16 O 5.318277 5.848039 4.929984 3.000244 6.006538 17 S 4.297046 4.604764 4.062133 2.807160 4.952317 18 H 1.799294 3.452411 4.225140 2.103371 4.921397 19 H 5.103865 4.665636 2.704188 1.795476 4.046865 11 12 13 14 15 11 C 0.000000 12 H 3.442426 0.000000 13 H 2.183003 2.492191 0.000000 14 H 1.088294 4.305928 2.458048 0.000000 15 O 4.814415 4.939512 5.942354 5.694658 0.000000 16 O 6.416629 4.966893 6.814334 7.413764 2.599481 17 S 5.190858 4.346616 5.807074 6.143708 1.414640 18 H 4.603334 4.930923 6.005635 5.561887 2.575870 19 H 4.882128 2.440611 4.767257 5.940477 4.046212 16 17 18 19 16 O 0.000000 17 S 1.413281 0.000000 18 H 3.942943 3.255352 0.000000 19 H 3.290561 3.220553 3.730508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7824640 0.6309840 0.5593399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4042296304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000478 0.000125 0.000407 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106742621326E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799744 0.000188046 0.000659266 2 6 0.000536953 0.000098773 0.000401966 3 6 0.000334469 0.000135923 0.000345440 4 6 0.000470805 0.000262822 0.000668110 5 1 0.000063203 -0.000014093 0.000037323 6 1 0.000087408 0.000006335 0.000076794 7 6 0.000516769 -0.000067851 0.000267445 8 6 0.000001656 0.000045539 0.000004906 9 1 0.000047973 0.000032421 0.000056315 10 6 -0.000099863 -0.000091753 -0.000258711 11 6 0.000166469 -0.000134742 -0.000075013 12 1 -0.000015501 0.000009590 -0.000005710 13 1 -0.000038256 -0.000006575 -0.000044726 14 1 0.000007711 -0.000020791 -0.000017442 15 8 -0.001306622 0.000188393 -0.000797576 16 8 -0.000010681 -0.000803254 -0.000210223 17 16 -0.001661476 0.000121300 -0.001234559 18 1 0.000066537 0.000024171 0.000059196 19 1 0.000032702 0.000025745 0.000067198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661476 RMS 0.000428195 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005850873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 4.84907 # 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 0.248213 1.828758 1.108237 2 6 0 1.036660 0.850860 0.627815 3 6 0 0.695192 -0.589839 0.749861 4 6 0 -0.415401 -1.025797 1.373296 5 1 0 2.514671 2.255101 -0.162249 6 1 0 0.471428 2.880441 0.993121 7 6 0 2.280807 1.192878 -0.080152 8 6 0 1.624451 -1.553518 0.136460 9 1 0 -1.098653 -0.385429 1.912616 10 6 0 2.751498 -1.161473 -0.489368 11 6 0 3.089017 0.251509 -0.604840 12 1 0 1.361621 -2.607087 0.228776 13 1 0 3.444794 -1.877858 -0.928763 14 1 0 4.008941 0.506250 -1.127588 15 8 0 -1.647892 1.198832 -0.746671 16 8 0 -3.233772 -0.783239 -0.180042 17 16 0 -2.097369 -0.141592 -0.721399 18 1 0 -0.683713 1.655436 1.627594 19 1 0 -0.678370 -2.070564 1.456811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344893 0.000000 3 C 2.485525 1.485635 0.000000 4 C 2.942639 2.487180 1.346161 0.000000 5 H 2.633009 2.186461 3.498018 4.659132 0.000000 6 H 1.081256 2.138255 3.485985 4.023642 2.429150 7 C 2.438863 1.471766 2.526099 3.782139 1.090757 8 C 3.778647 2.523482 1.472569 2.443205 3.922664 9 H 2.713614 2.781850 2.147479 1.080634 4.932908 10 C 4.214292 2.870236 2.467964 3.676572 3.440359 11 C 3.673216 2.467961 2.876366 4.222024 2.130761 12 H 4.657236 3.496031 2.187452 2.639737 5.012314 13 H 5.301556 3.958276 3.469450 4.574560 4.305116 14 H 4.570669 3.469099 3.963225 5.308144 2.494634 15 O 2.726299 3.035970 3.305903 3.310932 4.334073 16 O 4.539428 4.643221 4.042138 3.227214 6.502032 17 S 3.568137 3.553516 3.188092 2.828177 5.227591 18 H 1.080860 2.146295 2.777239 2.706597 3.713866 19 H 4.023031 3.487590 2.139859 1.080586 5.615002 6 7 8 9 10 6 H 0.000000 7 C 2.696968 0.000000 8 C 4.660828 2.832033 0.000000 9 H 3.738521 4.228822 3.454628 0.000000 10 C 4.871710 2.435565 1.347440 4.603850 0.000000 11 C 4.039373 1.347099 2.439795 4.927460 1.457317 12 H 5.611562 3.921743 1.089775 3.718068 2.130091 13 H 5.930932 3.391817 2.133904 5.562706 1.089465 14 H 4.759011 2.134250 3.395033 6.010445 2.183984 15 O 3.216552 3.984841 4.366186 3.143781 4.999188 16 O 5.341102 5.858805 4.929080 3.015991 6.005181 17 S 4.320993 4.621735 4.072027 2.827530 4.960394 18 H 1.799318 3.452353 4.224747 2.102033 4.921095 19 H 5.103871 4.665731 2.704376 1.795571 4.046981 11 12 13 14 15 11 C 0.000000 12 H 3.442439 0.000000 13 H 2.183050 2.492244 0.000000 14 H 1.088309 4.305913 2.457999 0.000000 15 O 4.832789 4.949110 5.952700 5.711788 0.000000 16 O 6.420967 4.960967 6.808967 7.417379 2.600902 17 S 5.202569 4.352714 5.811471 6.154000 1.414003 18 H 4.603072 4.930435 6.005306 5.561713 2.602934 19 H 4.882176 2.440797 4.767451 5.940536 4.060081 16 17 18 19 16 O 0.000000 17 S 1.412865 0.000000 18 H 3.964528 3.278033 0.000000 19 H 3.296449 3.237143 3.729916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7722276 0.6275466 0.5572548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0416059148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108789953294E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.81D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748450 0.000175902 0.000603883 2 6 0.000501672 0.000093383 0.000369616 3 6 0.000307430 0.000129705 0.000312939 4 6 0.000425626 0.000251138 0.000598054 5 1 0.000059109 -0.000013920 0.000033945 6 1 0.000081241 0.000006018 0.000068887 7 6 0.000484244 -0.000066459 0.000244656 8 6 -0.000005076 0.000044893 0.000001430 9 1 0.000044899 0.000030335 0.000052530 10 6 -0.000091675 -0.000085918 -0.000230628 11 6 0.000160543 -0.000128923 -0.000060216 12 1 -0.000015467 0.000009665 -0.000005855 13 1 -0.000035623 -0.000005891 -0.000039726 14 1 0.000008018 -0.000019891 -0.000014735 15 8 -0.001239933 0.000180457 -0.000719283 16 8 0.000009209 -0.000748822 -0.000197817 17 16 -0.001534489 0.000100728 -0.001132975 18 1 0.000063422 0.000022969 0.000056264 19 1 0.000028400 0.000024629 0.000059031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534489 RMS 0.000396343 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006098259 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 5.11850 # 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 0.260480 1.831609 1.118131 2 6 0 1.044740 0.852491 0.633823 3 6 0 0.699963 -0.587697 0.754979 4 6 0 -0.408513 -1.021677 1.383034 5 1 0 2.526099 2.253584 -0.155700 6 1 0 0.487205 2.882840 1.006281 7 6 0 2.288590 1.191990 -0.076141 8 6 0 1.624353 -1.552892 0.136411 9 1 0 -1.090458 -0.379309 1.921509 10 6 0 2.750038 -1.162958 -0.493058 11 6 0 3.091869 0.249284 -0.605873 12 1 0 1.358614 -2.605850 0.227480 13 1 0 3.439223 -1.880390 -0.937130 14 1 0 4.011138 0.502260 -1.130657 15 8 0 -1.663158 1.201037 -0.755344 16 8 0 -3.234127 -0.792770 -0.182197 17 16 0 -2.106430 -0.140803 -0.728400 18 1 0 -0.671645 1.659645 1.637558 19 1 0 -0.673256 -2.065861 1.467745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344727 0.000000 3 C 2.485572 1.485830 0.000000 4 C 2.942612 2.487120 1.345924 0.000000 5 H 2.633200 2.186512 3.498141 4.659076 0.000000 6 H 1.081203 2.138197 3.486122 4.023618 2.429661 7 C 2.438981 1.471894 2.526219 3.782047 1.090744 8 C 3.778727 2.523735 1.472659 2.443114 3.922721 9 H 2.712675 2.781103 2.147051 1.080575 4.932181 10 C 4.214411 2.870529 2.468061 3.676428 3.440454 11 C 3.673243 2.468085 2.876399 4.221821 2.130721 12 H 4.657274 3.496248 2.187468 2.639630 5.012380 13 H 5.301645 3.958545 3.469558 4.574453 4.305133 14 H 4.570739 3.469232 3.963270 5.307951 2.494598 15 O 2.758245 3.063328 3.326408 3.329753 4.360884 16 O 4.559659 4.656337 4.049373 3.238278 6.516225 17 S 3.591984 3.573815 3.205615 2.849037 5.246085 18 H 1.080848 2.145917 2.776833 2.706198 3.714042 19 H 4.022980 3.487652 2.139798 1.080549 5.615074 6 7 8 9 10 6 H 0.000000 7 C 2.697332 0.000000 8 C 4.661062 2.832096 0.000000 9 H 3.737415 4.228185 3.454573 0.000000 10 C 4.872054 2.435679 1.347385 4.603656 0.000000 11 C 4.039670 1.347060 2.439760 4.926931 1.457396 12 H 5.611738 3.921814 1.089784 3.718222 2.130064 13 H 5.931241 3.391869 2.133893 5.562650 1.089442 14 H 4.759388 2.134222 3.394975 6.009922 2.184000 15 O 3.248976 4.009702 4.380306 3.160858 5.013339 16 O 5.363851 5.869491 4.927893 3.031806 6.003657 17 S 4.344937 4.638748 4.081744 2.847999 4.968447 18 H 1.799347 3.452312 4.224387 2.100801 4.920826 19 H 5.103847 4.665802 2.704551 1.795667 4.047088 11 12 13 14 15 11 C 0.000000 12 H 3.442447 0.000000 13 H 2.183093 2.492297 0.000000 14 H 1.088324 4.305899 2.457958 0.000000 15 O 4.851645 4.958774 5.963433 5.729466 0.000000 16 O 6.425232 4.954631 6.803414 7.420953 2.602250 17 S 5.214355 4.358519 5.815840 6.164412 1.413418 18 H 4.602841 4.929982 6.005007 5.561566 2.630476 19 H 4.882209 2.440972 4.767632 5.940580 4.073654 16 17 18 19 16 O 0.000000 17 S 1.412479 0.000000 18 H 3.986498 3.301209 0.000000 19 H 3.301686 3.253135 3.729375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7622242 0.6241361 0.5551558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6826498307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000483 0.000129 0.000401 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110687368353E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701298 0.000163924 0.000555337 2 6 0.000468280 0.000088165 0.000340085 3 6 0.000282639 0.000123266 0.000283940 4 6 0.000386164 0.000239026 0.000537586 5 1 0.000055114 -0.000013623 0.000030691 6 1 0.000075673 0.000005592 0.000062161 7 6 0.000452610 -0.000064769 0.000222869 8 6 -0.000010477 0.000043912 -0.000001026 9 1 0.000042118 0.000028300 0.000048996 10 6 -0.000083755 -0.000080450 -0.000205037 11 6 0.000154115 -0.000123234 -0.000047994 12 1 -0.000015281 0.000009700 -0.000005886 13 1 -0.000033055 -0.000005298 -0.000035201 14 1 0.000008151 -0.000019001 -0.000012462 15 8 -0.001176342 0.000172273 -0.000650217 16 8 0.000027560 -0.000697687 -0.000186209 17 16 -0.001420083 0.000084669 -0.001043141 18 1 0.000060483 0.000021715 0.000053388 19 1 0.000024787 0.000023521 0.000052120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420083 RMS 0.000367581 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006379243 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 5.38792 # 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 0.272845 1.834492 1.127955 2 6 0 1.052877 0.854123 0.639770 3 6 0 0.704695 -0.585500 0.759990 4 6 0 -0.401778 -1.017463 1.392496 5 1 0 2.537573 2.251997 -0.149329 6 1 0 0.503031 2.885237 1.019129 7 6 0 2.296414 1.191059 -0.072203 8 6 0 1.624164 -1.552236 0.136324 9 1 0 -1.082196 -0.373155 1.930483 10 6 0 2.748602 -1.164462 -0.496591 11 6 0 3.094813 0.246994 -0.606785 12 1 0 1.355427 -2.604553 0.226091 13 1 0 3.433697 -1.882961 -0.945188 14 1 0 4.013486 0.498165 -1.133503 15 8 0 -1.678741 1.203336 -0.763803 16 8 0 -3.234284 -0.802380 -0.184354 17 16 0 -2.115449 -0.140058 -0.735371 18 1 0 -0.659280 1.663959 1.647832 19 1 0 -0.668435 -2.061047 1.478179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344580 0.000000 3 C 2.485609 1.486001 0.000000 4 C 2.942574 2.487057 1.345711 0.000000 5 H 2.633392 2.186561 3.498241 4.659010 0.000000 6 H 1.081154 2.138146 3.486236 4.023574 2.430153 7 C 2.439101 1.472010 2.526317 3.781951 1.090732 8 C 3.778798 2.523963 1.472739 2.443029 3.922767 9 H 2.711806 2.780412 2.146654 1.080524 4.931508 10 C 4.214528 2.870799 2.468147 3.676296 3.440540 11 C 3.673278 2.468199 2.876418 4.221625 2.130685 12 H 4.657302 3.496442 2.187481 2.639531 5.012433 13 H 5.301732 3.958791 3.469653 4.574355 4.305149 14 H 4.570815 3.469353 3.963300 5.307764 2.494563 15 O 2.790304 3.090907 3.347036 3.348463 4.388003 16 O 4.579870 4.669362 4.056400 3.248970 6.530297 17 S 3.615907 3.594120 3.223001 2.869551 5.264597 18 H 1.080839 2.145579 2.776465 2.705832 3.714222 19 H 4.022920 3.487701 2.139747 1.080516 5.615124 6 7 8 9 10 6 H 0.000000 7 C 2.697678 0.000000 8 C 4.661271 2.832149 0.000000 9 H 3.736393 4.227591 3.454508 0.000000 10 C 4.872377 2.435787 1.347335 4.603463 0.000000 11 C 4.039957 1.347025 2.439722 4.926430 1.457467 12 H 5.611887 3.921875 1.089793 3.718346 2.130040 13 H 5.931531 3.391919 2.133884 5.562580 1.089420 14 H 4.759751 2.134197 3.394918 6.009425 2.184014 15 O 3.281428 4.034887 4.394608 3.178107 5.027846 16 O 5.386503 5.880051 4.926423 3.047664 6.001960 17 S 4.368881 4.655770 4.091308 2.868576 4.976486 18 H 1.799377 3.452287 4.224060 2.099662 4.920587 19 H 5.103801 4.665855 2.704713 1.795761 4.047187 11 12 13 14 15 11 C 0.000000 12 H 3.442450 0.000000 13 H 2.183133 2.492348 0.000000 14 H 1.088338 4.305884 2.457922 0.000000 15 O 4.870940 4.968509 5.974542 5.747642 0.000000 16 O 6.429394 4.947903 6.797684 7.424451 2.603531 17 S 5.226200 4.364072 5.820203 6.174923 1.412880 18 H 4.602641 4.929563 6.004737 5.561443 2.658469 19 H 4.882229 2.441135 4.767799 5.940609 4.086979 16 17 18 19 16 O 0.000000 17 S 1.412120 0.000000 18 H 4.008788 3.324840 0.000000 19 H 3.306334 3.268617 3.728879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524372 0.6207547 0.5530466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3274512658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000485 0.000130 0.000399 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112448861422E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000657425 0.000152121 0.000512133 2 6 0.000436833 0.000083042 0.000313310 3 6 0.000260155 0.000116621 0.000258457 4 6 0.000351736 0.000226625 0.000485501 5 1 0.000051265 -0.000013239 0.000027625 6 1 0.000070559 0.000005102 0.000056331 7 6 0.000422149 -0.000062902 0.000202416 8 6 -0.000014485 0.000042635 -0.000002325 9 1 0.000039603 0.000026316 0.000045718 10 6 -0.000076397 -0.000075344 -0.000182075 11 6 0.000147062 -0.000117607 -0.000038244 12 1 -0.000014934 0.000009679 -0.000005769 13 1 -0.000030621 -0.000004771 -0.000031163 14 1 0.000008100 -0.000018115 -0.000010603 15 8 -0.001115475 0.000164000 -0.000588766 16 8 0.000044528 -0.000649531 -0.000175525 17 16 -0.001316931 0.000072533 -0.000963826 18 1 0.000057657 0.000020417 0.000050516 19 1 0.000021770 0.000022419 0.000046289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316931 RMS 0.000341526 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006704311 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 5.65735 # 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 0.285294 1.837390 1.137717 2 6 0 1.061057 0.855749 0.645656 3 6 0 0.709389 -0.583262 0.764907 4 6 0 -0.395176 -1.013176 1.401720 5 1 0 2.549051 2.250344 -0.143160 6 1 0 0.518896 2.887621 1.031697 7 6 0 2.304254 1.190086 -0.068353 8 6 0 1.623898 -1.551553 0.136216 9 1 0 -1.073870 -0.366984 1.939540 10 6 0 2.747194 -1.165982 -0.499968 11 6 0 3.097827 0.244646 -0.607593 12 1 0 1.352090 -2.603204 0.224642 13 1 0 3.428227 -1.885566 -0.952939 14 1 0 4.015953 0.493979 -1.136165 15 8 0 -1.694613 1.205725 -0.772051 16 8 0 -3.234231 -0.812053 -0.186511 17 16 0 -2.124429 -0.139340 -0.742331 18 1 0 -0.646652 1.668348 1.658386 19 1 0 -0.663866 -2.056144 1.488182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344451 0.000000 3 C 2.485639 1.486151 0.000000 4 C 2.942527 2.486992 1.345518 0.000000 5 H 2.633585 2.186608 3.498324 4.658937 0.000000 6 H 1.081108 2.138100 3.486330 4.023514 2.430626 7 C 2.439222 1.472117 2.526397 3.781852 1.090720 8 C 3.778862 2.524168 1.472809 2.442950 3.922803 9 H 2.710998 2.779771 2.146287 1.080482 4.930883 10 C 4.214642 2.871047 2.468223 3.676174 3.440619 11 C 3.673320 2.468302 2.876426 4.221437 2.130652 12 H 4.657321 3.496614 2.187491 2.639439 5.012477 13 H 5.301818 3.959016 3.469737 4.574264 4.305165 14 H 4.570898 3.469464 3.963319 5.307583 2.494530 15 O 2.822454 3.118669 3.367780 3.367098 4.415362 16 O 4.600020 4.682261 4.063211 3.259320 6.544196 17 S 3.639891 3.614420 3.240271 2.889786 5.283087 18 H 1.080831 2.145276 2.776130 2.705493 3.714405 19 H 4.022852 3.487740 2.139705 1.080487 5.615154 6 7 8 9 10 6 H 0.000000 7 C 2.698007 0.000000 8 C 4.661457 2.832193 0.000000 9 H 3.735443 4.227035 3.454436 0.000000 10 C 4.872680 2.435887 1.347290 4.603274 0.000000 11 C 4.040232 1.346995 2.439683 4.925955 1.457532 12 H 5.612015 3.921927 1.089802 3.718445 2.130020 13 H 5.931805 3.391968 2.133877 5.562500 1.089399 14 H 4.760101 2.134175 3.394862 6.008953 2.184025 15 O 3.313895 4.060342 4.409087 3.195539 5.042686 16 O 5.409028 5.890445 4.924676 3.063551 6.000081 17 S 4.392816 4.672778 4.100750 2.889278 4.984521 18 H 1.799408 3.452276 4.223761 2.098604 4.920377 19 H 5.103736 4.665892 2.704863 1.795854 4.047278 11 12 13 14 15 11 C 0.000000 12 H 3.442451 0.000000 13 H 2.183170 2.492398 0.000000 14 H 1.088352 4.305869 2.457891 0.000000 15 O 4.890624 4.978327 5.986008 5.766258 0.000000 16 O 6.433420 4.940811 6.791774 7.427835 2.604748 17 S 5.238088 4.369422 5.824574 6.185507 1.412383 18 H 4.602468 4.929173 6.004495 5.561344 2.686869 19 H 4.882238 2.441287 4.767955 5.940626 4.100109 16 17 18 19 16 O 0.000000 17 S 1.411785 0.000000 18 H 4.031327 3.348880 0.000000 19 H 3.310459 3.283683 3.728419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7428478 0.6174037 0.5509309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9760713438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114086529774E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616135 0.000140557 0.000473048 2 6 0.000407287 0.000077932 0.000289095 3 6 0.000239951 0.000109805 0.000236343 4 6 0.000321761 0.000214013 0.000440738 5 1 0.000047588 -0.000012801 0.000024791 6 1 0.000065801 0.000004579 0.000051192 7 6 0.000393009 -0.000060955 0.000183441 8 6 -0.000017154 0.000041086 -0.000002491 9 1 0.000037322 0.000024388 0.000042702 10 6 -0.000069747 -0.000070588 -0.000161687 11 6 0.000139387 -0.000111992 -0.000030754 12 1 -0.000014438 0.000009597 -0.000005498 13 1 -0.000028366 -0.000004290 -0.000027591 14 1 0.000007872 -0.000017228 -0.000009117 15 8 -0.001057016 0.000155827 -0.000533513 16 8 0.000060262 -0.000604043 -0.000165869 17 16 -0.001223816 0.000063699 -0.000893825 18 1 0.000054892 0.000019097 0.000047616 19 1 0.000019267 0.000021314 0.000041379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223816 RMS 0.000317826 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083723 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 5.92677 # 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 0.297805 1.840289 1.147414 2 6 0 1.069265 0.857362 0.651483 3 6 0 0.714050 -0.580995 0.769751 4 6 0 -0.388680 -1.008839 1.410753 5 1 0 2.560499 2.248631 -0.137209 6 1 0 0.534775 2.889981 1.044001 7 6 0 2.312089 1.189073 -0.064599 8 6 0 1.623570 -1.550851 0.136108 9 1 0 -1.065476 -0.360815 1.948689 10 6 0 2.745813 -1.167517 -0.503194 11 6 0 3.100891 0.242247 -0.608322 12 1 0 1.348637 -2.601813 0.223172 13 1 0 3.422815 -1.888198 -0.960395 14 1 0 4.018505 0.489714 -1.138685 15 8 0 -1.710749 1.208203 -0.780088 16 8 0 -3.233955 -0.821774 -0.188669 17 16 0 -2.133378 -0.138632 -0.749297 18 1 0 -0.633801 1.672785 1.669175 19 1 0 -0.659506 -2.051177 1.497827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344338 0.000000 3 C 2.485660 1.486282 0.000000 4 C 2.942472 2.486926 1.345343 0.000000 5 H 2.633778 2.186652 3.498390 4.658858 0.000000 6 H 1.081065 2.138058 3.486406 4.023441 2.431079 7 C 2.439343 1.472215 2.526462 3.781750 1.090707 8 C 3.778918 2.524352 1.472871 2.442877 3.922831 9 H 2.710246 2.779175 2.145947 1.080446 4.930302 10 C 4.214753 2.871276 2.468290 3.676061 3.440691 11 C 3.673368 2.468396 2.876425 4.221254 2.130621 12 H 4.657331 3.496768 2.187499 2.639353 5.012513 13 H 5.301901 3.959223 3.469811 4.574179 4.305180 14 H 4.570985 3.469565 3.963328 5.307408 2.494499 15 O 2.854660 3.146580 3.388640 3.385695 4.442898 16 O 4.620067 4.695003 4.069802 3.269363 6.557875 17 S 3.663917 3.634709 3.257459 2.909819 5.301524 18 H 1.080824 2.145005 2.775822 2.705175 3.714589 19 H 4.022778 3.487771 2.139669 1.080461 5.615169 6 7 8 9 10 6 H 0.000000 7 C 2.698319 0.000000 8 C 4.661623 2.832230 0.000000 9 H 3.734559 4.226515 3.454360 0.000000 10 C 4.872965 2.435980 1.347250 4.603089 0.000000 11 C 4.040497 1.346968 2.439643 4.925505 1.457590 12 H 5.612123 3.921972 1.089811 3.718524 2.130003 13 H 5.932063 3.392014 2.133871 5.562412 1.089378 14 H 4.760439 2.134156 3.394807 6.008505 2.184035 15 O 3.346349 4.086014 4.423740 3.213163 5.057832 16 O 5.431383 5.900635 4.922660 3.079461 5.998007 17 S 4.416724 4.689753 4.110105 2.910139 4.992562 18 H 1.799438 3.452277 4.223487 2.097617 4.920192 19 H 5.103656 4.665916 2.705003 1.795943 4.047362 11 12 13 14 15 11 C 0.000000 12 H 3.442449 0.000000 13 H 2.183206 2.492447 0.000000 14 H 1.088366 4.305855 2.457864 0.000000 15 O 4.910647 4.988245 5.997807 5.785254 0.000000 16 O 6.437276 4.933386 6.785677 7.431063 2.605904 17 S 5.250002 4.374629 5.828964 6.196136 1.411924 18 H 4.602320 4.928810 6.004279 5.561266 2.715611 19 H 4.882238 2.441430 4.768099 5.940632 4.113097 16 17 18 19 16 O 0.000000 17 S 1.411473 0.000000 18 H 4.054036 3.373273 0.000000 19 H 3.314135 3.298438 3.727990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334359 0.6140842 0.5488118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6285384615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115610808817E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576902 0.000129297 0.000437124 2 6 0.000379544 0.000072808 0.000267161 3 6 0.000221877 0.000102832 0.000217306 4 6 0.000295763 0.000201262 0.000402405 5 1 0.000044096 -0.000012333 0.000022198 6 1 0.000061313 0.000004053 0.000046572 7 6 0.000365272 -0.000058998 0.000165963 8 6 -0.000018600 0.000039291 -0.000001630 9 1 0.000035260 0.000022517 0.000039958 10 6 -0.000063849 -0.000066149 -0.000143736 11 6 0.000131171 -0.000106391 -0.000025201 12 1 -0.000013811 0.000009446 -0.000005083 13 1 -0.000026305 -0.000003839 -0.000024449 14 1 0.000007489 -0.000016338 -0.000007954 15 8 -0.001000748 0.000147854 -0.000483271 16 8 0.000074860 -0.000560975 -0.000157300 17 16 -0.001139603 0.000057688 -0.000832004 18 1 0.000052155 0.000017775 0.000044675 19 1 0.000017213 0.000020200 0.000037266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139603 RMS 0.000296177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537069 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 6.19620 # 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 0.310352 1.843173 1.157036 2 6 0 1.077490 0.858951 0.657256 3 6 0 0.718689 -0.578715 0.774546 4 6 0 -0.382263 -1.004474 1.419645 5 1 0 2.571888 2.246861 -0.131482 6 1 0 0.550638 2.892304 1.056041 7 6 0 2.319898 1.188021 -0.060948 8 6 0 1.623198 -1.550138 0.136021 9 1 0 -1.057007 -0.354667 1.957947 10 6 0 2.744456 -1.169066 -0.506279 11 6 0 3.103982 0.239803 -0.608993 12 1 0 1.345104 -2.600388 0.221722 13 1 0 3.417460 -1.890849 -0.967578 14 1 0 4.021105 0.485383 -1.141107 15 8 0 -1.727123 1.210769 -0.787903 16 8 0 -3.233442 -0.831529 -0.190832 17 16 0 -2.142302 -0.137917 -0.756292 18 1 0 -0.620771 1.677243 1.680148 19 1 0 -0.655306 -2.046169 1.507193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344237 0.000000 3 C 2.485674 1.486398 0.000000 4 C 2.942409 2.486859 1.345184 0.000000 5 H 2.633968 2.186693 3.498444 4.658775 0.000000 6 H 1.081025 2.138020 3.486467 4.023356 2.431514 7 C 2.439464 1.472305 2.526514 3.781648 1.090695 8 C 3.778967 2.524518 1.472927 2.442808 3.922853 9 H 2.709543 2.778622 2.145631 1.080416 4.929761 10 C 4.214862 2.871488 2.468351 3.675954 3.440758 11 C 3.673422 2.468482 2.876417 4.221078 2.130593 12 H 4.657334 3.496904 2.187504 2.639273 5.012542 13 H 5.301983 3.959412 3.469878 4.574099 4.305194 14 H 4.571076 3.469658 3.963329 5.307237 2.494469 15 O 2.886872 3.174604 3.409618 3.404294 4.470556 16 O 4.639963 4.707559 4.076176 3.279141 6.571291 17 S 3.687961 3.654987 3.274605 2.929737 5.319883 18 H 1.080819 2.144761 2.775539 2.704875 3.714774 19 H 4.022696 3.487793 2.139640 1.080438 5.615171 6 7 8 9 10 6 H 0.000000 7 C 2.698616 0.000000 8 C 4.661772 2.832261 0.000000 9 H 3.733735 4.226028 3.454282 0.000000 10 C 4.873234 2.436069 1.347213 4.602909 0.000000 11 C 4.040752 1.346945 2.439601 4.925079 1.457642 12 H 5.612213 3.922011 1.089820 3.718586 2.129989 13 H 5.932307 3.392059 2.133867 5.562320 1.089359 14 H 4.760763 2.134139 3.394754 6.008081 2.184042 15 O 3.378741 4.111856 4.438569 3.230996 5.073258 16 O 5.453521 5.910587 4.920385 3.095403 5.995724 17 S 4.440577 4.706682 4.119416 2.931201 5.000618 18 H 1.799468 3.452287 4.223235 2.096695 4.920029 19 H 5.103564 4.665929 2.705132 1.796030 4.047438 11 12 13 14 15 11 C 0.000000 12 H 3.442444 0.000000 13 H 2.183238 2.492496 0.000000 14 H 1.088378 4.305840 2.457840 0.000000 15 O 4.930960 4.998284 6.009913 5.804572 0.000000 16 O 6.440928 4.925662 6.779380 7.434092 2.607005 17 S 5.261927 4.379758 5.833384 6.206784 1.411499 18 H 4.602194 4.928468 6.004085 5.561207 2.744611 19 H 4.882229 2.441564 4.768231 5.940628 4.126004 16 17 18 19 16 O 0.000000 17 S 1.411180 0.000000 18 H 4.076831 3.397956 0.000000 19 H 3.317443 3.312997 3.727587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241803 0.6107969 0.5466923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2848466760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117030740057E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539327 0.000118425 0.000403612 2 6 0.000353490 0.000067635 0.000247167 3 6 0.000205773 0.000095715 0.000201040 4 6 0.000273330 0.000188431 0.000369733 5 1 0.000040795 -0.000011852 0.000019844 6 1 0.000057044 0.000003548 0.000042355 7 6 0.000338963 -0.000057084 0.000149947 8 6 -0.000018997 0.000037281 0.000000066 9 1 0.000033403 0.000020699 0.000037479 10 6 -0.000058671 -0.000062024 -0.000127969 11 6 0.000122550 -0.000100795 -0.000021258 12 1 -0.000013080 0.000009226 -0.000004559 13 1 -0.000024442 -0.000003406 -0.000021697 14 1 0.000006983 -0.000015450 -0.000007054 15 8 -0.000946509 0.000140228 -0.000437077 16 8 0.000088448 -0.000520112 -0.000149873 17 16 -0.001063379 0.000053995 -0.000777294 18 1 0.000049414 0.000016464 0.000041695 19 1 0.000015557 0.000019076 0.000033845 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063379 RMS 0.000276326 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008068632 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 6.46563 # 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 0.322906 1.846028 1.166565 2 6 0 1.085719 0.860510 0.662976 3 6 0 0.723318 -0.576434 0.779318 4 6 0 -0.375891 -1.000103 1.428449 5 1 0 2.583195 2.245038 -0.125979 6 1 0 0.566449 2.894582 1.067804 7 6 0 2.327666 1.186930 -0.057401 8 6 0 1.622801 -1.549421 0.135978 9 1 0 -1.048447 -0.348561 1.967341 10 6 0 2.743119 -1.170629 -0.509232 11 6 0 3.107079 0.237318 -0.609631 12 1 0 1.341528 -2.598943 0.220331 13 1 0 3.412156 -1.893516 -0.974510 14 1 0 4.023719 0.480998 -1.143472 15 8 0 -1.743710 1.213425 -0.795485 16 8 0 -3.232680 -0.841307 -0.193007 17 16 0 -2.151212 -0.137176 -0.763340 18 1 0 -0.607614 1.681698 1.691243 19 1 0 -0.651213 -2.041147 1.516361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344148 0.000000 3 C 2.485682 1.486499 0.000000 4 C 2.942340 2.486792 1.345038 0.000000 5 H 2.634157 2.186733 3.498486 4.658688 0.000000 6 H 1.080986 2.137984 3.486515 4.023262 2.431931 7 C 2.439583 1.472388 2.526556 3.781545 1.090683 8 C 3.779009 2.524668 1.472976 2.442744 3.922868 9 H 2.708887 2.778108 2.145338 1.080390 4.929255 10 C 4.214967 2.871684 2.468405 3.675855 3.440819 11 C 3.673478 2.468561 2.876402 4.220907 2.130567 12 H 4.657329 3.497025 2.187507 2.639197 5.012566 13 H 5.302062 3.959586 3.469937 4.574024 4.305208 14 H 4.571170 3.469744 3.963323 5.307071 2.494441 15 O 2.919029 3.202706 3.430719 3.422940 4.498285 16 O 4.659656 4.719900 4.082339 3.288705 6.584407 17 S 3.711993 3.675252 3.291757 2.949635 5.338144 18 H 1.080814 2.144542 2.775275 2.704591 3.714957 19 H 4.022610 3.487809 2.139615 1.080418 5.615163 6 7 8 9 10 6 H 0.000000 7 C 2.698897 0.000000 8 C 4.661903 2.832287 0.000000 9 H 3.732965 4.225571 3.454203 0.000000 10 C 4.873486 2.436152 1.347179 4.602736 0.000000 11 C 4.040995 1.346925 2.439560 4.924676 1.457690 12 H 5.612287 3.922045 1.089828 3.718634 2.129977 13 H 5.932535 3.392102 2.133864 5.562225 1.089339 14 H 4.761076 2.134124 3.394702 6.007677 2.184048 15 O 3.411007 4.137822 4.453576 3.249061 5.088938 16 O 5.475389 5.920269 4.917860 3.111394 5.993215 17 S 4.464339 4.723554 4.128726 2.952523 5.008700 18 H 1.799496 3.452306 4.223000 2.095833 4.919885 19 H 5.103462 4.665933 2.705252 1.796114 4.047508 11 12 13 14 15 11 C 0.000000 12 H 3.442438 0.000000 13 H 2.183269 2.492543 0.000000 14 H 1.088391 4.305827 2.457820 0.000000 15 O 4.951514 5.008465 6.022299 5.824155 0.000000 16 O 6.444343 4.917673 6.772868 7.436881 2.608052 17 S 5.273851 4.384875 5.837841 6.217428 1.411104 18 H 4.602086 4.928146 6.003911 5.561163 2.773772 19 H 4.882213 2.441689 4.768354 5.940616 4.138891 16 17 18 19 16 O 0.000000 17 S 1.410905 0.000000 18 H 4.099625 3.422861 0.000000 19 H 3.320471 3.327482 3.727205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150601 0.6075420 0.5445751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9449622965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118354249013E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.59D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503149 0.000108015 0.000371978 2 6 0.000328996 0.000062423 0.000228809 3 6 0.000191435 0.000088472 0.000187197 4 6 0.000254123 0.000175587 0.000342031 5 1 0.000037684 -0.000011370 0.000017716 6 1 0.000052953 0.000003082 0.000038451 7 6 0.000314075 -0.000055242 0.000135297 8 6 -0.000018528 0.000035079 0.000002384 9 1 0.000031749 0.000018938 0.000035277 10 6 -0.000054132 -0.000058193 -0.000114148 11 6 0.000113704 -0.000095252 -0.000018564 12 1 -0.000012272 0.000008942 -0.000003951 13 1 -0.000022766 -0.000002987 -0.000019285 14 1 0.000006385 -0.000014565 -0.000006365 15 8 -0.000894254 0.000133043 -0.000394198 16 8 0.000101101 -0.000481299 -0.000143605 17 16 -0.000994309 0.000052209 -0.000728740 18 1 0.000046657 0.000015182 0.000038690 19 1 0.000014249 0.000017936 0.000031025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994309 RMS 0.000258069 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008691242 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 6.73506 # 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 0.335433 1.848841 1.175973 2 6 0 1.093942 0.862027 0.668645 3 6 0 0.727950 -0.574170 0.784095 4 6 0 -0.369526 -0.995752 1.437226 5 1 0 2.594396 2.243163 -0.120698 6 1 0 0.582163 2.896803 1.079262 7 6 0 2.335377 1.185799 -0.053961 8 6 0 1.622394 -1.548710 0.135999 9 1 0 -1.039774 -0.342521 1.976907 10 6 0 2.741798 -1.172204 -0.512065 11 6 0 3.110163 0.234798 -0.610253 12 1 0 1.337942 -2.597488 0.219038 13 1 0 3.406896 -1.896193 -0.981219 14 1 0 4.026316 0.476572 -1.145816 15 8 0 -1.760489 1.216175 -0.802812 16 8 0 -3.231656 -0.851097 -0.195203 17 16 0 -2.160118 -0.136389 -0.770464 18 1 0 -0.594382 1.686129 1.702392 19 1 0 -0.647169 -2.036136 1.525420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344068 0.000000 3 C 2.485683 1.486587 0.000000 4 C 2.942266 2.486725 1.344904 0.000000 5 H 2.634343 2.186770 3.498519 4.658598 0.000000 6 H 1.080950 2.137952 3.486550 4.023162 2.432331 7 C 2.439701 1.472464 2.526589 3.781442 1.090671 8 C 3.779044 2.524803 1.473020 2.442684 3.922879 9 H 2.708275 2.777629 2.145066 1.080369 4.928782 10 C 4.215066 2.871865 2.468454 3.675761 3.440876 11 C 3.673536 2.468632 2.876382 4.220742 2.130542 12 H 4.657316 3.497131 2.187509 2.639127 5.012584 13 H 5.302136 3.959746 3.469990 4.573952 4.305220 14 H 4.571263 3.469822 3.963311 5.306909 2.494415 15 O 2.951058 3.230848 3.451947 3.441681 4.526036 16 O 4.679093 4.732000 4.088299 3.298111 6.597187 17 S 3.735978 3.695507 3.308964 2.969616 5.356293 18 H 1.080809 2.144344 2.775028 2.704322 3.715138 19 H 4.022520 3.487819 2.139593 1.080400 5.615145 6 7 8 9 10 6 H 0.000000 7 C 2.699165 0.000000 8 C 4.662019 2.832308 0.000000 9 H 3.732246 4.225142 3.454124 0.000000 10 C 4.873723 2.436230 1.347149 4.602569 0.000000 11 C 4.041228 1.346907 2.439518 4.924293 1.457733 12 H 5.612346 3.922074 1.089836 3.718671 2.129967 13 H 5.932749 3.392143 2.133862 5.562129 1.089321 14 H 4.761375 2.134110 3.394651 6.007294 2.184053 15 O 3.443070 4.163870 4.468764 3.267384 5.104848 16 O 5.496929 5.929650 4.915095 3.127469 5.990465 17 S 4.487967 4.740362 4.138082 2.974174 5.016819 18 H 1.799522 3.452332 4.222780 2.095030 4.919755 19 H 5.103352 4.665929 2.705364 1.796194 4.047570 11 12 13 14 15 11 C 0.000000 12 H 3.442431 0.000000 13 H 2.183297 2.492590 0.000000 14 H 1.088402 4.305813 2.457801 0.000000 15 O 4.972266 5.018812 6.034942 5.843952 0.000000 16 O 6.447488 4.909450 6.766123 7.439390 2.609049 17 S 5.285765 4.390051 5.842344 6.228048 1.410738 18 H 4.601993 4.927838 6.003751 5.561130 2.802982 19 H 4.882190 2.441806 4.768466 5.940595 4.151828 16 17 18 19 16 O 0.000000 17 S 1.410647 0.000000 18 H 4.122328 3.447915 0.000000 19 H 3.323317 3.342026 3.726844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060545 0.6043196 0.5424625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6088287010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000488 0.000125 0.000394 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119588412838E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468193 0.000098139 0.000341840 2 6 0.000305965 0.000057169 0.000211829 3 6 0.000178665 0.000081143 0.000175428 4 6 0.000237851 0.000162797 0.000318715 5 1 0.000034756 -0.000010894 0.000015799 6 1 0.000049022 0.000002665 0.000034805 7 6 0.000290598 -0.000053493 0.000121922 8 6 -0.000017374 0.000032715 0.000005132 9 1 0.000030286 0.000017235 0.000033335 10 6 -0.000050147 -0.000054657 -0.000102027 11 6 0.000104813 -0.000089794 -0.000016816 12 1 -0.000011415 0.000008600 -0.000003290 13 1 -0.000021259 -0.000002580 -0.000017164 14 1 0.000005731 -0.000013692 -0.000005834 15 8 -0.000843990 0.000126361 -0.000354119 16 8 0.000112913 -0.000444440 -0.000138500 17 16 -0.000931737 0.000052000 -0.000685468 18 1 0.000043877 0.000013945 0.000035682 19 1 0.000013253 0.000016781 0.000028732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931737 RMS 0.000241249 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009413461 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 7.00449 # 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 0.347896 1.851601 1.185227 2 6 0 1.102144 0.863495 0.674262 3 6 0 0.732600 -0.571937 0.788906 4 6 0 -0.363130 -0.991445 1.446039 5 1 0 2.605474 2.241238 -0.115636 6 1 0 0.597730 2.898961 1.090378 7 6 0 2.343016 1.184627 -0.050629 8 6 0 1.621996 -1.548014 0.136103 9 1 0 -1.030958 -0.336571 1.986691 10 6 0 2.740491 -1.173793 -0.514789 11 6 0 3.113215 0.232246 -0.610878 12 1 0 1.334380 -2.596037 0.217875 13 1 0 3.401675 -1.898874 -0.987730 14 1 0 4.028870 0.472114 -1.148171 15 8 0 -1.777436 1.219025 -0.809860 16 8 0 -3.230355 -0.860888 -0.197434 17 16 0 -2.169033 -0.135535 -0.777688 18 1 0 -0.581135 1.690515 1.713518 19 1 0 -0.643110 -2.031166 1.534462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343997 0.000000 3 C 2.485680 1.486665 0.000000 4 C 2.942191 2.486658 1.344780 0.000000 5 H 2.634525 2.186805 3.498544 4.658505 0.000000 6 H 1.080915 2.137921 3.486575 4.023059 2.432716 7 C 2.439815 1.472534 2.526614 3.781339 1.090659 8 C 3.779071 2.524923 1.473059 2.442626 3.922886 9 H 2.707707 2.777184 2.144813 1.080351 4.928338 10 C 4.215160 2.872032 2.468498 3.675671 3.440929 11 C 3.673594 2.468697 2.876358 4.220580 2.130520 12 H 4.657295 3.497225 2.187509 2.639060 5.012598 13 H 5.302205 3.959892 3.470038 4.573884 4.305231 14 H 4.571356 3.469894 3.963295 5.306749 2.494390 15 O 2.982877 3.258987 3.473309 3.460566 4.553764 16 O 4.698215 4.743828 4.094065 3.307420 6.609597 17 S 3.759877 3.715752 3.326279 2.989787 5.374317 18 H 1.080804 2.144165 2.774796 2.704067 3.715316 19 H 4.022429 3.487824 2.139575 1.080383 5.615119 6 7 8 9 10 6 H 0.000000 7 C 2.699419 0.000000 8 C 4.662119 2.832326 0.000000 9 H 3.731577 4.224738 3.454046 0.000000 10 C 4.873942 2.436304 1.347121 4.602409 0.000000 11 C 4.041449 1.346891 2.439476 4.923930 1.457773 12 H 5.612389 3.922099 1.089844 3.718698 2.129959 13 H 5.932947 3.392182 2.133861 5.562033 1.089302 14 H 4.761660 2.134098 3.394602 6.006928 2.184057 15 O 3.474838 4.189957 4.484137 3.286001 5.120968 16 O 5.518075 5.938699 4.912097 3.143669 5.987456 17 S 4.511409 4.757103 4.147530 2.996234 5.024990 18 H 1.799546 3.452361 4.222570 2.094288 4.919636 19 H 5.103238 4.665918 2.705467 1.796271 4.047626 11 12 13 14 15 11 C 0.000000 12 H 3.442423 0.000000 13 H 2.183323 2.492635 0.000000 14 H 1.088413 4.305800 2.457784 0.000000 15 O 4.993175 5.029347 6.047820 5.863916 0.000000 16 O 6.450331 4.901023 6.759128 7.441582 2.609996 17 S 5.297663 4.395351 5.846903 6.238629 1.410396 18 H 4.601911 4.927542 6.003602 5.561107 2.832114 19 H 4.882161 2.441915 4.768568 5.940567 4.164886 16 17 18 19 16 O 0.000000 17 S 1.410403 0.000000 18 H 4.144847 3.473037 0.000000 19 H 3.326086 3.356768 3.726501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971441 0.6011299 0.5403563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2763786508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120739699884E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434383 0.000088852 0.000312991 2 6 0.000284305 0.000051893 0.000195984 3 6 0.000167279 0.000073756 0.000165446 4 6 0.000224246 0.000150142 0.000299239 5 1 0.000032011 -0.000010429 0.000014075 6 1 0.000045234 0.000002312 0.000031365 7 6 0.000268503 -0.000051845 0.000109717 8 6 -0.000015704 0.000030226 0.000008125 9 1 0.000029017 0.000015591 0.000031646 10 6 -0.000046617 -0.000051406 -0.000091367 11 6 0.000096064 -0.000084481 -0.000015726 12 1 -0.000010535 0.000008211 -0.000002612 13 1 -0.000019907 -0.000002187 -0.000015300 14 1 0.000005049 -0.000012837 -0.000005418 15 8 -0.000795810 0.000120228 -0.000316506 16 8 0.000123966 -0.000409450 -0.000134544 17 16 -0.000875102 0.000053050 -0.000646716 18 1 0.000041085 0.000012765 0.000032702 19 1 0.000012531 0.000015609 0.000026897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875102 RMS 0.000225751 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010247297 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26943 NET REACTION COORDINATE UP TO THIS POINT = 7.27391 # 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 0.360252 1.854294 1.194287 2 6 0 1.110313 0.864903 0.679822 3 6 0 0.737282 -0.569752 0.793776 4 6 0 -0.356657 -0.987209 1.454951 5 1 0 2.616408 2.239264 -0.110789 6 1 0 0.613094 2.901047 1.101103 7 6 0 2.350570 1.183413 -0.047404 8 6 0 1.621622 -1.547344 0.136307 9 1 0 -1.021965 -0.330739 1.996744 10 6 0 2.739195 -1.175396 -0.517413 11 6 0 3.116222 0.229667 -0.611519 12 1 0 1.330871 -2.594604 0.216870 13 1 0 3.396488 -1.901557 -0.994066 14 1 0 4.031357 0.467636 -1.150558 15 8 0 -1.794531 1.221983 -0.816599 16 8 0 -3.228764 -0.870672 -0.199713 17 16 0 -2.177967 -0.134593 -0.785034 18 1 0 -0.567934 1.694838 1.724543 19 1 0 -0.638970 -2.026266 1.543581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343934 0.000000 3 C 2.485671 1.486732 0.000000 4 C 2.942116 2.486592 1.344665 0.000000 5 H 2.634703 2.186838 3.498561 4.658410 0.000000 6 H 1.080881 2.137893 3.486592 4.022954 2.433085 7 C 2.439927 1.472598 2.526632 3.781236 1.090647 8 C 3.779090 2.525031 1.473095 2.442572 3.922889 9 H 2.707182 2.776770 2.144576 1.080337 4.927917 10 C 4.215247 2.872186 2.468538 3.675586 3.440978 11 C 3.673651 2.468756 2.876331 4.220423 2.130499 12 H 4.657267 3.497307 2.187508 2.638998 5.012609 13 H 5.302267 3.960025 3.470081 4.573818 4.305241 14 H 4.571447 3.469959 3.963274 5.306592 2.494367 15 O 3.014394 3.287081 3.494811 3.479649 4.581420 16 O 4.716960 4.755354 4.099646 3.316700 6.621605 17 S 3.783641 3.735984 3.343753 3.010259 5.392201 18 H 1.080799 2.144002 2.774578 2.703829 3.715491 19 H 4.022337 3.487825 2.139558 1.080368 5.615084 6 7 8 9 10 6 H 0.000000 7 C 2.699659 0.000000 8 C 4.662204 2.832340 0.000000 9 H 3.730956 4.224356 3.453969 0.000000 10 C 4.874145 2.436374 1.347095 4.602256 0.000000 11 C 4.041657 1.346877 2.439435 4.923584 1.457809 12 H 5.612419 3.922121 1.089852 3.718719 2.129953 13 H 5.933129 3.392219 2.133860 5.561936 1.089284 14 H 4.761931 2.134088 3.394554 6.006578 2.184059 15 O 3.506209 4.216042 4.499701 3.304952 5.137277 16 O 5.538760 5.947388 4.908873 3.160050 5.984173 17 S 4.534606 4.773770 4.157116 3.018791 5.033227 18 H 1.799568 3.452393 4.222368 2.093609 4.919524 19 H 5.103123 4.665900 2.705562 1.796344 4.047676 11 12 13 14 15 11 C 0.000000 12 H 3.442413 0.000000 13 H 2.183347 2.492680 0.000000 14 H 1.088424 4.305787 2.457768 0.000000 15 O 5.014204 5.040092 6.060913 5.884008 0.000000 16 O 6.452842 4.892418 6.751865 7.443423 2.610896 17 S 5.309541 4.400842 5.851530 6.249160 1.410078 18 H 4.601838 4.927255 6.003460 5.561089 2.861038 19 H 4.882126 2.442016 4.768661 5.940530 4.178145 16 17 18 19 16 O 0.000000 17 S 1.410173 0.000000 18 H 4.167088 3.498143 0.000000 19 H 3.328889 3.371852 3.726178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883108 0.5979729 0.5382585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9475464032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000016 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121814169729E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401702 0.000080197 0.000285290 2 6 0.000263968 0.000046628 0.000181138 3 6 0.000157099 0.000066355 0.000156994 4 6 0.000213068 0.000137714 0.000283111 5 1 0.000029442 -0.000009973 0.000012524 6 1 0.000041591 0.000002027 0.000028113 7 6 0.000247779 -0.000050296 0.000098601 8 6 -0.000013665 0.000027639 0.000011215 9 1 0.000027939 0.000014006 0.000030195 10 6 -0.000043463 -0.000048440 -0.000081972 11 6 0.000087601 -0.000079369 -0.000015086 12 1 -0.000009652 0.000007783 -0.000001938 13 1 -0.000018690 -0.000001810 -0.000013655 14 1 0.000004372 -0.000012009 -0.000005078 15 8 -0.000749848 0.000114661 -0.000281183 16 8 0.000134337 -0.000376284 -0.000131705 17 16 -0.000823922 0.000055095 -0.000611804 18 1 0.000038294 0.000011651 0.000029784 19 1 0.000012050 0.000014426 0.000025458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823922 RMS 0.000211492 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011202547 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 7.54334 # 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 0.372458 1.856911 1.203106 2 6 0 1.118431 0.866241 0.685319 3 6 0 0.742012 -0.567633 0.798732 4 6 0 -0.350062 -0.983073 1.464030 5 1 0 2.627178 2.237243 -0.106154 6 1 0 0.628194 2.903056 1.111381 7 6 0 2.358023 1.182154 -0.044290 8 6 0 1.621287 -1.546711 0.136625 9 1 0 -1.012755 -0.325055 2.007124 10 6 0 2.737909 -1.177015 -0.519945 11 6 0 3.119169 0.227063 -0.612186 12 1 0 1.327444 -2.593202 0.216047 13 1 0 3.391330 -1.904236 -1.000250 14 1 0 4.033761 0.463148 -1.152994 15 8 0 -1.811754 1.225059 -0.823000 16 8 0 -3.226868 -0.880440 -0.202058 17 16 0 -2.186933 -0.133540 -0.792521 18 1 0 -0.554842 1.699080 1.735386 19 1 0 -0.634678 -2.021468 1.552873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343878 0.000000 3 C 2.485659 1.486791 0.000000 4 C 2.942044 2.486528 1.344558 0.000000 5 H 2.634877 2.186868 3.498570 4.658311 0.000000 6 H 1.080848 2.137867 3.486600 4.022852 2.433442 7 C 2.440034 1.472657 2.526644 3.781132 1.090635 8 C 3.779100 2.525126 1.473127 2.442521 3.922889 9 H 2.706702 2.776384 2.144356 1.080324 4.927517 10 C 4.215326 2.872327 2.468574 3.675504 3.441023 11 C 3.673705 2.468809 2.876301 4.220268 2.130480 12 H 4.657230 3.497377 2.187506 2.638940 5.012616 13 H 5.302320 3.960145 3.470119 4.573754 4.305251 14 H 4.571534 3.470018 3.963250 5.306436 2.494346 15 O 3.045509 3.315081 3.516458 3.498985 4.608959 16 O 4.735264 4.766546 4.105051 3.326018 6.633174 17 S 3.807218 3.756196 3.361435 3.031143 5.409933 18 H 1.080795 2.143853 2.774372 2.703611 3.715662 19 H 4.022249 3.487822 2.139543 1.080354 5.615042 6 7 8 9 10 6 H 0.000000 7 C 2.699887 0.000000 8 C 4.662275 2.832351 0.000000 9 H 3.730384 4.223994 3.453895 0.000000 10 C 4.874331 2.436440 1.347072 4.602107 0.000000 11 C 4.041853 1.346865 2.439394 4.923252 1.457842 12 H 5.612434 3.922139 1.089860 3.718733 2.129948 13 H 5.933293 3.392254 2.133860 5.561841 1.089267 14 H 4.762188 2.134078 3.394507 6.006241 2.184060 15 O 3.537068 4.242083 4.515458 