Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13924. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------ int endo IRC ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57179 -0.37545 1.72965 C -0.20502 0.82202 1.13126 C 0.67975 -1.55406 0.05304 C -0.12146 -1.5985 1.18621 C 1.56012 -0.37655 -0.17975 H 0.88461 -2.45351 -0.53049 H -0.62266 1.7627 1.4953 C 1.05197 0.91379 0.35956 C 1.67669 2.08654 0.1759 C 2.73095 -0.51426 -0.81648 H 3.41788 0.30317 -0.9864 H 3.08742 -1.45526 -1.21099 H 2.59787 2.19387 -0.37618 H 1.31533 3.02146 0.57613 S -1.3982 0.37201 -0.78867 O -0.65241 -0.83834 -1.16823 O -2.75953 0.48588 -0.36702 H -0.51517 -2.53882 1.55899 H -1.3058 -0.38723 2.53803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.571786 -0.375446 1.729648 2 6 0 -0.205023 0.822022 1.131258 3 6 0 0.679752 -1.554059 0.053035 4 6 0 -0.121455 -1.598503 1.186206 5 6 0 1.560116 -0.376552 -0.179747 6 1 0 0.884614 -2.453506 -0.530491 7 1 0 -0.622656 1.762704 1.495298 8 6 0 1.051968 0.913791 0.359560 9 6 0 1.676688 2.086537 0.175899 10 6 0 2.730948 -0.514257 -0.816483 11 1 0 3.417881 0.303171 -0.986398 12 1 0 3.087423 -1.455259 -1.210993 13 1 0 2.597872 2.193867 -0.376181 14 1 0 1.315325 3.021464 0.576128 15 16 0 -1.398202 0.372008 -0.788665 16 8 0 -0.652406 -0.838342 -1.168225 17 8 0 -2.759532 0.485878 -0.367024 18 1 0 -0.515171 -2.538815 1.558994 19 1 0 -1.305801 -0.387228 2.538025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387990 0.000000 3 C 2.401355 2.755205 0.000000 4 C 1.412089 2.422590 1.388519 0.000000 5 C 2.861957 2.504202 1.488540 2.487302 0.000000 6 H 3.398185 3.831162 1.091547 2.165699 2.212027 7 H 2.151556 1.091707 3.844126 3.412397 3.485210 8 C 2.485126 1.477825 2.514515 2.893421 1.487969 9 C 3.678469 2.460192 3.776628 4.222980 2.491361 10 C 4.172542 3.768191 2.458588 3.650008 1.339867 11 H 4.873897 4.228369 3.468007 4.567655 2.136352 12 H 4.816968 4.638141 2.721104 4.007990 2.135356 13 H 4.591581 3.465624 4.232063 4.921165 2.778953 14 H 4.053492 2.730782 4.648977 4.876538 3.489668 15 S 2.753825 2.304841 2.955687 3.068080 3.111715 16 O 2.935718 2.871338 1.943803 2.530435 2.466899 17 O 3.150261 2.980496 4.020755 3.703595 4.408879 18 H 2.170828 3.402113 2.159976 1.085435 3.464884 19 H 1.091966 2.157079 3.388081 2.167320 3.949668 6 7 8 9 10 6 H 0.000000 7 H 4.914480 0.000000 8 C 3.486960 2.194293 0.000000 9 C 4.662441 2.670705 1.341395 0.000000 10 C 2.692847 4.666427 2.498274 2.976645 0.000000 11 H 3.771546 4.961350 2.789624 2.750106 1.081174 12 H 2.512359 5.607493 3.496014 4.056841 1.080832 13 H 4.955516 3.749685 2.137692 1.079302 2.746909 14 H 5.602269 2.486990 2.135075 1.079284 4.055204 15 S 3.641625 2.784240 2.759580 3.650334 4.223283 16 O 2.319028 3.722993 2.882531 3.973193 3.416993 17 O 4.684709 3.108821 3.903661 4.747307 5.598898 18 H 2.516470 4.303333 3.976815 5.301988 4.503223 19 H 4.299211 2.485191 3.463731 4.538105 5.250162 11 12 13 14 15 11 H 0.000000 12 H 1.803253 0.000000 13 H 2.149305 3.775274 0.000000 14 H 3.775096 5.135677 1.799093 0.000000 15 S 4.820632 4.861903 4.411113 4.030571 0.000000 16 O 4.231235 3.790612 4.515078 4.670421 1.471470 17 O 6.211074 6.218294 5.623085 4.891134 1.429674 18 H 5.479489 4.671788 5.986169 5.935777 3.842413 19 H 5.933918 5.873350 5.513013 4.726365 3.413480 16 17 18 19 16 O 0.000000 17 O 2.614472 0.000000 18 H 3.216856 4.230304 0.000000 19 H 3.790345 3.363771 2.492574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5590522 0.9421347 