3.324283 5.153759 16 O 5.558908 5.955686 4.905429 3.176670 5.980600 17 S 4.557488 4.790358 4.166882 3.041938 5.041548 18 H 1.799587 3.452426 4.222171 2.093000 4.919415 19 H 5.103008 4.665875 2.705649 1.796414 4.047718 11 12 13 14 15 11 C 0.000000 12 H 3.442404 0.000000 13 H 2.183370 2.492724 0.000000 14 H 1.088433 4.305775 2.457754 0.000000 15 O 5.035319 5.051068 6.074206 5.904189 0.000000 16 O 6.454995 4.883659 6.744317 7.444880 2.611751 17 S 5.321398 4.406585 5.856239 6.259633 1.409780 18 H 4.601770 4.926974 6.003321 5.561074 2.889613 19 H 4.882084 2.442111 4.768744 5.940484 4.191684 16 17 18 19 16 O 0.000000 17 S 1.409955 0.000000 18 H 4.188954 3.523143 0.000000 19 H 3.331843 3.387424 3.725877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795388 0.5948491 0.5361708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6222814424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122817622802E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000370205 0.000072198 0.000258734 2 6 0.000244886 0.000041414 0.000167148 3 6 0.000147958 0.000058990 0.000149869 4 6 0.000204098 0.000125600 0.000269869 5 1 0.000027048 -0.000009530 0.000011139 6 1 0.000038092 0.000001811 0.000025033 7 6 0.000228413 -0.000048846 0.000088493 8 6 -0.000011372 0.000024987 0.000014267 9 1 0.000027039 0.000012485 0.000028947 10 6 -0.000040620 -0.000045763 -0.000073659 11 6 0.000079550 -0.000074500 -0.000014718 12 1 -0.000008788 0.000007328 -0.000001294 13 1 -0.000017594 -0.000001451 -0.000012202 14 1 0.000003721 -0.000011215 -0.000004786 15 8 -0.000706262 0.000109641 -0.000248093 16 8 0.000144091 -0.000344903 -0.000129927 17 16 -0.000777770 0.000057903 -0.000580138 18 1 0.000035525 0.000010611 0.000026957 19 1 0.000011779 0.000013241 0.000024360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777770 RMS 0.000198409 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012292144 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 7.81276 # 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 0.384463 1.859441 1.211637 2 6 0 1.126482 0.867499 0.690741 3 6 0 0.746804 -0.565596 0.803794 4 6 0 -0.343299 -0.979064 1.473339 5 1 0 2.637766 2.235173 -0.101728 6 1 0 0.642962 2.904981 1.121149 7 6 0 2.365363 1.180849 -0.041287 8 6 0 1.621007 -1.546124 0.137069 9 1 0 -1.003286 -0.319549 2.017890 10 6 0 2.736633 -1.178652 -0.522390 11 6 0 3.122047 0.224438 -0.612885 12 1 0 1.324123 -2.591845 0.215421 13 1 0 3.386200 -1.906910 -1.006298 14 1 0 4.036067 0.458657 -1.155486 15 8 0 -1.829083 1.228262 -0.829031 16 8 0 -3.224654 -0.890180 -0.204485 17 16 0 -2.195940 -0.132355 -0.800167 18 1 0 -0.541926 1.703225 1.745964 19 1 0 -0.630163 -2.016806 1.562432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343827 0.000000 3 C 2.485645 1.486842 0.000000 4 C 2.941978 2.486466 1.344459 0.000000 5 H 2.635047 2.186897 3.498574 4.658209 0.000000 6 H 1.080816 2.137844 3.486603 4.022755 2.433786 7 C 2.440137 1.472711 2.526651 3.781027 1.090622 8 C 3.779102 2.525210 1.473156 2.442473 3.922886 9 H 2.706268 2.776026 2.144151 1.080314 4.927134 10 C 4.215395 2.872456 2.468607 3.675425 3.441066 11 C 3.673755 2.468856 2.876267 4.220115 2.130462 12 H 4.657183 3.497436 2.187503 2.638886 5.012619 13 H 5.302363 3.960254 3.470153 4.573692 4.305259 14 H 4.571616 3.470071 3.963221 5.306280 2.494326 15 O 3.076118 3.342936 3.538253 3.518629 4.636332 16 O 4.753056 4.777369 4.110287 3.335446 6.644273 17 S 3.830546 3.776374 3.379368 3.052544 5.427496 18 H 1.080790 2.143716 2.774177 2.703415 3.715828 19 H 4.022165 3.487816 2.139528 1.080341 5.614990 6 7 8 9 10 6 H 0.000000 7 C 2.700103 0.000000 8 C 4.662330 2.832359 0.000000 9 H 3.729862 4.223647 3.453822 0.000000 10 C 4.874498 2.436502 1.347050 4.601964 0.000000 11 C 4.042035 1.346855 2.439353 4.922933 1.457873 12 H 5.612435 3.922155 1.089868 3.718744 2.129945 13 H 5.933437 3.392286 2.133860 5.561745 1.089249 14 H 4.762429 2.134070 3.394460 6.005914 2.184060 15 O 3.567296 4.268039 4.531411 3.344043 5.170399 16 O 5.578442 5.963563 4.901770 3.193595 5.976723 17 S 4.579981 4.806858 4.176870 3.065764 5.049968 18 H 1.799603 3.452459 4.221978 2.092465 4.919308 19 H 5.102898 4.665842 2.705728 1.796482 4.047752 11 12 13 14 15 11 C 0.000000 12 H 3.442394 0.000000 13 H 2.183390 2.492768 0.000000 14 H 1.088442 4.305762 2.457741 0.000000 15 O 5.056488 5.062293 6.087684 5.924428 0.000000 16 O 6.456762 4.874768 6.736470 7.445927 2.612561 17 S 5.333232 4.412636 5.861042 6.270045 1.409501 18 H 4.601704 4.926696 6.003182 5.561060 2.917698 19 H 4.882034 2.442200 4.768817 5.940429 4.205588 16 17 18 19 16 O 0.000000 17 S 1.409748 0.000000 18 H 4.210348 3.547943 0.000000 19 H 3.335066 3.403628 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6708151 0.5917592 0.5340950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3005651798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123755693888E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339959 0.000064872 0.000233335 2 6 0.000227055 0.000036269 0.000153999 3 6 0.000139732 0.000051710 0.000143865 4 6 0.000197084 0.000113905 0.000259065 5 1 0.000024822 -0.000009097 0.000009896 6 1 0.000034749 0.000001660 0.000022121 7 6 0.000210376 -0.000047486 0.000079316 8 6 -0.000008962 0.000022317 0.000017202 9 1 0.000026316 0.000011030 0.000027884 10 6 -0.000038034 -0.000043364 -0.000066283 11 6 0.000072017 -0.000069924 -0.000014489 12 1 -0.000007950 0.000006857 -0.000000684 13 1 -0.000016604 -0.000001113 -0.000010916 14 1 0.000003109 -0.000010461 -0.000004532 15 8 -0.000665236 0.000105133 -0.000217244 16 8 0.000153260 -0.000315297 -0.000129149 17 16 -0.000736185 0.000061279 -0.000551184 18 1 0.000032802 0.000009649 0.000024251 19 1 0.000011690 0.000012060 0.000023546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736185 RMS 0.000186451 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013516516 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 8.08218 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396218 1.861874 1.219826 2 6 0 1.134446 0.868669 0.696077 3 6 0 0.751669 -0.563659 0.808982 4 6 0 -0.336324 -0.975212 1.482938 5 1 0 2.648149 2.233058 -0.097511 6 1 0 0.657329 2.906819 1.130341 7 6 0 2.372572 1.179496 -0.038398 8 6 0 1.620793 -1.545597 0.137649 9 1 0 -0.993516 -0.314252 2.029099 10 6 0 2.735369 -1.180307 -0.524753 11 6 0 3.124847 0.221793 -0.613619 12 1 0 1.320932 -2.590549 0.215008 13 1 0 3.381098 -1.909574 -1.012224 14 1 0 4.038266 0.454172 -1.158037 15 8 0 -1.846498 1.231603 -0.834665 16 8 0 -3.222108 -0.899883 -0.207015 17 16 0 -2.204995 -0.131015 -0.807979 18 1 0 -0.529254 1.707259 1.756195 19 1 0 -0.625355 -2.012314 1.572344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343782 0.000000 3 C 2.485628 1.486885 0.000000 4 C 2.941922 2.486405 1.344366 0.000000 5 H 2.635213 2.186924 3.498570 4.658100 0.000000 6 H 1.080785 2.137821 3.486601 4.022666 2.434119 7 C 2.440235 1.472761 2.526652 3.780920 1.090610 8 C 3.779093 2.525283 1.473183 2.442427 3.922880 9 H 2.705884 2.775693 2.143959 1.080306 4.926762 10 C 4.215453 2.872574 2.468637 3.675348 3.441105 11 C 3.673800 2.468897 2.876231 4.219963 2.130445 12 H 4.657127 3.497484 2.187499 2.638837 5.012620 13 H 5.302393 3.960350 3.470184 4.573630 4.305266 14 H 4.571692 3.470118 3.963189 5.306122 2.494309 15 O 3.106114 3.370596 3.560198 3.538635 4.663492 16 O 4.770268 4.787787 4.115361 3.345050 6.654865 17 S 3.853558 3.796501 3.397589 3.074557 5.444871 18 H 1.080784 2.143590 2.773994 2.703247 3.715989 19 H 4.022090 3.487807 2.139513 1.080329 5.614928 6 7 8 9 10 6 H 0.000000 7 C 2.700306 0.000000 8 C 4.662371 2.832365 0.000000 9 H 3.729391 4.223314 3.453753 0.000000 10 C 4.874647 2.436561 1.347030 4.601825 0.000000 11 C 4.042203 1.346845 2.439313 4.922624 1.457901 12 H 5.612420 3.922168 1.089875 3.718753 2.129944 13 H 5.933560 3.392316 2.133860 5.561650 1.089231 14 H 4.762655 2.134062 3.394415 6.005593 2.184059 15 O 3.596769 4.293868 4.547564 3.364281 5.187182 16 O 5.597279 5.970988 4.897900 3.210886 5.972530 17 S 4.602002 4.823258 4.187113 3.090352 5.058500 18 H 1.799616 3.452491 4.221785 2.092014 4.919199 19 H 5.102794 4.665802 2.705800 1.796547 4.047778 11 12 13 14 15 11 C 0.000000 12 H 3.442383 0.000000 13 H 2.183409 2.492812 0.000000 14 H 1.088450 4.305750 2.457728 0.000000 15 O 5.077681 5.073782 6.101333 5.944696 0.000000 16 O 6.458121 4.865765 6.728310 7.446538 2.613327 17 S 5.345042 4.419047 5.865954 6.280390 1.409241 18 H 4.601640 4.926419 6.003039 5.561044 2.945154 19 H 4.881975 2.442284 4.768879 5.940361 4.219937 16 17 18 19 16 O 0.000000 17 S 1.409551 0.000000 18 H 4.231175 3.572443 0.000000 19 H 3.338674 3.420597 3.725353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621297 0.5887046 0.5320330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9824213813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000480 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124633887908E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311078 0.000058207 0.000209181 2 6 0.000210425 0.000031251 0.000141623 3 6 0.000132262 0.000044585 0.000138842 4 6 0.000191793 0.000102729 0.000250260 5 1 0.000022764 -0.000008674 0.000008789 6 1 0.000031568 0.000001567 0.000019376 7 6 0.000193655 -0.000046208 0.000071021 8 6 -0.000006501 0.000019655 0.000019961 9 1 0.000025756 0.000009646 0.000026969 10 6 -0.000035671 -0.000041239 -0.000059722 11 6 0.000065049 -0.000065671 -0.000014327 12 1 -0.000007153 0.000006377 -0.000000122 13 1 -0.000015709 -0.000000803 -0.000009773 14 1 0.000002550 -0.000009752 -0.000004297 15 8 -0.000626909 0.000101059 -0.000188688 16 8 0.000161880 -0.000287441 -0.000129282 17 16 -0.000698733 0.000065049 -0.000524457 18 1 0.000030147 0.000008765 0.000021686 19 1 0.000011750 0.000010899 0.000022962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698733 RMS 0.000175567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014881894 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 8.35160 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.407668 1.864201 1.227623 2 6 0 1.142301 0.869740 0.701313 3 6 0 0.756618 -0.561839 0.814313 4 6 0 -0.329097 -0.971545 1.492879 5 1 0 2.658307 2.230897 -0.093499 6 1 0 0.671224 2.908565 1.138891 7 6 0 2.379638 1.178093 -0.035625 8 6 0 1.620658 -1.545138 0.138371 9 1 0 -0.983407 -0.309197 2.040802 10 6 0 2.734118 -1.181984 -0.527036 11 6 0 3.127562 0.219131 -0.614391 12 1 0 1.317890 -2.589327 0.214815 13 1 0 3.376027 -1.912225 -1.018041 14 1 0 4.040351 0.449703 -1.160645 15 8 0 -1.863978 1.235091 -0.839875 16 8 0 -3.219218 -0.909536 -0.209666 17 16 0 -2.214102 -0.129502 -0.815963 18 1 0 -0.516892 1.711166 1.766002 19 1 0 -0.620188 -2.008023 1.582689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343741 0.000000 3 C 2.485611 1.486923 0.000000 4 C 2.941877 2.486347 1.344280 0.000000 5 H 2.635375 2.186949 3.498560 4.657984 0.000000 6 H 1.080755 2.137801 3.486595 4.022587 2.434444 7 C 2.440328 1.472807 2.526648 3.780809 1.090597 8 C 3.779074 2.525345 1.473207 2.442385 3.922872 9 H 2.705551 2.775384 2.143779 1.080300 4.926398 10 C 4.215499 2.872680 2.468664 3.675272 3.441142 11 C 3.673839 2.468933 2.876193 4.219809 2.130430 12 H 4.657059 3.497522 2.187495 2.638794 5.012618 13 H 5.302410 3.960434 3.470211 4.573570 4.305272 14 H 4.571762 3.470160 3.963152 5.305960 2.494293 15 O 3.135395 3.398007 3.582292 3.559051 4.690391 16 O 4.786827 4.797765 4.120278 3.354892 6.664917 17 S 3.876180 3.816550 3.416122 3.097262 5.462033 18 H 1.080779 2.143474 2.773823 2.703111 3.716147 19 H 4.022024 3.487795 2.139497 1.080318 5.614854 6 7 8 9 10 6 H 0.000000 7 C 2.700499 0.000000 8 C 4.662396 2.832369 0.000000 9 H 3.728973 4.222991 3.453686 0.000000 10 C 4.874775 2.436617 1.347012 4.601689 0.000000 11 C 4.042357 1.346837 2.439274 4.922321 1.457927 12 H 5.612389 3.922179 1.089882 3.718762 2.129944 13 H 5.933661 3.392344 2.133861 5.561554 1.089213 14 H 4.762864 2.134054 3.394370 6.005275 2.184057 15 O 3.625367 4.319530 4.563915 3.385045 5.204094 16 O 5.615340 5.977932 4.893824 3.228601 5.968011 17 S 4.623464 4.839543 4.197637 3.115767 5.067156 18 H 1.799625 3.452523 4.221590 2.091654 4.919086 19 H 5.102700 4.665751 2.705865 1.796610 4.047796 11 12 13 14 15 11 C 0.000000 12 H 3.442373 0.000000 13 H 2.183426 2.492855 0.000000 14 H 1.088458 4.305739 2.457716 0.000000 15 O 5.098871 5.085551 6.115144 5.964966 0.000000 16 O 6.459048 4.856669 6.719829 7.446692 2.614051 17 S 5.356823 4.425857 5.870986 6.290664 1.408997 18 H 4.601574 4.926140 6.002889 5.561026 2.971849 19 H 4.881906 2.442364 4.768931 5.940280 4.234810 16 17 18 19 16 O 0.000000 17 S 1.409364 0.000000 18 H 4.251342 3.596544 0.000000 19 H 3.342778 3.438449 3.725137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534766 0.5856870 0.5299872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6679310197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125457557820E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.31D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283671 0.000052177 0.000186336 2 6 0.000194966 0.000026408 0.000130027 3 6 0.000125408 0.000037680 0.000134638 4 6 0.000187968 0.000092167 0.000243009 5 1 0.000020868 -0.000008263 0.000007804 6 1 0.000028562 0.000001516 0.000016805 7 6 0.000178208 -0.000045001 0.000063543 8 6 -0.000004063 0.000017035 0.000022512 9 1 0.000025339 0.000008340 0.000026173 10 6 -0.000033506 -0.000039378 -0.000053862 11 6 0.000058684 -0.000061766 -0.000014171 12 1 -0.000006407 0.000005897 0.000000384 13 1 -0.000014900 -0.000000521 -0.000008760 14 1 0.000002052 -0.000009094 -0.000004076 15 8 -0.000591382 0.000097361 -0.000162477 16 8 0.000169938 -0.000261323 -0.000130208 17 16 -0.000664909 0.000069027 -0.000499506 18 1 0.000027580 0.000007960 0.000019278 19 1 0.000011924 0.000009776 0.000022551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664909 RMS 0.000165696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016386724 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 8.62101 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418766 1.866414 1.234979 2 6 0 1.150028 0.870707 0.706433 3 6 0 0.761658 -0.560151 0.819795 4 6 0 -0.321584 -0.968088 1.503201 5 1 0 2.668220 2.228693 -0.089692 6 1 0 0.684580 2.910217 1.146739 7 6 0 2.386545 1.176640 -0.032970 8 6 0 1.620610 -1.544758 0.139240 9 1 0 -0.972925 -0.304408 2.053037 10 6 0 2.732883 -1.183683 -0.529242 11 6 0 3.130186 0.216454 -0.615197 12 1 0 1.315014 -2.588192 0.214848 13 1 0 3.370990 -1.914862 -1.023755 14 1 0 4.042318 0.445256 -1.163302 15 8 0 -1.881505 1.238734 -0.844645 16 8 0 -3.215974 -0.919126 -0.212457 17 16 0 -2.223258 -0.127799 -0.824113 18 1 0 -0.504902 1.714935 1.775314 19 1 0 -0.614608 -2.003965 1.593529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343703 0.000000 3 C 2.485592 1.486955 0.000000 4 C 2.941847 2.486292 1.344199 0.000000 5 H 2.635535 2.186973 3.498542 4.657859 0.000000 6 H 1.080726 2.137783 3.486587 4.022522 2.434762 7 C 2.440417 1.472850 2.526639 3.780693 1.090584 8 C 3.779044 2.525396 1.473229 2.442346 3.922861 9 H 2.705271 2.775098 2.143612 1.080294 4.926036 10 C 4.215531 2.872775 2.468688 3.675197 3.441177 11 C 3.673870 2.468963 2.876150 4.219653 2.130416 12 H 4.656978 3.497550 2.187490 2.638758 5.012613 13 H 5.302410 3.960507 3.470235 4.573509 4.305277 14 H 4.571824 3.470196 3.963111 5.305792 2.494279 15 O 3.163869 3.425124 3.604532 3.579916 4.716988 16 O 4.802670 4.807269 4.125041 3.365022 6.674398 17 S 3.898338 3.836488 3.434980 3.120712 5.478959 18 H 1.080773 2.143367 2.773663 2.703010 3.716302 19 H 4.021971 3.487781 2.139480 1.080307 5.614765 6 7 8 9 10 6 H 0.000000 7 C 2.700682 0.000000 8 C 4.662404 2.832371 0.000000 9 H 3.728608 4.222673 3.453623 0.000000 10 C 4.874882 2.436670 1.346995 4.601554 0.000000 11 C 4.042495 1.346829 2.439235 4.922021 1.457951 12 H 5.612341 3.922187 1.089889 3.718773 2.129945 13 H 5.933737 3.392370 2.133862 5.561457 1.089195 14 H 4.763059 2.134047 3.394326 6.004956 2.184055 15 O 3.652980 4.344988 4.580466 3.406372 5.221126 16 O 5.632549 5.984369 4.889545 3.246785 5.963157 17 S 4.644279 4.855693 4.208461 3.142056 5.075941 18 H 1.799631 3.452552 4.221391 2.091393 4.918965 19 H 5.102617 4.665690 2.705924 1.796672 4.047803 11 12 13 14 15 11 C 0.000000 12 H 3.442363 0.000000 13 H 2.183441 2.492899 0.000000 14 H 1.088464 4.305728 2.457705 0.000000 15 O 5.120034 5.097609 6.129107 5.985218 0.000000 16 O 6.459527 4.847496 6.711020 7.446372 2.614734 17 S 5.368568 4.433096 5.876144 6.300865 1.408769 18 H 4.601506 4.925856 6.002729 5.561004 2.997664 19 H 4.881825 2.442442 4.768973 5.940182 4.250273 16 17 18 19 16 O 0.000000 17 S 1.409187 0.000000 18 H 4.270764 3.620144 0.000000 19 H 3.347472 3.457275 3.724956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448542 0.5827090 0.5279598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3572337778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000474 0.000077 0.000390 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126231831900E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257840 0.000046748 0.000164877 2 6 0.000180617 0.000021787 0.000119205 3 6 0.000119046 0.000031057 0.000131111 4 6 0.000185295 0.000082326 0.000236877 5 1 0.000019132 -0.000007862 0.000006932 6 1 0.000025738 0.000001494 0.000014407 7 6 0.000164012 -0.000043857 0.000056835 8 6 -0.000001734 0.000014497 0.000024825 9 1 0.000025043 0.000007112 0.000025432 10 6 -0.000031529 -0.000037762 -0.000048615 11 6 0.000052928 -0.000058223 -0.000013989 12 1 -0.000005713 0.000005425 0.000000839 13 1 -0.000014163 -0.000000271 -0.000007857 14 1 0.000001617 -0.000008487 -0.000003863 15 8 -0.000558723 0.000093863 -0.000138640 16 8 0.000177458 -0.000236887 -0.000131838 17 16 -0.000634186 0.000073106 -0.000475842 18 1 0.000025129 0.000007227 0.000017039 19 1 0.000012194 0.000008707 0.000022263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634186 RMS 0.000156760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018034485 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 8.89042 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429465 1.868508 1.241853 2 6 0 1.157605 0.871562 0.711422 3 6 0 0.766792 -0.558606 0.825433 4 6 0 -0.313761 -0.964860 1.513931 5 1 0 2.677872 2.226447 -0.086087 6 1 0 0.697337 2.911774 1.153835 7 6 0 2.393281 1.175136 -0.030433 8 6 0 1.620655 -1.544466 0.140259 9 1 0 -0.962049 -0.299909 2.065828 10 6 0 2.731666 -1.185407 -0.531370 11 6 0 3.132716 0.213764 -0.616035 12 1 0 1.312314 -2.587154 0.215108 13 1 0 3.365992 -1.917483 -1.029369 14 1 0 4.044169 0.440837 -1.165997 15 8 0 -1.899063 1.242538 -0.848964 16 8 0 -3.212370 -0.928641 -0.215406 17 16 0 -2.232459 -0.125893 -0.832415 18 1 0 -0.493341 1.718556 1.784071 19 1 0 -0.608569 -2.000163 1.604911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343670 0.000000 3 C 2.485574 1.486981 0.000000 4 C 2.941833 2.486239 1.344123 0.000000 5 H 2.635694 2.186995 3.498517 4.657721 0.000000 6 H 1.080697 2.137766 3.486576 4.022471 2.435077 7 C 2.440502 1.472889 2.526625 3.780571 1.090571 8 C 3.779000 2.525437 1.473250 2.442311 3.922847 9 H 2.705047 2.774833 2.143455 1.080290 4.925672 10 C 4.215548 2.872859 2.468708 3.675122 3.441209 11 C 3.673893 2.468988 2.876105 4.219492 2.130404 12 H 4.656882 3.497567 2.187486 2.638731 5.012606 13 H 5.302393 3.960567 3.470255 4.573450 4.305281 14 H 4.571878 3.470227 3.963064 5.305615 2.494269 15 O 3.191457 3.451905 3.626915 3.601258 4.743248 16 O 4.817739 4.816267 4.129650 3.375478 6.683282 17 S 3.919957 3.856279 3.454158 3.144933 5.495622 18 H 1.080767 2.143268 2.773516 2.702951 3.716455 19 H 4.021932 3.487764 2.139461 1.080297 5.614660 6 7 8 9 10 6 H 0.000000 7 C 2.700857 0.000000 8 C 4.662395 2.832371 0.000000 9 H 3.728298 4.222359 3.453564 0.000000 10 C 4.874967 2.436721 1.346980 4.601421 0.000000 11 C 4.042619 1.346822 2.439197 4.921722 1.457974 12 H 5.612273 3.922194 1.089896 3.718788 2.129949 13 H 5.933786 3.392393 2.133863 5.561360 1.089177 14 H 4.763238 2.134041 3.394282 6.004633 2.184052 15 O 3.679517 4.370212 4.597214 3.428287 5.238267 16 O 5.648842 5.990277 4.885066 3.265467 5.957963 17 S 4.664367 4.871686 4.219589 3.169233 5.084853 18 H 1.799634 3.452581 4.221186 2.091238 4.918835 19 H 5.102547 4.665617 2.705976 1.796734 4.047802 11 12 13 14 15 11 C 0.000000 12 H 3.442354 0.000000 13 H 2.183455 2.492944 0.000000 14 H 1.088470 4.305718 2.457695 0.000000 15 O 5.141151 5.109964 6.143214 6.005434 0.000000 16 O 6.459544 4.838261 6.701879 7.445566 2.615376 17 S 5.380268 4.440779 5.881431 6.310983 1.408556 18 H 4.601434 4.925563 6.002556 5.560977 3.022502 19 H 4.881730 2.442521 4.769004 5.940066 4.266379 16 17 18 19 16 O 0.000000 17 S 1.409018 0.000000 18 H 4.289368 3.643147 0.000000 19 H 3.352833 3.477134 3.724814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362659 0.5797735 0.5259533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0505250789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126961503672E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233681 0.000041867 0.000144859 2 6 0.000167309 0.000017448 0.000109151 3 6 0.000113040 0.000024799 0.000128098 4 6 0.000183453 0.000073282 0.000231404 5 1 0.000017545 -0.000007473 0.000006158 6 1 0.000023103 0.000001480 0.000012190 7 6 0.000151008 -0.000042765 0.000050834 8 6 0.000000445 0.000012066 0.000026884 9 1 0.000024836 0.000005971 0.000024715 10 6 -0.000029722 -0.000036373 -0.000043880 11 6 0.000047767 -0.000055048 -0.000013753 12 1 -0.000005078 0.000004967 0.000001242 13 1 -0.000013490 -0.000000055 -0.000007047 14 1 0.000001243 -0.000007934 -0.000003660 15 8 -0.000528910 0.000090480 -0.000117155 16 8 0.000184384 -0.000214104 -0.000134035 17 16 -0.000605940 0.000077117 -0.000453016 18 1 0.000022808 0.000006563 0.000014971 19 1 0.000012517 0.000007713 0.000022041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605940 RMS 0.000148657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019807414 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 9.15982 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439729 1.870479 1.248211 2 6 0 1.165017 0.872302 0.716268 3 6 0 0.772021 -0.557215 0.831225 4 6 0 -0.305616 -0.961874 1.525076 5 1 0 2.687251 2.224161 -0.082681 6 1 0 0.709448 2.913235 1.160141 7 6 0 2.399837 1.173581 -0.028016 8 6 0 1.620798 -1.544269 0.141427 9 1 0 -0.950769 -0.295713 2.079176 10 6 0 2.730470 -1.187159 -0.533419 11 6 0 3.135149 0.211061 -0.616900 12 1 0 1.309799 -2.586222 0.215594 13 1 0 3.361037 -1.920089 -1.034883 14 1 0 4.045904 0.436447 -1.168719 15 8 0 -1.916644 1.246507 -0.852829 16 8 0 -3.208399 -0.938070 -0.218533 17 16 0 -2.241690 -0.123776 -0.840848 18 1 0 -0.482255 1.722021 1.792223 19 1 0 -0.602046 -1.996633 1.616856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343639 0.000000 3 C 2.485557 1.487003 0.000000 4 C 2.941838 2.486188 1.344053 0.000000 5 H 2.635853 2.187016 3.498483 4.657569 0.000000 6 H 1.080669 2.137750 3.486564 4.022437 2.435392 7 C 2.440583 1.472925 2.526605 3.780441 1.090557 8 C 3.778941 2.525469 1.473268 2.442282 3.922832 9 H 2.704880 2.774586 2.143308 1.080287 4.925301 10 C 4.215548 2.872932 2.468725 3.675047 3.441240 11 C 3.673908 2.469007 2.876055 4.219325 2.130394 12 H 4.656769 3.497573 2.187481 2.638714 5.012597 13 H 5.302354 3.960616 3.470272 4.573391 4.305286 14 H 4.571925 3.470253 3.963011 5.305427 2.494261 15 O 3.218106 3.478324 3.649435 3.623092 4.769150 16 O 4.831990 4.824736 4.134101 3.386280 6.691551 17 S 3.940967 3.875879 3.473636 3.169919 5.511995 18 H 1.080760 2.143177 2.773381 2.702936 3.716609 19 H 4.021909 3.487744 2.139440 1.080288 5.614536 6 7 8 9 10 6 H 0.000000 7 C 2.701023 0.000000 8 C 4.662368 2.832370 0.000000 9 H 3.728042 4.222043 3.453509 0.000000 10 C 4.875028 2.436768 1.346966 4.601288 0.000000 11 C 4.042728 1.346816 2.439160 4.921420 1.457995 12 H 5.612185 3.922199 1.089902 3.718808 2.129954 13 H 5.933807 3.392415 2.133864 5.561262 1.089159 14 H 4.763402 2.134035 3.394239 6.004301 2.184049 15 O 3.704915 4.395184 4.614160 3.450799 5.255514 16 O 5.664170 5.995639 4.880389 3.284659 5.952426 17 S 4.683653 4.887494 4.231014 3.197277 5.093886 18 H 1.799632 3.452609 4.220973 2.091196 4.918693 19 H 5.102491 4.665529 2.706024 1.796796 4.047790 11 12 13 14 15 11 C 0.000000 12 H 3.442345 0.000000 13 H 2.183468 2.492991 0.000000 14 H 1.088475 4.305708 2.457686 0.000000 15 O 5.162212 5.122624 6.157466 6.025609 0.000000 16 O 6.459087 4.828974 6.692405 7.444265 2.615978 17 S 5.391908 4.448908 5.886844 6.321012 1.408358 18 H 4.601357 4.925259 6.002365 5.560944 3.046291 19 H 4.881620 2.442602 4.769026 5.939929 4.283162 16 17 18 19 16 O 0.000000 17 S 1.408858 0.000000 18 H 4.307097 3.665466 0.000000 19 H 3.358911 3.498047 3.724714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277197 0.5768837 0.5239700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7480424378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000466 0.000056 0.000387 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127650903725E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211255 0.000037478 0.000126298 2 6 0.000154966 0.000013443 0.000099848 3 6 0.000107266 0.000018980 0.000125414 4 6 0.000182080 0.000065101 0.000226155 5 1 0.000016103 -0.000007100 0.000005475 6 1 0.000020665 0.000001453 0.000010156 7 6 0.000139119 -0.000041717 0.000045468 8 6 0.000002421 0.000009767 0.000028690 9 1 0.000024679 0.000004924 0.000023980 10 6 -0.000028071 -0.000035192 -0.000039572 11 6 0.000043175 -0.000052218 -0.000013448 12 1 -0.000004501 0.000004528 0.000001593 13 1 -0.000012869 0.000000125 -0.000006317 14 1 0.000000930 -0.000007436 -0.000003460 15 8 -0.000501853 0.000087101 -0.000097956 16 8 0.000190662 -0.000192928 -0.000136672 17 16 -0.000579522 0.000080916 -0.000430558 18 1 0.000020633 0.000005963 0.000013073 19 1 0.000012860 0.000006814 0.000021832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579522 RMS 0.000141267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021690074 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 9.42923 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449532 1.872325 1.254031 2 6 0 1.172250 0.872926 0.720959 3 6 0 0.777338 -0.555981 0.837163 4 6 0 -0.297149 -0.959135 1.536625 5 1 0 2.696350 2.221836 -0.079470 6 1 0 0.720884 2.914603 1.165636 7 6 0 2.406207 1.171973 -0.025717 8 6 0 1.621039 -1.544170 0.142742 9 1 0 -0.939090 -0.291823 2.093061 10 6 0 2.729297 -1.188940 -0.535386 11 6 0 3.137488 0.208343 -0.617785 12 1 0 1.307469 -2.585402 0.216303 13 1 0 3.356130 -1.922682 -1.040292 14 1 0 4.047531 0.432088 -1.171453 15 8 0 -1.934248 1.250642 -0.856248 16 8 0 -3.204059 -0.947407 -0.221854 17 16 0 -2.250935 -0.121443 -0.849380 18 1 0 -0.471676 1.725329 1.799737 19 1 0 -0.595031 -1.993383 1.629363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343610 0.000000 3 C 2.485540 1.487022 0.000000 4 C 2.941863 2.486139 1.343987 0.000000 5 H 2.636016 2.187036 3.498442 4.657400 0.000000 6 H 1.080642 2.137736 3.486550 4.022420 2.435710 7 C 2.440661 1.472958 2.526580 3.780300 1.090543 8 C 3.778867 2.525490 1.473285 2.442257 3.922815 9 H 2.704769 2.774357 2.143172 1.080285 4.924916 10 C 4.215530 2.872993 2.468739 3.674971 3.441270 11 C 3.673914 2.469021 2.876000 4.219149 2.130385 12 H 4.656637 3.497570 2.187477 2.638711 5.012586 13 H 5.302294 3.960652 3.470285 4.573333 4.305290 14 H 4.571964 3.470274 3.962951 5.305226 2.494256 15 O 3.243790 3.504366 3.672088 3.645414 4.794689 16 O 4.845395 4.832659 4.138389 3.397427 6.699195 17 S 3.961309 3.895244 3.493378 3.195625 5.528051 18 H 1.080753 2.143093 2.773258 2.702967 3.716764 19 H 4.021901 3.487722 2.139416 1.080280 5.614390 6 7 8 9 10 6 H 0.000000 7 C 2.701184 0.000000 8 C 4.662322 2.832368 0.000000 9 H 3.727840 4.221722 3.453459 0.000000 10 C 4.875066 2.436814 1.346953 4.601154 0.000000 11 C 4.042822 1.346811 2.439123 4.921112 1.458016 12 H 5.612073 3.922202 1.089909 3.718838 2.129962 13 H 5.933799 3.392434 2.133866 5.561162 1.089141 14 H 4.763554 2.134030 3.394196 6.003956 2.184045 15 O 3.729142 4.419901 4.631309 3.473897 5.272871 16 O 5.678506 6.000445 4.875513 3.304347 5.946542 17 S 4.702081 4.903093 4.242716 3.226131 5.103024 18 H 1.799627 3.452637 4.220748 2.091271 4.918536 19 H 5.102450 4.665426 2.706067 1.796859 4.047767 11 12 13 14 15 11 C 0.000000 12 H 3.442337 0.000000 13 H 2.183480 2.493039 0.000000 14 H 1.088479 4.305700 2.457678 0.000000 15 O 5.183219 5.135594 6.171868 6.045748 0.000000 16 O 6.458153 4.819636 6.682596 7.442466 2.616543 17 S 5.403471 4.457467 5.892375 6.330940 1.408175 18 H 4.601275 4.924939 6.002154 5.560906 3.068990 19 H 4.881493 2.442689 4.769038 5.939769 4.300635 16 17 18 19 16 O 0.000000 17 S 1.408706 0.000000 18 H 4.323918 3.687024 0.000000 19 H 3.365724 3.519992 3.724656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192278 0.5740430 0.5220118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4500440095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128303779274E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190594 0.000033527 0.000109195 2 6 0.000143490 0.000009825 0.000091255 3 6 0.000101620 0.000013675 0.000122870 4 6 0.000180792 0.000057825 0.000220711 5 1 0.000014793 -0.000006747 0.000004870 6 1 0.000018426 0.000001399 0.000008303 7 6 0.000128277 -0.000040707 0.000040672 8 6 0.000004153 0.000007622 0.000030227 9 1 0.000024530 0.000003976 0.000023190 10 6 -0.000026551 -0.000034197 -0.000035597 11 6 0.000039109 -0.000049721 -0.000013061 12 1 -0.000003982 0.000004116 