0.8589184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7619004060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644065633611E-02 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17074 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349593 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.008030 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854869 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828601 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.900574 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.400742 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841805 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838101 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838678 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.810144 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.624153 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628691 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827422 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 C 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853429 Mulliken charges: 1 1 C 0.003034 2 C -0.349593 3 C 0.122811 4 C -0.353731 5 C -0.008030 6 H 0.145131 7 H 0.171399 8 C 0.099426 9 C -0.400742 10 C -0.327614 11 H 0.160331 12 H 0.158195 13 H 0.161899 14 H 0.161322 15 S 1.189856 16 O -0.624153 17 O -0.628691 18 H 0.172578 19 H 0.146571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149605 2 C -0.178194 3 C 0.267942 4 C -0.181153 5 C -0.008030 8 C 0.099426 9 C -0.077520 10 C -0.009088 15 S 1.189856 16 O -0.624153 17 O -0.628691 APT charges: 1 1 C 0.003034 2 C -0.349593 3 C 0.122811 4 C -0.353731 5 C -0.008030 6 H 0.145131 7 H 0.171399 8 C 0.099426 9 C -0.400742 10 C -0.327614 11 H 0.160331 12 H 0.158195 13 H 0.161899 14 H 0.161322 15 S 1.189856 16 O -0.624153 17 O -0.628691 18 H 0.172578 19 H 0.146571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149605 2 C -0.178194 3 C 0.267942 4 C -0.181153 5 C -0.008030 8 C 0.099426 9 C -0.077520 10 C -0.009088 15 S 1.189856 16 O -0.624153 17 O -0.628691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4728 Y= 0.3404 Z= 0.0833 Tot= 2.4975 N-N= 3.477619004060D+02 E-N=-6.237512372001D+02 KE=-3.449014932589D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.264 -15.572 98.081 -20.917 3.371 65.966 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004267 -0.000047527 0.000026622 2 6 -0.000017629 0.000034830 -0.000005375 3 6 0.000015540 -0.000001678 -0.000001406 4 6 0.000005294 0.000009184 0.000003680 5 6 -0.000014504 -0.000005441 0.000012684 6 1 -0.000005225 0.000007820 -0.000002556 7 1 0.000005098 0.000008114 0.000011151 8 6 0.000012903 0.000001779 -0.000011931 9 6 -0.000000957 -0.000001611 -0.000000861 10 6 0.000000338 0.000000298 -0.000003246 11 1 0.000000068 0.000000059 -0.000000284 12 1 -0.000000051 0.000000157 -0.000000094 13 1 0.000000137 0.000000134 -0.000000293 14 1 -0.000000195 0.000000553 0.000000014 15 16 0.000002972 0.000015371 -0.000052369 16 8 0.000000797 -0.000020737 0.000005352 17 8 0.000004920 0.000000869 0.000021207 18 1 -0.000004110 -0.000000613 -0.000002455 19 1 -0.000001128 -0.000001559 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052369 RMS 0.000013178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3032 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 -0.519697 -0.377250 1.746890 2 6 0 -0.163387 0.824064 1.132306 3 6 0 0.713165 -1.542250 0.051353 4 6 0 -0.072983 -1.592958 