0.000001898 13 1 -0.000012289 0.000000269 -0.000005647 14 1 0.000000674 -0.000006990 -0.000003262 15 8 -0.000477414 0.000083590 -0.000080905 16 8 0.000196242 -0.000173266 -0.000139627 17 16 -0.000554264 0.000084360 -0.000408018 18 1 0.000018613 0.000005423 0.000011337 19 1 0.000013187 0.000006022 0.000021589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554264 RMS 0.000134452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023670521 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 9.69863 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458861 1.874051 1.259302 2 6 0 1.179296 0.873436 0.725485 3 6 0 0.782736 -0.554903 0.843233 4 6 0 -0.288375 -0.956637 1.548548 5 1 0 2.705173 2.219472 -0.076449 6 1 0 0.731632 2.915880 1.170316 7 6 0 2.412393 1.170314 -0.023536 8 6 0 1.621373 -1.544174 0.144200 9 1 0 -0.927031 -0.288229 2.107440 10 6 0 2.728149 -1.190757 -0.537266 11 6 0 3.139737 0.205608 -0.618682 12 1 0 1.305319 -2.584698 0.217230 13 1 0 3.351276 -1.925270 -1.045588 14 1 0 4.049059 0.427752 -1.174183 15 8 0 -1.951886 1.254944 -0.859230 16 8 0 -3.199347 -0.956651 -0.225389 17 16 0 -2.260170 -0.118896 -0.857972 18 1 0 -0.461623 1.728482 1.806595 19 1 0 -0.587534 -1.990409 1.642404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343584 0.000000 3 C 2.485523 1.487036 0.000000 4 C 2.941908 2.486093 1.343926 0.000000 5 H 2.636183 2.187056 3.498391 4.657211 0.000000 6 H 1.080616 2.137723 3.486536 4.022421 2.436036 7 C 2.440738 1.472989 2.526548 3.780147 1.090529 8 C 3.778776 2.525502 1.473301 2.442239 3.922797 9 H 2.704716 2.774144 2.143044 1.080283 4.924514 10 C 4.215492 2.873043 2.468749 3.674894 3.441300 11 C 3.673911 2.469030 2.875939 4.218963 2.130379 12 H 4.656484 3.497555 2.187473 2.638721 5.012573 13 H 5.302208 3.960675 3.470295 4.573275 4.305295 14 H 4.571996 3.470290 3.962883 5.305010 2.494256 15 O 3.268513 3.530038 3.694873 3.668209 4.819881 16 O 4.857949 4.840030 4.142504 3.408902 6.706213 17 S 3.980932 3.914331 3.513329 3.221975 5.543769 18 H 1.080746 2.143016 2.773146 2.703048 3.716924 19 H 4.021910 3.487697 2.139390 1.080273 5.614221 6 7 8 9 10 6 H 0.000000 7 C 2.701340 0.000000 8 C 4.662257 2.832365 0.000000 9 H 3.727691 4.221392 3.453415 0.000000 10 C 4.875078 2.436858 1.346942 4.601018 0.000000 11 C 4.042903 1.346806 2.439088 4.920794 1.458035 12 H 5.611938 3.922205 1.089915 3.718877 2.129972 13 H 5.933759 3.392452 2.133868 5.561060 1.089122 14 H 4.763694 2.134025 3.394154 6.003594 2.184041 15 O 3.752205 4.444376 4.648668 3.497548 5.290354 16 O 5.691844 6.004694 4.870434 3.324500 5.940310 17 S 4.719608 4.918454 4.254662 3.255703 5.112247 18 H 1.799618 3.452665 4.220510 2.091467 4.918362 19 H 5.102425 4.665306 2.706107 1.796923 4.047735 11 12 13 14 15 11 C 0.000000 12 H 3.442331 0.000000 13 H 2.183492 2.493089 0.000000 14 H 1.088483 4.305693 2.457671 0.000000 15 O 5.204190 5.148883 6.186438 6.065870 0.000000 16 O 6.456741 4.810246 6.672451 7.440173 2.617072 17 S 5.414938 4.466425 5.898009 6.340756 1.408005 18 H 4.601185 4.924600 6.001920 5.560862 3.090590 19 H 4.881347 2.442784 4.769042 5.939584 4.318790 16 17 18 19 16 O 0.000000 17 S 1.408562 0.000000 18 H 4.339819 3.707761 0.000000 19 H 3.373259 3.542902 3.724642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108064 0.5712545 0.5200803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1567876439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128923207859E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171695 0.000029969 0.000093527 2 6 0.000132787 0.000006632 0.000083302 3 6 0.000096012 0.000008948 0.000120272 4 6 0.000179209 0.000051471 0.000214708 5 1 0.000013603 -0.000006415 0.000004331 6 1 0.000016387 0.000001308 0.000006632 7 6 0.000118384 -0.000039718 0.000036364 8 6 0.000005620 0.000005646 0.000031480 9 1 0.000024346 0.000003134 0.000022318 10 6 -0.000025142 -0.000033361 -0.000031871 11 6 0.000035537 -0.000047536 -0.000012567 12 1 -0.000003521 0.000003731 0.000002159 13 1 -0.000011738 0.000000375 -0.000005023 14 1 0.000000469 -0.000006596 -0.000003061 15 8 -0.000455390 0.000079841 -0.000065818 16 8 0.000201066 -0.000155024 -0.000142781 17 16 -0.000529535 0.000087310 -0.000384994 18 1 0.000016755 0.000004936 0.000009756 19 1 0.000013456 0.000005349 0.000021265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529535 RMS 0.000128072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025738267 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 9.96803 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467719 1.875661 1.264023 2 6 0 1.186151 0.873836 0.729838 3 6 0 0.788201 -0.553976 0.849415 4 6 0 -0.279322 -0.954367 1.560799 5 1 0 2.713727 2.217069 -0.073613 6 1 0 0.741703 2.917074 1.174194 7 6 0 2.418397 1.168602 -0.021469 8 6 0 1.621795 -1.544279 0.145796 9 1 0 -0.914627 -0.284911 2.122248 10 6 0 2.727026 -1.192613 -0.539054 11 6 0 3.141901 0.202849 -0.619584 12 1 0 1.303338 -2.584109 0.218368 13 1 0 3.346478 -1.927860 -1.050755 14 1 0 4.050499 0.423431 -1.176895 15 8 0 -1.969584 1.259412 -0.861793 16 8 0 -3.194262 -0.965805 -0.229158 17 16 0 -2.269370 -0.116139 -0.866582 18 1 0 -0.452097 1.731488 1.812793 19 1 0 -0.579588 -1.987695 1.655932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343559 0.000000 3 C 2.485507 1.487047 0.000000 4 C 2.941973 2.486048 1.343869 0.000000 5 H 2.636357 2.187075 3.498331 4.657000 0.000000 6 H 1.080591 2.137711 3.486522 4.022438 2.436372 7 C 2.440813 1.473018 2.526510 3.779981 1.090514 8 C 3.778666 2.525504 1.473315 2.442227 3.922778 9 H 2.704719 2.773944 2.142924 1.080282 4.924090 10 C 4.215432 2.873082 2.468754 3.674816 3.441329 11 C 3.673898 2.469033 2.875873 4.218766 2.130374 12 H 4.656308 3.497530 2.187470 2.638748 5.012559 13 H 5.302097 3.960685 3.470301 4.573219 4.305301 14 H 4.572020 3.470301 3.962808 5.304776 2.494259 15 O 3.292309 3.555365 3.717794 3.691444 4.844764 16 O 4.869664 4.846851 4.146436 3.420665 6.712615 17 S 3.999800 3.933094 3.533424 3.248860 5.559129 18 H 1.080738 2.142945 2.773046 2.703178 3.717089 19 H 4.021936 3.487670 2.139361 1.080267 5.614026 6 7 8 9 10 6 H 0.000000 7 C 2.701494 0.000000 8 C 4.662171 2.832362 0.000000 9 H 3.727592 4.221051 3.453376 0.000000 10 C 4.875065 2.436900 1.346931 4.600879 0.000000 11 C 4.042970 1.346802 2.439054 4.920465 1.458055 12 H 5.611778 3.922208 1.089921 3.718929 2.129984 13 H 5.933687 3.392468 2.133870 5.560957 1.089104 14 H 4.763823 2.134021 3.394112 6.003213 2.184038 15 O 3.774144 4.468643 4.666254 3.521700 5.307988 16 O 5.704206 6.008392 4.865144 3.345065 5.933728 17 S 4.736212 4.933552 4.266809 3.285866 5.121528 18 H 1.799605 3.452694 4.220256 2.091785 4.918168 19 H 5.102415 4.665169 2.706144 1.796990 4.047693 11 12 13 14 15 11 C 0.000000 12 H 3.442326 0.000000 13 H 2.183503 2.493142 0.000000 14 H 1.088486 4.305688 2.457667 0.000000 15 O 5.225157 5.162501 6.201204 6.086013 0.000000 16 O 6.454854 4.800791 6.661970 7.437388 2.617567 17 S 5.426289 4.475738 5.903728 6.350447 1.407848 18 H 4.601088 4.924238 6.001659 5.560811 3.111114 19 H 4.881182 2.442890 4.769039 5.939372 4.337595 16 17 18 19 16 O 0.000000 17 S 1.408427 0.000000 18 H 4.354816 3.727634 0.000000 19 H 3.381471 3.566674 3.724672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024748 0.5685214 0.5181761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8685136936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129511566491E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154515 0.000026769 0.000079241 2 6 0.000122773 0.000003894 0.000075925 3 6 0.000090381 0.000004846 0.000117423 4 6 0.000176980 0.000046028 0.000207862 5 1 0.000012522 -0.000006105 0.000003843 6 1 0.000014544 0.000001176 0.000005138 7 6 0.000109351 -0.000038743 0.000032476 8 6 0.000006793 0.000003850 0.000032450 9 1 0.000024083 0.000002401 0.000021343 10 6 -0.000023809 -0.000032657 -0.000028322 11 6 0.000032415 -0.000045637 -0.000011957 12 1 -0.000003117 0.000003380 0.000002377 13 1 -0.000011205 0.000000444 -0.000004434 14 1 0.000000310 -0.000006252 -0.000002855 15 8 -0.000435550 0.000075708 -0.000052471 16 8 0.000205106 -0.000138063 -0.000146039 17 16 -0.000504789 0.000089663 -0.000361150 18 1 0.000015060 0.000004502 0.000008319 19 1 0.000013638 0.000004797 0.000020832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504789 RMS 0.000121993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027900471 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 10.23744 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476117 1.877166 1.268202 2 6 0 1.192817 0.874134 0.734012 3 6 0 0.793717 -0.553189 0.855684 4 6 0 -0.270028 -0.952301 1.573318 5 1 0 2.722029 2.214622 -0.070959 6 1 0 0.751122 2.918191 1.177294 7 6 0 2.424231 1.166835 -0.019515 8 6 0 1.622295 -1.544485 0.147525 9 1 0 -0.901925 -0.281839 2.137404 10 6 0 2.725930 -1.194517 -0.540742 11 6 0 3.143990 0.200060 -0.620481 12 1 0 1.301511 -2.583632 0.219712 13 1 0 3.341741 -1.930467 -1.055777 14 1 0 4.051869 0.419109 -1.179572 15 8 0 -1.987382 1.264046 -0.863951 16 8 0 -3.188800 -0.974883 -0.233181 17 16 0 -2.278504 -0.113181 -0.875162 18 1 0 -0.443087 1.734363 1.818337 19 1 0 -0.571240 -1.985216 1.669882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343536 0.000000 3 C 2.485492 1.487056 0.000000 4 C 2.942059 2.486004 1.343817 0.000000 5 H 2.636541 2.187093 3.498261 4.656764 0.000000 6 H 1.080567 2.137700 3.486506 4.022473 2.436723 7 C 2.440888 1.473044 2.526466 3.779800 1.090499 8 C 3.778536 2.525498 1.473328 2.442223 3.922759 9 H 2.704777 2.773757 2.142812 1.080281 4.923640 10 C 4.215350 2.873109 2.468755 3.674736 3.441358 11 C 3.673875 2.469030 2.875800 4.218555 2.130373 12 H 4.656106 3.497494 2.187467 2.638792 5.012545 13 H 5.301957 3.960683 3.470303 4.573164 4.305307 14 H 4.572038 3.470307 3.962724 5.304523 2.494267 15 O 3.315240 3.580388 3.740855 3.715074 4.869392 16 O 4.880569 4.853132 4.150168 3.432664 6.718419 17 S 4.017888 3.951493 3.553586 3.276149 5.574113 18 H 1.080730 2.142880 2.772955 2.703358 3.717264 19 H 4.021977 3.487640 2.139329 1.080262 5.613804 6 7 8 9 10 6 H 0.000000 7 C 2.701647 0.000000 8 C 4.662064 2.832359 0.000000 9 H 3.727542 4.220696 3.453343 0.000000 10 C 4.875026 2.436941 1.346922 4.600737 0.000000 11 C 4.043025 1.346799 2.439021 4.920121 1.458073 12 H 5.611590 3.922210 1.089927 3.718995 2.130000 13 H 5.933582 3.392483 2.133873 5.560853 1.089085 14 H 4.763944 2.134017 3.394071 6.002811 2.184035 15 O 3.795034 4.492756 4.684089 3.546281 5.325815 16 O 5.715632 6.011549 4.859632 3.365974 5.926792 17 S 4.751887 4.948362 4.279106 3.316469 5.130836 18 H 1.799590 3.452725 4.219983 2.092225 4.917953 19 H 5.102419 4.665012 2.706180 1.797059 4.047641 11 12 13 14 15 11 C 0.000000 12 H 3.442324 0.000000 13 H 2.183513 2.493198 0.000000 14 H 1.088489 4.305684 2.457664 0.000000 15 O 5.246172 5.176462 6.216210 6.106233 0.000000 16 O 6.452497 4.791250 6.651148 7.434121 2.618029 17 S 5.437502 4.485352 5.909510 6.360001 1.407704 18 H 4.600983 4.923851 6.001370 5.560754 3.130609 19 H 4.880997 2.443009 4.769029 5.939133 4.357002 16 17 18 19 16 O 0.000000 17 S 1.408299 0.000000 18 H 4.368945 3.746613 0.000000 19 H 3.390286 3.591171 3.724745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942542 0.5658462 0.5162991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5854383549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000444 0.000013 0.000373 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130070567917E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138984 0.000023904 0.000066275 2 6 0.000113363 0.000001617 0.000069037 3 6 0.000084684 0.000001406 0.000114163 4 6 0.000173813 0.000041464 0.000199975 5 1 0.000011539 -0.000005819 0.000003402 6 1 0.000012893 0.000001007 0.000003816 7 6 0.000101090 -0.000037776 0.000028932 8 6 0.000007661 0.000002238 0.000033125 9 1 0.000023707 0.000001781 0.000020257 10 6 -0.000022522 -0.000032064 -0.000024889 11 6 0.000029699 -0.000043991 -0.000011224 12 1 -0.000002763 0.000003062 0.000002558 13 1 -0.000010677 0.000000475 -0.000003864 14 1 0.000000194 -0.000005954 -0.000002639 15 8 -0.000417639 0.000071046 -0.000040612 16 8 0.000208346 -0.000122232 -0.000149316 17 16 -0.000479600 0.000091358 -0.000336275 18 1 0.000013526 0.000004114 0.000007015 19 1 0.000013701 0.000004364 0.000020263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479600 RMS 0.000116104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174819 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 10.50685 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484079 1.878577 1.271854 2 6 0 1.199299 0.874339 0.738002 3 6 0 0.799266 -0.552529 0.862011 4 6 0 -0.260541 -0.950409 1.586036 5 1 0 2.730101 2.212129 -0.068484 6 1 0 0.759933 2.919240 1.179652 7 6 0 2.429908 1.165010 -0.017672 8 6 0 1.622860 -1.544789 0.149380 9 1 0 -0.888983 -0.278973 2.152815 10 6 0 2.724861 -1.196477 -0.542320 11 6 0 3.146017 0.197227 -0.621363 12 1 0 1.299816 -2.583264 0.221255 13 1 0 3.337070 -1.933107 -1.060628 14 1 0 4.053186 0.414766 -1.182198 15 8 0 -2.005330 1.268844 -0.865716 16 8 0 -3.182958 -0.983901 -0.237484 17 16 0 -2.287538 -0.110032 -0.883664 18 1 0 -0.434572 1.737123 1.823245 19 1 0 -0.562555 -1.982939 1.684174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343514 0.000000 3 C 2.485476 1.487063 0.000000 4 C 2.942165 2.485960 1.343768 0.000000 5 H 2.636736 2.187112 3.498182 4.656503 0.000000 6 H 1.080544 2.137689 3.486491 4.022524 2.437090 7 C 2.440964 1.473069 2.526416 3.779602 1.090484 8 C 3.778387 2.525482 1.473340 2.442226 3.922739 9 H 2.704887 2.773580 2.142707 1.080279 4.923162 10 C 4.215245 2.873125 2.468751 3.674653 3.441387 11 C 3.673843 2.469021 2.875721 4.218331 2.130373 12 H 4.655879 3.497449 2.187465 2.638855 5.012530 13 H 5.301789 3.960668 3.470301 4.573110 4.305316 14 H 4.572050 3.470309 3.962631 5.304249 2.494279 15 O 3.337385 3.605161 3.764066 3.739045 4.893840 16 O 4.890709 4.858888 4.153682 3.444831 6.723647 17 S 4.035181 3.969486 3.573729 3.303689 5.588708 18 H 1.080722 2.142821 2.772874 2.703587 3.717448 19 H 4.022034 3.487607 2.139294 1.080260 5.613554 6 7 8 9 10 6 H 0.000000 7 C 2.701800 0.000000 8 C 4.661937 2.832357 0.000000 9 H 3.727538 4.220325 3.453317 0.000000 10 C 4.874962 2.436981 1.346914 4.600591 0.000000 11 C 4.043068 1.346795 2.438990 4.919761 1.458092 12 H 5.611376 3.922213 1.089933 3.719075 2.130018 13 H 5.933444 3.392496 2.133876 5.560747 1.089067 14 H 4.764057 2.134014 3.394030 6.002384 2.184032 15 O 3.814972 4.516779 4.702203 3.571204 5.343885 16 O 5.726182 6.014183 4.853879 3.387148 5.919497 17 S 4.766638 4.962859 4.291494 3.347342 5.140139 18 H 1.799571 3.452757 4.219692 2.092785 4.917716 19 H 5.102438 4.664836 2.706216 1.797131 4.047580 11 12 13 14 15 11 C 0.000000 12 H 