1.206000 5 6 0 1.611377 -0.372360 -0.163865 6 1 0 0.921724 -2.445772 -0.525445 7 1 0 -0.576523 1.763038 1.505861 8 6 0 1.103362 0.917472 0.376601 9 6 0 1.729270 2.089662 0.194804 10 6 0 2.783150 -0.512749 -0.797370 11 1 0 3.473875 0.303090 -0.961216 12 1 0 3.137515 -1.453388 -1.194680 13 1 0 2.652416 2.196642 -0.353808 14 1 0 1.366820 3.024684 0.593703 15 16 0 -1.341656 0.376831 -0.764953 16 8 0 -0.586393 -0.844316 -1.136020 17 8 0 -2.706514 0.486458 -0.348219 18 1 0 -0.450307 -2.537955 1.583076 19 1 0 -1.243954 -0.381736 2.564174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.398337 2.745222 0.000000 4 C 1.403589 2.419834 1.397788 0.000000 5 C 2.862252 2.502254 1.490553 2.490674 0.000000 6 H 3.394110 3.823274 1.092037 2.171322 2.214814 7 H 2.154566 1.091741 3.834556 3.406784 3.483506 8 C 2.487632 1.477994 2.511627 2.893777 1.487901 9 C 3.681369 2.462275 3.774100 4.222834 2.490802 10 C 4.171381 3.767332 2.462730 3.652101 1.339436 11 H 4.872917 4.228938 3.471613 4.568591 2.135626 12 H 4.815195 4.636550 2.727263 4.011239 2.135485 13 H 4.593491 3.467168 4.231332 4.921572 2.778419 14 H 4.057332 2.733927 4.645245 4.875506 3.489072 15 S 2.748383 2.277702 2.927716 3.061741 3.105318 16 O 2.921262 2.847407 1.893626 2.511795 2.449086 17 O 3.149228 2.961997 3.996188 3.697979 4.406329 18 H 2.168017 3.404216 2.165934 1.085163 3.462968 19 H 1.092026 2.161440 3.389893 2.163993 3.949075 6 7 8 9 10 6 H 0.000000 7 H 4.907650 0.000000 8 C 3.486845 2.193678 0.000000 9 C 4.662729 2.672496 1.341209 0.000000 10 C 2.697300 4.665992 2.499085 2.977854 0.000000 11 H 3.776190 4.962221 2.790439 2.751702 1.081453 12 H 2.518418 5.606460 3.496810 4.057958 1.080848 13 H 4.957496 3.751324 2.137603 1.079175 2.748571 14 H 5.601472 2.490054 2.134687 1.079239 4.056415 15 S 3.625926 2.768319 2.752008 3.644929 4.219766 16 O 2.282954 3.711863 2.871792 3.967570 3.402711 17 O 4.668350 3.099052 3.902087 4.747769 5.597907 18 H 2.517306 4.303537 3.976109 5.300254 4.497024 19 H 4.300715 2.483051 3.461691 4.534510 5.247352 11 12 13 14 15 11 H 0.000000 12 H 1.803569 0.000000 13 H 2.151576 3.776918 0.000000 14 H 3.776840 5.136808 1.798940 0.000000 15 S 4.820093 4.857709 4.408329 4.024042 0.000000 16 O 4.222899 3.773844 4.511005 4.666492 1.483009 17 O 6.213421 6.215479 5.625201 4.890997 1.431266 18 H 5.472126 4.665263 5.982878 5.934961 3.847561 19 H 5.929188 5.871515 5.508571 4.722562 3.415853 16 17 18 19 16 O 0.000000 17 O 2.624215 0.000000 18 H 3.206309 4.238802 0.000000 19 H 3.786529 3.372665 2.498341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5652892 0.9462470 0.8608340 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.0991048672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.098295 0.005085 0.033904 Rot= 1.000000 -0.000015 -0.000027 0.000004 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) = 0.604100948794E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.64D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-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 -0.000078733 -0.001406988 0.000084397 2 6 -0.001977614 0.000200467 -0.003537181 3 6 -0.003611575 0.002006970 -0.004340219 4 6 -0.000988723 0.000642584 0.000834469 5 6 0.000030671 0.000192043 -0.000274064 6 1 -0.000144379 0.000031190 -0.000137291 7 1 -0.000052370 -0.000035771 -0.000063122 8 6 -0.000033927 0.000190801 -0.000087028 9 6 0.000088788 0.000053468 0.000177230 10 6 0.000004626 -0.000189692 0.000227131 11 1 0.000044213 -0.000052436 0.000097556 12 1 -0.000027465 -0.000006443 -0.000015922 13 1 0.000034072 0.000001611 0.000058775 14 1 -0.000006951 0.000009779 -0.000002949 15 16 0.001919683 0.001766171 0.003066085 16 8 0.004088251 -0.002993151 0.003423853 17 8 0.000214909 -0.000489726 0.000296374 18 1 0.000268208 0.000021707 0.000084900 19 1 0.000228314 0.000057416 0.000107007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340219 RMS 0.001395037 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 = 0.000005732 at pt 43 Maximum DWI gradient std dev = 0.037865278 at pt 39 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # 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 -0.519775 -0.382600 1.746822 2 6 0 -0.173341 0.823687 1.115498 3 6 0 0.694678 -1.532602 0.031234 4 6 0 -0.076984 -1.589953 1.208795 5 6 0 1.611404 -0.371077 -0.165076 6 1 0 0.910822 -2.442134 -0.534652 7 1 0 -0.580230 1.760586 1.501128 8 6 0 1.103248 0.918268 0.376370 9 6 0 1.729803 2.090017 0.195543 10 6 0 2.783440 -0.513666 -0.796438 11 1 0 3.477104 0.300931 -0.955606 12 1 0 3.136073 -1.453941 -1.196178 13 1 0 2.654368 2.196801 -0.350474 14 1 0 1.366337 3.025150 0.593169 15 16 0 -1.337760 0.379669 -0.759539 16 8 0 -0.571770 -0.854592 -1.123118 17 8 0 -2.705952 0.484714 -0.347022 18 1 0 -0.435958 -2.540054 1.589748 19 1 0 -1.233100 -0.378544 2.573464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404889 0.000000 3 C 2.395963 2.735174 0.000000 4 C 1.394000 2.417363 1.409042 0.000000 5 C 2.863112 2.500529 1.492670 2.494761 0.000000 6 H 3.390193 3.816280 1.092792 2.177517 2.217359 7 H 2.158071 1.091810 3.825057 3.400709 3.481878 8 C 2.490903 1.478153 2.508547 2.894313 1.487882 9 C 3.685227 2.464116 3.771186 4.222953 2.490190 10 C 4.170920 3.766506 2.467022 3.655322 1.338887 11 H 4.872922 4.229479 3.475282 4.570734 2.134799 12 H 4.813963 4.635046 2.733704 4.015735 2.135505 13 H 4.596427 3.468495 4.230193 4.922510 2.777795 14 H 4.062154 2.736764 4.641120 4.874561 3.488459 15 S 2.744449 2.251397 2.900501 3.056682 3.100737 16 O 2.908958 2.826087 1.842856 2.494671 2.432669 17 O 3.148935 2.944144 3.972018 3.692734 4.405116 18 H 2.164788 3.407144 2.173077 1.084749 3.460572 19 H 1.091873 2.166590 3.392802 2.160194 3.948526 6 7 8 9 10 6 H 0.000000 7 H 4.902091 0.000000 8 C 3.487017 2.192870 0.000000 9 C 4.663079 2.673823 1.340994 0.000000 10 C 2.700781 4.665330 2.499792 2.978815 0.000000 11 H 3.779869 4.962669 2.791139 2.753004 1.081699 12 H 2.523071 5.605314 3.497522 4.058832 1.080860 13 H 4.959193 3.752510 2.137504 1.079054 2.749941 14 H 5.600953 2.492515 2.134285 1.079208 4.057390 15 S 3.615144 2.755249 2.745705 3.639700 4.217072 16 O 2.250481 3.704847 2.863071 3.963183 3.388271 17 O 4.656469 3.092281 3.901444 4.748399 5.597514 18 H 2.517236 4.303972 3.975101 5.298291 4.490507 19 H 4.302928 2.480327 3.459402 4.530684 5.244720 11 12 13 14 15 11 H 0.000000 12 H 1.803816 0.000000 13 H 2.153463 3.778250 0.000000 14 H 3.778282 5.137702 1.798791 0.000000 15 S 4.819497 4.854684 4.405268 4.017528 0.000000 16 O 4.213866 3.756681 4.507321 4.664150 1.497441 17 O 6.215652 6.213590 5.627103 4.890942 1.432883 18 H 5.464620 4.658372 5.979329 5.934049 3.854501 19 H 5.924698 5.869953 5.504019 4.718450 3.419759 16 17 18 19 16 O 0.000000 17 O 2.636437 0.000000 18 H 3.196697 4.248903 0.000000 19 H 3.785326 3.382860 2.505047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705610 0.9498314 0.8624344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3838116262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000147 