3.442324 0.000000 13 H 2.183524 2.493258 0.000000 14 H 1.088492 4.305683 2.457663 0.000000 15 O 5.267300 5.190783 6.231510 6.126600 0.000000 16 O 6.449678 4.781596 6.639979 7.430379 2.618461 17 S 5.448553 4.495200 5.915330 6.369405 1.407573 18 H 4.600870 4.923435 6.001050 5.560691 3.149138 19 H 4.880792 2.443143 4.769015 5.938867 4.376942 16 17 18 19 16 O 0.000000 17 S 1.408180 0.000000 18 H 4.382259 3.764680 0.000000 19 H 3.399611 3.616232 3.724860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861675 0.5632315 0.5144489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3077609086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000438 0.000004 0.000367 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130601358950E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125010 0.000021359 0.000054554 2 6 0.000104499 -0.000000197 0.000062561 3 6 0.000078911 -0.000001371 0.000110375 4 6 0.000169499 0.000037723 0.000190964 5 1 0.000010640 -0.000005557 0.000002993 6 1 0.000011425 0.000000810 0.000002659 7 6 0.000093511 -0.000036801 0.000025673 8 6 0.000008222 0.000000813 0.000033505 9 1 0.000023191 0.000001273 0.000019060 10 6 -0.000021251 -0.000031557 -0.000021530 11 6 0.000027360 -0.000042571 -0.000010357 12 1 -0.000002462 0.000002780 0.000002699 13 1 -0.000010145 0.000000469 -0.000003310 14 1 0.000000116 -0.000005698 -0.000002414 15 8 -0.000401391 0.000065697 -0.000029982 16 8 0.000210787 -0.000107376 -0.000152532 17 16 -0.000453693 0.000092391 -0.000310302 18 1 0.000012146 0.000003773 0.000005832 19 1 0.000013626 0.000004039 0.000019550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453693 RMS 0.000110328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032590382 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 10.77625 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491636 1.879910 1.274996 2 6 0 1.205605 0.874461 0.741801 3 6 0 0.804825 -0.551977 0.868365 4 6 0 -0.250918 -0.948655 1.598874 5 1 0 2.737969 2.209584 -0.066187 6 1 0 0.768189 2.920231 1.181306 7 6 0 2.435444 1.163126 -0.015940 8 6 0 1.623477 -1.545188 0.151355 9 1 0 -0.875866 -0.276266 2.168377 10 6 0 2.723823 -1.198504 -0.543775 11 6 0 3.147995 0.194339 -0.622219 12 1 0 1.298230 -2.582997 0.222991 13 1 0 3.332471 -1.935800 -1.065283 14 1 0 4.054473 0.410379 -1.184753 15 8 0 -2.023489 1.273806 -0.867093 16 8 0 -3.176728 -0.992882 -0.242091 17 16 0 -2.296437 -0.106703 -0.892038 18 1 0 -0.426521 1.739793 1.827534 19 1 0 -0.553606 -1.980823 1.698717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.485460 1.487067 0.000000 4 C 2.942289 2.485918 1.343722 0.000000 5 H 2.636943 2.187130 3.498093 4.656217 0.000000 6 H 1.080522 2.137679 3.486475 4.022589 2.437477 7 C 2.441041 1.473093 2.526359 3.779389 1.090469 8 C 3.778217 2.525459 1.473351 2.442237 3.922720 9 H 2.705048 2.773412 2.142608 1.080278 4.922655 10 C 4.215118 2.873130 2.468743 3.674568 3.441418 11 C 3.673801 2.469007 2.875635 4.218092 2.130377 12 H 4.655625 3.497394 2.187464 2.638937 5.012515 13 H 5.301592 3.960641 3.470296 4.573058 4.305326 14 H 4.572055 3.470307 3.962529 5.303955 2.494296 15 O 3.358834 3.629747 3.787434 3.763288 4.918193 16 O 4.900140 4.864139 4.156954 3.457090 6.728326 17 S 4.051668 3.987030 3.593760 3.331317 5.602898 18 H 1.080714 2.142767 2.772802 2.703864 3.717645 19 H 4.022105 3.487572 2.139257 1.080259 5.613276 6 7 8 9 10 6 H 0.000000 7 C 2.701954 0.000000 8 C 4.661790 2.832356 0.000000 9 H 3.727575 4.219936 3.453297 0.000000 10 C 4.874873 2.437020 1.346906 4.600441 0.000000 11 C 4.043101 1.346793 2.438960 4.919385 1.458111 12 H 5.611135 3.922216 1.089939 3.719171 2.130039 13 H 5.933274 3.392509 2.133880 5.560639 1.089049 14 H 4.764164 2.134012 3.393989 6.001933 2.184029 15 O 3.834074 4.540793 4.720628 3.596365 5.362259 16 O 5.735928 6.016310 4.847867 3.408498 5.911835 17 S 4.780483 4.977018 4.303909 3.378300 5.149400 18 H 1.799549 3.452793 4.219380 2.093461 4.917455 19 H 5.102469 4.664642 2.706252 1.797205 4.047510 11 12 13 14 15 11 C 0.000000 12 H 3.442326 0.000000 13 H 2.183536 2.493321 0.000000 14 H 1.088494 4.305684 2.457664 0.000000 15 O 5.288616 5.205481 6.247171 6.147197 0.000000 16 O 6.446403 4.771793 6.628454 7.426171 2.618866 17 S 5.459420 4.505213 5.921166 6.378644 1.407454 18 H 4.600748 4.922991 6.000699 5.560622 3.166775 19 H 4.880566 2.443293 4.768995 5.938572 4.397334 16 17 18 19 16 O 0.000000 17 S 1.408068 0.000000 18 H 4.394826 3.781825 0.000000 19 H 3.409330 3.641675 3.725014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782390 0.5606800 0.5126245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0356816022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131104665552E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112484 0.000019129 0.000043997 2 6 0.000096130 -0.000001574 0.000056419 3 6 0.000073075 -0.000003489 0.000105990 4 6 0.000163921 0.000034737 0.000180843 5 1 0.000009817 -0.000005316 0.000002616 6 1 0.000010130 0.000000596 0.000001654 7 6 0.000086536 -0.000035807 0.000022653 8 6 0.000008470 -0.000000430 0.000033592 9 1 0.000022521 0.000000873 0.000017766 10 6 -0.000019972 -0.000031111 -0.000018225 11 6 0.000025362 -0.000041351 -0.000009363 12 1 -0.000002206 0.000002533 0.000002805 13 1 -0.000009601 0.000000427 -0.000002768 14 1 0.000000073 -0.000005482 -0.000002176 15 8 -0.000386545 0.000059486 -0.000020325 16 8 0.000212451 -0.000093333 -0.000155625 17 16 -0.000426960 0.000092821 -0.000283314 18 1 0.000010914 0.000003476 0.000004766 19 1 0.000013401 0.000003814 0.000018696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426960 RMS 0.000104621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035191817 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.04566 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498823 1.881180 1.277645 2 6 0 1.211744 0.874512 0.745401 3 6 0 0.810370 -0.551516 0.874713 4 6 0 -0.241220 -0.947001 1.611752 5 1 0 2.745662 2.206981 -0.064071 6 1 0 0.775949 2.921177 1.182296 7 6 0 2.440857 1.161177 -0.014317 8 6 0 1.624130 -1.545677 0.153443 9 1 0 -0.862648 -0.273666 2.183980 10 6 0 2.722816 -1.200608 -0.545095 11 6 0 3.149940 0.191380 -0.623038 12 1 0 1.296725 -2.582825 0.224913 13 1 0 3.327949 -1.938568 -1.069709 14 1 0 4.055752 0.405921 -1.187220 15 8 0 -2.041926 1.278929 -0.868080 16 8 0 -3.170101 -1.001851 -0.247031 17 16 0 -2.305162 -0.103206 -0.900237 18 1 0 -0.418900 1.742400 1.831225 19 1 0 -0.544477 -1.978825 1.713419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343473 0.000000 3 C 2.485443 1.487071 0.000000 4 C 2.942431 2.485876 1.343680 0.000000 5 H 2.637164 2.187149 3.497996 4.655904 0.000000 6 H 1.080502 2.137670 3.486458 4.022669 2.437884 7 C 2.441120 1.473114 2.526297 3.779159 1.090453 8 C 3.778028 2.525429 1.473360 2.442255 3.922701 9 H 2.705256 2.773252 2.142515 1.080277 4.922118 10 C 4.214967 2.873125 2.468730 3.674481 3.441449 11 C 3.673750 2.468987 2.875541 4.217838 2.130382 12 H 4.655345 3.497329 2.187464 2.639037 5.012501 13 H 5.301367 3.960601 3.470287 4.573007 4.305338 14 H 4.572056 3.470300 3.962418 5.303641 2.494317 15 O 3.379681 3.654209 3.810965 3.787727 4.942541 16 O 4.908921 4.868905 4.159960 3.469356 6.732483 17 S 4.067344 4.004084 3.613581 3.358859 5.616668 18 H 1.080706 2.142718 2.772737 2.704185 3.717853 19 H 4.022190 3.487535 2.139217 1.080260 5.612972 6 7 8 9 10 6 H 0.000000 7 C 2.702111 0.000000 8 C 4.661623 2.832356 0.000000 9 H 3.727653 4.219530 3.453282 0.000000 10 C 4.874760 2.437059 1.346900 4.600286 0.000000 11 C 4.043124 1.346790 2.438931 4.918992 1.458130 12 H 5.610867 3.922221 1.089945 3.719281 2.130064 13 H 5.933072 3.392521 2.133884 5.560530 1.089031 14 H 4.764266 2.134010 3.393949 6.001457 2.184028 15 O 3.852459 4.564879 4.739396 3.621647 5.381003 16 O 5.744949 6.017948 4.841568 3.429928 5.903797 17 S 4.793442 4.990813 4.316283 3.409149 5.158583 18 H 1.799524 3.452832 4.219048 2.094247 4.917171 19 H 5.102512 4.664429 2.706289 1.797283 4.047432 11 12 13 14 15 11 C 0.000000 12 H 3.442331 0.000000 13 H 2.183548 2.493388 0.000000 14 H 1.088497 4.305688 2.457668 0.000000 15 O 5.310205 5.220572 6.263265 6.168117 0.000000 16 O 6.442678 4.761801 6.616562 7.421505 2.619244 17 S 5.470078 4.515314 5.926989 6.387707 1.407347 18 H 4.600617 4.922517 6.000317 5.560548 3.183594 19 H 4.880321 2.443459 4.768972 5.938251 4.418082 16 17 18 19 16 O 0.000000 17 S 1.407964 0.000000 18 H 4.406719 3.798043 0.000000 19 H 3.419319 3.667308 3.725206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704944 0.5581946 0.5108250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7694284963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131580961288E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101290 0.000017209 0.000034512 2 6 0.000088223 -0.000002534 0.000050579 3 6 0.000067201 -0.000004975 0.000100994 4 6 0.000157071 0.000032421 0.000169736 5 1 0.000009062 -0.000005097 0.000002262 6 1 0.000008997 0.000000376 0.000000791 7 6 0.000080109 -0.000034792 0.000019842 8 6 0.000008422 -0.000001497 0.000033388 9 1 0.000021692 0.000000578 0.000016396 10 6 -0.000018670 -0.000030705 -0.000014973 11 6 0.000023671 -0.000040302 -0.000008259 12 1 -0.000001994 0.000002321 0.000002876 13 1 -0.000009041 0.000000351 -0.000002239 14 1 0.000000059 -0.000005299 -0.000001927 15 8 -0.000372853 0.000052203 -0.000011412 16 8 0.000213385 -0.000079944 -0.000158551 17 16 -0.000399464 0.000092794 -0.000255522 18 1 0.000009817 0.000003223 0.000003798 19 1 0.000013022 0.000003670 0.000017710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399464 RMS 0.000098981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038042491 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.31507 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505675 1.882408 1.279816 2 6 0 1.217726 0.874505 0.748795 3 6 0 0.815875 -0.551124 0.881018 4 6 0 -0.231514 -0.945404 1.624583 5 1 0 2.753208 2.204311 -0.062139 6 1 0 0.783278 2.922090 1.182663 7 6 0 2.446165 1.159159 -0.012806 8 6 0 1.624802 -1.546250 0.155637 9 1 0 -0.849408 -0.271120 2.199513 10 6 0 2.721843 -1.202804 -0.546265 11 6 0 3.151868 0.188334 -0.623808 12 1 0 1.295273 -2.582739 0.227016 13 1 0 3.323512 -1.941435 -1.073871 14 1 0 4.057050 0.401362 -1.189577 15 8 0 -2.060707 1.284210 -0.868661 16 8 0 -3.163068 -1.010836 -0.252333 17 16 0 -2.313674 -0.099553 -0.908213 18 1 0 -0.411672 1.744972 1.834335 19 1 0 -0.535259 -1.976895 1.728178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343454 0.000000 3 C 2.485426 1.487073 0.000000 4 C 2.942589 2.485834 1.343640 0.000000 5 H 2.637398 2.187168 3.497890 4.655567 0.000000 6 H 1.080482 2.137661 3.486441 4.022761 2.438311 7 C 2.441201 1.473135 2.526229 3.778914 1.090437 8 C 3.777820 2.525392 1.473369 2.442279 3.922683 9 H 2.705509 2.773100 2.142428 1.080275 4.921552 10 C 4.214795 2.873109 2.468712 3.674392 3.441481 11 C 3.673691 2.468962 2.875441 4.217570 2.130391 12 H 4.655039 3.497256 2.187464 2.639155 5.012488 13 H 5.301115 3.960551 3.470274 4.572958 4.305353 14 H 4.572052 3.470290 3.962298 5.303306 2.494343 15 O 3.400016 3.678606 3.834652 3.812269 4.966975 16 O 4.917115 4.873205 4.162669 3.481538 6.736147 17 S 4.082201 4.020602 3.633090 3.386135 5.630002 18 H 1.080698 2.142674 2.772679 2.704548 3.718074 19 H 4.022287 3.487496 2.139174 1.080263 5.612641 6 7 8 9 10 6 H 0.000000 7 C 2.702271 0.000000 8 C 4.661439 2.832358 0.000000 9 H 3.727767 4.219106 3.453274 0.000000 10 C 4.874626 2.437097 1.346893 4.600127 0.000000 11 C 4.043139 1.346788 2.438903 4.918582 1.458149 12 H 5.610575 3.922227 1.089951 3.719406 2.130091 13 H 5.932842 3.392533 2.133888 5.560419 1.089014 14 H 4.764365 2.134009 3.393910 6.000958 2.184027 15 O 3.870250 4.589120 4.758536 3.646915 5.400181 16 O 5.753327 6.019115 4.834956 3.451340 5.895373 17 S 4.805538 5.004216 4.328544 3.439690 5.167649 18 H 1.799497 3.452875 4.218697 2.095137 4.916865 19 H 5.102567 4.664198 2.706326 1.797363 4.047347 11 12 13 14 15 11 C 0.000000 12 H 3.442339 0.000000 13 H 2.183560 2.493458 0.000000 14 H 1.088499 4.305695 2.457674 0.000000 15 O 5.332150 5.236068 6.279865 6.189455 0.000000 16 O 6.438510 4.751574 6.604291 7.416389 2.619599 17 S 5.480502 4.525423 5.932776 6.396577 1.407251 18 H 4.600479 4.922015 5.999906 5.560469 3.199657 19 H 4.880057 2.443641 4.768946 5.937903 4.439073 16 17 18 19 16 O 0.000000 17 S 1.407866 0.000000 18 H 4.418014 3.813326 0.000000 19 H 3.429442 3.692930 3.725432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629608 0.5557787 0.5090494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5092865678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000417 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132030634823E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091312 0.000015592 0.000026014 2 6 0.000080759 -0.000003111 0.000044988 3 6 0.000061338 -0.000005864 0.000095434 4 6 0.000149021 0.000030688 0.000157844 5 1 0.000008365 -0.000004898 0.000001929 6 1 0.000008015 0.000000161 0.000000059 7 6 0.000074181 -0.000033751 0.000017218 8 6 0.000008098 -0.000002398 0.000032908 9 1 0.000020709 0.000000381 0.000014971 10 6 -0.000017345 -0.000030317 -0.000011797 11 6 0.000022257 -0.000039400 -0.000007052 12 1 -0.000001823 0.000002142 0.000002910 13 1 -0.000008465 0.000000242 -0.000001727 14 1 0.000000075 -0.000005149 -0.000001668 15 8 -0.000360063 0.000043668 -0.000003041 16 8 0.000213655 -0.000067070 -0.000161273 17 16 -0.000371436 0.000092479 -0.000227259 18 1 0.000008845 0.000003010 0.000002922 19 1 0.000012502 0.000003595 0.000016620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371436 RMS 0.000093442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041212443 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.58448 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512229 1.883613 1.281520 2 6 0 1.223557 0.874452 0.751969 3 6 0 0.821311 -0.550780 0.887244 4 6 0 -0.221872 -0.943820 1.637284 5 1 0 2.760637 2.201569 -0.060396 6 1 0 0.790240 2.922985 1.182438 7 6 0 2.451388 1.157067 -0.011408 8 6 0 1.625472 -1.546904 0.157928 9 1 0 -0.836230 -0.268572 2.214860 10 6 0 2.720907 -1.205102 -0.547268 11 6 0 3.153796 0.185184 -0.624515 12 1 0 1.293841 -2.582730 0.229291 13 1 0 3.319170 -1.944426 -1.077734 14 1 0 4.058393 0.396672 -1.191801 15 8 0 -2.079893 1.289639 -0.868809 16 8 0 -3.155615 -1.019865 -0.258030 17 16 0 -2.321931 -0.095755 -0.915923 18 1 0 -0.404806 1.747544 1.836878 19 1 0 -0.526047 -1.974986 1.742895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343435 0.000000 3 C 2.485409 1.487074 0.000000 4 C 2.942763 2.485792 1.343603 0.000000 5 H 2.637646 2.187188 3.497775 4.655207 0.000000 6 H 1.080464 2.137652 3.486424 4.022865 2.438759 7 C 2.441284 1.473154 2.526157 3.778654 1.090421 8 C 3.777594 2.525348 