0.000001 0.000105 Rot= 1.000000 -0.000002 -0.000039 -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) = 0.468324359781E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.88D-09 Max=8.26D-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 -0.000180481 -0.002531512 0.000172645 2 6 -0.004557397 0.000005296 -0.007839347 3 6 -0.008472246 0.004530092 -0.009509660 4 6 -0.001944506 0.001224194 0.001450515 5 6 0.000097799 0.000512987 -0.000546943 6 1 -0.000368924 0.000124134 -0.000307508 7 1 -0.000142936 -0.000108195 -0.000187381 8 6 -0.000005544 0.000370677 -0.000112208 9 6 0.000211836 0.000142267 0.000362619 10 6 0.000100342 -0.000401885 0.000455651 11 1 0.000115053 -0.000097027 0.000212172 12 1 -0.000059909 -0.000015076 -0.000050952 13 1 0.000080558 0.000003380 0.000124996 14 1 -0.000020363 0.000023517 -0.000019916 15 16 0.004505437 0.003898459 0.006836983 16 8 0.009193701 -0.006730855 0.007697162 17 8 0.000352659 -0.001068512 0.000714620 18 1 0.000606430 -0.000018798 0.000233782 19 1 0.000488491 0.000136857 0.000312770 ------------------------------------------------------------------- Cartesian Forces: Max 0.009509660 RMS 0.003118686 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 = 0.000004634 at pt 69 Maximum DWI gradient std dev = 0.012316179 at pt 67 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60623 # 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 -0.520015 -0.387937 1.747071 2 6 0 -0.183159 0.823431 1.098757 3 6 0 0.676321 -1.522853 0.011021 4 6 0 -0.081039 -1.587124 1.211766 5 6 0 1.611651 -0.369909 -0.166089 6 1 0 0.901538 -2.438966 -0.542411 7 1 0 -0.583734 1.758124 1.496584 8 6 0 1.103299 0.918985 0.376236 9 6 0 1.730288 2.090349 0.196268 10 6 0 2.783757 -0.514512 -0.795536 11 1 0 3.480181 0.298837 -0.950430 12 1 0 3.134693 -1.454435 -1.197607 13 1 0 2.656236 2.196930 -0.347320 14 1 0 1.365799 3.025643 0.592548 15 16 0 -1.334108 0.382851 -0.754106 16 8 0 -0.556986 -0.865552 -1.110912 17 8 0 -2.705557 0.483037 -0.345797 18 1 0 -0.420832 -2.542207 1.596553 19 1 0 -1.221683 -0.375017 2.583144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414636 0.000000 3 C 2.394395 2.725238 0.000000 4 C 1.384667 2.415362 1.421095 0.000000 5 C 2.864351 2.499047 1.495156 2.499058 0.000000 6 H 3.386630 3.809624 1.093743 2.183627 2.219657 7 H 2.161569 1.091960 3.815684 3.394776 3.480333 8 C 2.494471 1.478561 2.505648 2.895056 1.487880 9 C 3.689276 2.465937 3.768341 4.223263 2.489628 10 C 4.170825 3.765771 2.471554 3.658799 1.338263 11 H 4.873370 4.230180 3.479163 4.573207 2.133967 12 H 4.813049 4.633584 2.740266 4.020399 2.135389 13 H 4.599628 3.469841 4.229097 4.923666 2.777169 14 H 4.067154 2.739572 4.637065 4.873847 3.487943 15 S 2.740940 2.225286 2.873840 3.052153 3.096758 16 O 2.897853 2.806252 1.792157 2.478310 2.416886 17 O 3.148854 2.926618 3.948166 3.687772 4.404326 18 H 2.161799 3.410544 2.180995 1.084299 3.457857 19 H 1.091569 2.172145 3.396434 2.156607 3.947922 6 7 8 9 10 6 H 0.000000 7 H 4.896846 0.000000 8 C 3.487185 2.192125 0.000000 9 C 4.663386 2.675050 1.340745 0.000000 10 C 2.703765 4.664620 2.500381 2.979727 0.000000 11 H 3.783047 4.963144 2.791808 2.754370 1.081912 12 H 2.526967 5.604096 3.498095 4.059647 1.080867 13 H 4.960702 3.753656 2.137355 1.078993 2.751196 14 H 5.600502 2.494907 2.133940 1.079196 4.058334 15 S 3.606326 2.742270 2.739721 3.634458 4.214712 16 O 2.219487 3.699111 2.855299 3.959507 3.373909 17 O 4.646278 3.085830 3.901124 4.749105 5.597315 18 H 2.516841 4.304577 3.973916 5.296102 4.483640 19 H 4.305467 2.477475 3.456939 4.526516 5.241993 11 12 13 14 15 11 H 0.000000 12 H 1.804002 0.000000 13 H 2.155316 3.779468 0.000000 14 H 3.779797 5.138554 1.798706 0.000000 15 S 4.819023 4.852061 4.402182 4.010901 0.000000 16 O 4.204792 3.739358 4.504072 4.662647 1.513188 17 O 6.217947 6.211916 5.629054 4.890937 1.434442 18 H 5.456790 4.651057 5.975484 5.933045 3.862077 19 H 5.920114 5.868325 5.499163 4.714024 3.424068 16 17 18 19 16 O 0.000000 17 O 2.649613 0.000000 18 H 3.187488 4.259671 0.000000 19 H 3.785300 3.393645 2.512258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5753819 0.9531904 0.8638648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6470437713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 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) = 0.223319823272E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.73D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.35D-09 Max=8.45D-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 -0.000346536 -0.003657890 0.000419263 2 6 -0.007315139 -0.000200966 -0.012363895 3 6 -0.013590672 0.007242906 -0.014902449 4 6 -0.002886631 0.001752033 0.002075443 5 6 0.000246059 0.000801778 -0.000715744 6 1 -0.000533373 0.000200982 -0.000427738 7 1 -0.000225641 -0.000165754 -0.000291644 8 6 0.000103242 0.000521336 -0.000127040 9 6 0.000320526 0.000227897 0.000563788 10 6 0.000227069 -0.000601555 0.000688419 11 1 0.000182661 -0.000145963 0.000318465 12 1 -0.000091879 -0.000022399 -0.000084804 13 1 0.000126177 0.000003842 0.000194116 14 1 -0.000037627 0.000039076 -0.000041975 15 16 0.007042261 0.006676998 0.010785625 16 8 0.014602495 -0.011167025 0.011717123 17 8 0.000392952 -0.001669748 0.001237781 18 1 0.000997557 -0.000071385 0.000393912 19 1 0.000786498 0.000235837 0.000561354 ------------------------------------------------------------------- Cartesian Forces: Max 0.014902449 RMS 0.004940309 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 = 0.000002559 at pt 17 Maximum DWI gradient std dev = 0.006570871 at pt 12 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90937 # 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 -0.520400 -0.392956 1.747610 2 6 0 -0.193070 0.823127 1.082026 3 6 0 0.657954 -1.513034 -0.009093 4 6 0 -0.084932 -1.584584 1.214609 5 6 0 1.612012 -0.368822 -0.166968 6 1 0 0.893413 -2.435968 -0.549101 7 1 0 -0.587358 1.755657 1.491890 8 6 0 1.103457 0.919642 0.376088 9 6 0 1.730719 2.090670 0.197032 10 6 0 2.784096 -0.515324 -0.794612 11 1 0 3.483238 0.296671 -0.945417 12 1 0 3.133263 -1.454893 -1.199023 13 1 0 2.658157 2.196984 -0.344094 14 1 0 1.365156 3.026204 0.591783 15 16 0 -1.330537 0.386360 -0.748638 16 8 0 -0.542213 -0.877097 -1.099278 17 8 0 -2.705228 0.481337 -0.344488 18 1 0 -0.404824 -2.544385 1.603388 19 1 0 -1.209519 -0.371142 2.593304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424432 0.000000 3 C 2.393553 2.715221 0.000000 4 C 1.376118 2.413782 1.433333 0.000000 5 C 2.865899 2.497809 1.498123 2.503288 0.000000 6 H 3.383438 3.802989 1.094924 2.189221 2.221599 7 H 2.164813 1.092275 3.806322 3.389178 3.478858 8 C 2.498179 1.479407 2.502948 2.895951 1.487843 9 C 3.693267 2.467963 3.765632 4.223688 2.489113 10 C 4.171038 3.765201 2.476478 3.662186 1.337602 11 H 4.874125 4.231184 3.483384 4.575660 2.133154 12 H 4.812444 4.632176 2.747084 4.024825 2.135156 13 H 4.602851 3.471426 