1.473377 2.442311 3.922666 9 H 2.705802 2.772955 2.142346 1.080274 4.920959 10 C 4.214603 2.873085 2.468689 3.674300 3.441515 11 C 3.673623 2.468932 2.875334 4.217288 2.130401 12 H 4.654710 3.497176 2.187466 2.639290 5.012477 13 H 5.300838 3.960490 3.470258 4.572911 4.305369 14 H 4.572044 3.470275 3.962171 5.302953 2.494373 15 O 3.419915 3.702983 3.858478 3.836807 4.991581 16 O 4.924782 4.877057 4.165049 3.493544 6.739342 17 S 4.096232 4.036539 3.652181 3.412965 5.642882 18 H 1.080690 2.142634 2.772627 2.704949 3.718308 19 H 4.022396 3.487455 2.139129 1.080267 5.612286 6 7 8 9 10 6 H 0.000000 7 C 2.702434 0.000000 8 C 4.661238 2.832361 0.000000 9 H 3.727913 4.218666 3.453271 0.000000 10 C 4.874470 2.437135 1.346888 4.599963 0.000000 11 C 4.043147 1.346787 2.438877 4.918156 1.458169 12 H 5.610259 3.922235 1.089958 3.719545 2.130122 13 H 5.932585 3.392544 2.133893 5.560307 1.088997 14 H 4.764462 2.134009 3.393871 6.000435 2.184027 15 O 3.887557 4.613590 4.778064 3.672021 5.419852 16 O 5.761144 6.019829 4.828000 3.472632 5.886551 17 S 4.816795 5.017198 4.340619 3.469722 5.176559 18 H 1.799468 3.452921 4.218328 2.096121 4.916538 19 H 5.102631 4.663952 2.706364 1.797446 4.047255 11 12 13 14 15 11 C 0.000000 12 H 3.442349 0.000000 13 H 2.183574 2.493532 0.000000 14 H 1.088502 4.305704 2.457682 0.000000 15 O 5.354531 5.251966 6.297040 6.211302 0.000000 16 O 6.433904 4.741065 6.591629 7.410831 2.619930 17 S 5.490667 4.535457 5.938500 6.405242 1.407166 18 H 4.600334 4.921485 5.999467 5.560386 3.215017 19 H 4.879776 2.443838 4.768918 5.937532 4.460180 16 17 18 19 16 O 0.000000 17 S 1.407776 0.000000 18 H 4.428786 3.827666 0.000000 19 H 3.439562 3.718335 3.725689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556671 0.5534364 0.5072975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556263577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000409 -0.000024 0.000333 Rot= 1.000000 0.000070 -0.000053 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132454134263E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082438 0.000014265 0.000018405 2 6 0.000073730 -0.000003343 0.000039652 3 6 0.000055554 -0.000006211 0.000089367 4 6 0.000139917 0.000029452 0.000145417 5 1 0.000007724 -0.000004719 0.000001618 6 1 0.000007165 -0.000000040 -0.000000562 7 6 0.000068711 -0.000032679 0.000014779 8 6 0.000007517 -0.000003140 0.000032172 9 1 0.000019593 0.000000273 0.000013530 10 6 -0.000016008 -0.000029928 -0.000008721 11 6 0.000021096 -0.000038616 -0.000005764 12 1 -0.000001688 0.000001995 0.000002914 13 1 -0.000007875 0.000000104 -0.000001240 14 1 0.000000112 -0.000005026 -0.000001401 15 8 -0.000347937 0.000033696 0.000004946 16 8 0.000213300 -0.000054639 -0.000163739 17 16 -0.000343191 0.000092147 -0.000198952 18 1 0.000007989 0.000002837 0.000002130 19 1 0.000011853 0.000003572 0.000015450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347937 RMS 0.000088060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044773961 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 11.85388 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518517 1.884817 1.282765 2 6 0 1.229243 0.874369 0.754911 3 6 0 0.826645 -0.550461 0.893351 4 6 0 -0.212368 -0.942207 1.649767 5 1 0 2.767978 2.198745 -0.058847 6 1 0 0.796895 2.923878 1.181651 7 6 0 2.456541 1.154897 -0.010126 8 6 0 1.626120 -1.547630 0.160308 9 1 0 -0.823202 -0.265965 2.229909 10 6 0 2.720008 -1.207516 -0.548088 11 6 0 3.155742 0.181913 -0.625146 12 1 0 1.292396 -2.582787 0.231728 13 1 0 3.314931 -1.947565 -1.081259 14 1 0 4.059809 0.391822 -1.193866 15 8 0 -2.099535 1.295200 -0.868483 16 8 0 -3.147732 -1.028961 -0.264150 17 16 0 -2.329893 -0.091823 -0.923324 18 1 0 -0.398270 1.750151 1.838857 19 1 0 -0.516942 -1.973045 1.757470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343416 0.000000 3 C 2.485390 1.487075 0.000000 4 C 2.942949 2.485750 1.343569 0.000000 5 H 2.637905 2.187208 3.497654 4.654825 0.000000 6 H 1.080447 2.137643 3.486407 4.022978 2.439226 7 C 2.441369 1.473173 2.526080 3.778381 1.090405 8 C 3.777352 2.525300 1.473384 2.442348 3.922651 9 H 2.706133 2.772816 2.142269 1.080271 4.920342 10 C 4.214393 2.873053 2.468662 3.674205 3.441550 11 C 3.673549 2.468897 2.875222 4.216994 2.130414 12 H 4.654359 3.497090 2.187469 2.639441 5.012466 13 H 5.300537 3.960420 3.470239 4.572864 4.305389 14 H 4.572033 3.470258 3.962035 5.302582 2.494407 15 O 3.439435 3.727367 3.882403 3.861214 5.016431 16 O 4.931980 4.880477 4.167066 3.505277 6.742095 17 S 4.109425 4.051845 3.670748 3.439166 5.655290 18 H 1.080682 2.142599 2.772582 2.705384 3.718554 19 H 4.022514 3.487413 2.139082 1.080275 5.611910 6 7 8 9 10 6 H 0.000000 7 C 2.702600 0.000000 8 C 4.661023 2.832366 0.000000 9 H 3.728090 4.218212 3.453272 0.000000 10 C 4.874297 2.437173 1.346883 4.599796 0.000000 11 C 4.043148 1.346785 2.438852 4.917715 1.458188 12 H 5.609923 3.922246 1.089965 3.719697 2.130155 13 H 5.932304 3.392556 2.133898 5.560194 1.088980 14 H 4.764557 2.134009 3.393833 5.999893 2.184027 15 O 3.904478 4.638350 4.797979 3.696795 5.440059 16 O 5.768479 6.020102 4.820669 3.493699 5.877318 17 S 4.827233 5.029731 4.352433 3.499046 5.185274 18 H 1.799437 3.452971 4.217943 2.097191 4.916193 19 H 5.102704 4.663691 2.706403 1.797531 4.047157 11 12 13 14 15 11 C 0.000000 12 H 3.442362 0.000000 13 H 2.183588 2.493610 0.000000 14 H 1.088504 4.305716 2.457693 0.000000 15 O 5.377412 5.268249 6.314844 6.233738 0.000000 16 O 6.428865 4.730222 6.578564 7.404839 2.620240 17 S 5.500548 4.545329 5.944137 6.413688 1.407092 18 H 4.600183 4.920931 5.999004 5.560300 3.229701 19 H 4.879478 2.444049 4.768887 5.937140 4.481256 16 17 18 19 16 O 0.000000 17 S 1.407692 0.000000 18 H 4.439103 3.841052 0.000000 19 H 3.449536 3.743320 3.725976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486436 0.5511728 0.5055698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0089289347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 3\jht_hDA_TS_exo_IRC.chk" B after Tr= 0.000400 -0.000028 0.000321 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132852074301E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074561 0.000013218 0.000011592 2 6 0.000067130 -0.000003273 0.000034561 3 6 0.000049914 -0.000006085 0.000082934 4 6 0.000129989 0.000028636 0.000132747 5 1 0.000007138 -0.000004558 0.000001335 6 1 0.000006439 -0.000000218 -0.000001084 7 6 0.000063682 -0.000031587 0.000012531 8 6 0.000006703 -0.000003725 0.000031210 9 1 0.000018364 0.000000237 0.000012091 10 6 -0.000014678 -0.000029517 -0.000005794 11 6 0.000020145 -0.000037934 -0.000004429 12 1 -0.000001587 0.000001883 0.000002886 13 1 -0.000007276 -0.000000055 -0.000000785 14 1 0.000000170 -0.000004927 -0.000001127 15 8 -0.000336261 0.000022147 0.000012674 16 8 0.000212438 -0.000042510 -0.000165968 17 16 -0.000315199 0.000091976 -0.000171015 18 1 0.000007235 0.000002699 0.000001412 19 1 0.000011093 0.000003594 0.000014227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336261 RMS 0.000082919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048847493 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 12.12328 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -0.00956 -12.12328 2 -0.00952 -11.85388 3 -0.00948 -11.58448 4 -0.00943 -11.31507 5 -0.00938 -11.04566 6 -0.00933 -10.77625 7 -0.00928 -10.50685 8 -0.00922 -10.23744 9 -0.00916 -9.96803 10 -0.00910 -9.69863 11 -0.00904 -9.42923 12 -0.00897 -9.15982 13 -0.00890 -8.89042 14 -0.00882 -8.62101 15 -0.00874 -8.35160 16 -0.00865 -8.08218 17 -0.00855 -7.81276 18 -0.00845 -7.54334 19 -0.00835 -7.27391 20 -0.00823 -7.00449 21 -0.00811 -6.73506 22 -0.00798 -6.46563 23 -0.00783 -6.19620 24 -0.00768 -5.92677 25 -0.00752 -5.65735 26 -0.00734 -5.38792 27 -0.00715 -5.11850 28 -0.00695 -4.84907 29 -0.00673 -4.57965 30 -0.00649 -4.31023 31 -0.00623 -4.04081 32 -0.00594 -3.77140 33 -0.00563 -3.50198 34 -0.00530 -3.23257 35 -0.00493 -2.96316 36 -0.00453 -2.69375 37 -0.00410 -2.42435 38 -0.00364 -2.15495 39 -0.00313 -1.88556 40 -0.00261 -1.61616 41 -0.00205 -1.34677 42 -0.00150 -1.07738 43 -0.00096 -0.80800 44 -0.00049 -0.53864 45 -0.00014 -0.26930 46 0.00000 0.00000 47 -0.00021 0.26933 48 -0.00095 0.53862 49 -0.00243 0.80797 50 -0.00488 1.07734 51 -0.00842 1.34673 52 -0.01302 1.61613 53 -0.01853 1.88554 54 -0.02467 2.15495 55 -0.03112 2.42435 56 -0.03756 2.69374 57 -0.04367 2.96311 58 -0.04917 3.23239 59 -0.05382 3.50145 60 -0.05754 3.77006 61 -0.06040 4.03827 62 -0.06261 4.30660 63 -0.06433 4.57497 64 -0.06568 4.84338 65 -0.06679 5.11211 66 -0.06771 5.38109 67 -0.06849 5.65016 68 -0.06914 5.91922 69 -0.06969 6.18823 70 -0.07017 6.45720 71 -0.07058 6.72619 72 -0.07094 6.99526 73 -0.07127 7.26443 74 -0.07157 7.53367 75 -0.07185 7.80297 76 -0.07211 8.07229 77 -0.07235 8.34164 78 -0.07258 8.61099 79 -0.07279 8.88036 80 -0.07300 9.14973 81 -0.07319 9.41912 82 -0.07337 9.68851 83 -0.07354 9.95791 84 -0.07371 10.22732 85 -0.07386 10.49673 86 -0.07401 10.76615 87 -0.07414 11.03557 88 -0.07427 11.30500 89 -0.07439 11.57443 90 -0.07450 11.84385 91 -0.07461 12.11328 92 -0.07470 12.38271 93 -0.07479 12.65213 94 -0.07487 12.92156 95 -0.07494 13.19099 96 -0.07500 13.46041 97 -0.07506 13.72984 98 -0.07511 13.99927 99 -0.07515 14.26870 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518517 1.884817 1.282765 2 6 0 1.229243 0.874369 0.754911 3 6 0 0.826645 -0.550461 0.893351 4 6 0 -0.212368 -0.942207 1.649767 5 1 0 2.767978 2.198745 -0.058847 6 1 0 0.796895 2.923878 1.181651 7 6 0 2.456541 1.154897 -0.010126 8 6 0 1.626120 -1.547630 0.160308 9 1 0 -0.823202 -0.265965 2.229909 10 6 0 2.720008 -1.207516 -0.548088 11 6 0 3.155742 0.181913 -0.625146 12 1 0 1.292396 -2.582787 0.231728 13 1 0 3.314931 -1.947565 -1.081259 14 1 0 4.059809 0.391822 -1.193866 15 8 0 -2.099535 1.295200 -0.868483 16 8 0 -3.147732 -1.028961 -0.264150 17 16 0 -2.329893 -0.091823 -0.923324 18 1 0 -0.398270 1.750151 1.838857 19 1 0 -0.516942 -1.973045 1.757470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343416 0.000000 3 C 2.485390 1.487075 0.000000 4 C 2.942949 2.485750 1.343569 0.000000 5 H 2.637905 2.187208 3.497654 4.654825 0.000000 6 H 1.080447 2.137643 3.486407 4.022978 2.439226 7 C 2.441369 1.473173 2.526080 3.778381 1.090405 8 C 3.777352 2.525300 1.473384 2.442348 3.922651 9 H 2.706133 2.772816 2.142269 1.080271 4.920342 10 C 4.214393 2.873053 2.468662 3.674205 3.441550 11 C 3.673549 2.468897 2.875222 4.216994 2.130414 12 H 4.654359 3.497090 2.187469 2.639441 5.012466 13 H 5.300537 3.960420 3.470239 4.572864 4.305389 14 H 4.572033 3.470258 3.962035 5.302582 2.494407 15 O 3.439435 3.727367 3.882403 3.861214 5.016431 16 O 4.931980 4.880477 4.167066 3.505277 6.742095 17 S 4.109425 4.051845 3.670748 3.439166 5.655290 18 H 1.080682 2.142599 2.772582 2.705384 3.718554 19 H 4.022514 3.487413 2.139082 1.080275 5.611910 6 7 8 9 10 6 H 0.000000 7 C 2.702600 0.000000 8 C 4.661023 2.832366 0.000000 9 H 3.728090 4.218212 3.453272 0.000000 10 C 4.874297 2.437173 1.346883 4.599796 0.000000 11 C 4.043148 1.346785 2.438852 4.917715 1.458188 12 H 5.609923 3.922246 1.089965 3.719697 2.130155 13 H 5.932304 3.392556 2.133898 5.560194 1.088980 14 H 4.764557 2.134009 3.393833 5.999893 2.184027 15 O 3.904478 4.638350 4.797979 3.696795 5.440059 16 O 5.768479 6.020102 4.820669 3.493699 5.877318 17 S 4.827233 5.029731 4.352433 3.499046 5.185274 18 H 1.799437 3.452971 4.217943 2.097191 4.916193 19 H 5.102704 4.663691 2.706403 1.797531 4.047157 11 12 13 14 15 11 C 0.000000 12 H 3.442362 0.000000 13 H 2.183588 2.493610 0.000000 14 H 1.088504 4.305716 2.457693 0.000000 15 O 5.377412 5.268249 6.314844 6.233738 0.000000 16 O 6.428865 4.730222 6.578564 7.404839 2.620240 17 S 5.500548 4.545329 5.944137 6.413688 1.407092 18 H 4.600183 4.920931 5.999004 5.560300 3.229701 19 H 4.879478 2.444049 4.768887 5.937140 4.481256 16 17 18 19 16 O 0.000000 17 S 1.407692 0.000000 18 H 4.439103 3.841052 0.000000 19 H 3.449536 3.743320 3.725976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486436 0.5511728 0.5055698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.968029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930890 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.389934 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849362 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842794 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 O 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 S 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 4.149572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.188132 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838013 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.123515 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155891 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847521 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 O 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 S 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 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851858 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570553 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576603 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.854295 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841003 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.837128 Mulliken charges: 1 1 C -0.330073 2 C 0.031971 3 C 0.069110 4 C -0.389934 5 H 0.150638 6 H 0.157206 7 C -0.149572 8 C -0.188132 9 H 0.161987 10 C -0.123515 11 C -0.155891 12 H 0.152479 13 H 0.145166 14 H 0.148142 15 O -0.570553 16 O -0.576603 17 S 1.145705 18 H 0.158997 19 H 0.162872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013870 2 C 0.031971 3 C 0.069110 4 C -0.065075 7 C 0.001066 8 C -0.035652 10 C 0.021650 11 C -0.007749 15 O -0.570553 16 O -0.576603 17 S 1.145705 APT charges: 1 1 C -0.330073 2 C 0.031971 3 C 0.069110 4 C -0.389934 5 H 0.150638 6 H 0.157206 7 C -0.149572 8 C -0.188132 9 H 0.161987 10 C -0.123515 11 C -0.155891 12 H 0.152479 13 H 0.145166 14 H 0.148142 15 O -0.570553 16 O -0.576603 17 S 1.145705 18 H 0.158997 19 H 0.162872 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013870 2 C 0.031971 3 C 0.069110 4 C -0.065075 7 C 0.001066 8 C -0.035652 10 C 0.021650 11 C -0.007749 15 O -0.570553 16 O -0.576603 17 S 1.145705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1585 Z= -1.4933 Tot= 1.9091 N-N= 3.220089289347D+02 E-N=-5.727538588900D+02 KE=-3.406294505268D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.262 13.851 114.511 -39.667 -1.435 43.586 This type of calculation cannot be archived. ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 5 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:48:37 2018.