4.228152 4.924870 2.776536 14 H 4.072090 2.742619 4.633127 4.873401 3.487527 15 S 2.737683 2.199074 2.847581 3.048030 3.093095 16 O 2.887844 2.787606 1.741643 2.462461 2.401715 17 O 3.148768 2.909072 3.924410 3.683037 4.403731 18 H 2.159353 3.414205 2.189355 1.083835 3.454688 19 H 1.091128 2.177937 3.400565 2.153587 3.947170 6 7 8 9 10 6 H 0.000000 7 H 4.891631 0.000000 8 C 3.487150 2.191527 0.000000 9 C 4.663501 2.676261 1.340457 0.000000 10 C 2.706257 4.663920 2.500843 2.980632 0.000000 11 H 3.785706 4.963755 2.792459 2.755893 1.082071 12 H 2.530185 5.602827 3.498501 4.060433 1.080859 13 H 4.961914 3.754860 2.137138 1.079010 2.752352 14 H 5.599954 2.497358 2.133686 1.079208 4.059299 15 S 3.598792 2.728966 2.733811 3.629084 4.212523 16 O 2.189474 3.694264 2.848369 3.956548 3.359767 17 O 4.637106 3.079213 3.900952 4.749823 5.597198 18 H 2.516026 4.305358 3.972488 5.293591 4.476238 19 H 4.308195 2.474565 3.454277 4.521906 5.239058 11 12 13 14 15 11 H 0.000000 12 H 1.804099 0.000000 13 H 2.157207 3.780587 0.000000 14 H 3.781482 5.139399 1.798700 0.000000 15 S 4.818630 4.849595 4.399056 4.004031 0.000000 16 O 4.195910 3.721952 4.501405 4.661920 1.529943 17 O 6.220316 6.210250 5.631105 4.890908 1.436013 18 H 5.448397 4.643120 5.971191 5.931917 3.870172 19 H 5.915276 5.866517 5.493860 4.709247 3.428853 16 17 18 19 16 O 0.000000 17 O 2.663397 0.000000 18 H 3.178542 4.270957 0.000000 19 H 3.786351 3.405069 2.520010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5798654 0.9564074 0.8651740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8970344581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 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) = -0.126323494538E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.14D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=7.17D-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 -0.000556138 -0.004369566 0.000755512 2 6 -0.009858618 -0.000446962 -0.016367813 3 6 -0.018008344 0.009591708 -0.019428192 4 6 -0.003556182 0.002036096 0.002453588 5 6 0.000371050 0.001017861 -0.000833775 6 1 -0.000629088 0.000262313 -0.000493974 7 1 -0.000321498 -0.000215722 -0.000415459 8 6 0.000202150 0.000623951 -0.000211817 9 6 0.000382750 0.000305149 0.000800822 10 6 0.000346984 -0.000788262 0.000941561 11 1 0.000248797 -0.000198413 0.000418023 12 1 -0.000126907 -0.000030382 -0.000115086 13 1 0.000173086 -0.000001214 0.000274219 14 1 -0.000059662 0.000055871 -0.000069696 15 16 0.009328807 0.009624328 0.014442538 16 8 0.019134775 -0.015403616 0.014760527 17 8 0.000452253 -0.002291743 0.001756767 18 1 0.001387727 -0.000114087 0.000528982 19 1 0.001088058 0.000342689 0.000803273 ------------------------------------------------------------------- Cartesian Forces: Max 0.019428192 RMS 0.006529796 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 = 0.000006724 at pt 27 Maximum DWI gradient std dev = 0.005463096 at pt 25 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.21252 # 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 -0.520907 -0.397449 1.748367 2 6 0 -0.203269 0.822647 1.065157 3 6 0 0.639561 -1.503209 -0.028923 4 6 0 -0.088532 -1.582376 1.217118 5 6 0 1.612389 -0.367789 -0.167787 6 1 0 0.886177 -2.432981 -0.554961 7 1 0 -0.591489 1.753171 1.486542 8 6 0 1.103648 0.920250 0.375830 9 6 0 1.731091 2.090988 0.197898 10 6 0 2.784458 -0.516151 -0.793607 11 1 0 3.486425 0.294297 -0.940277 12 1 0 3.131688 -1.455356 -1.200469 13 1 0 2.660263 2.196927 -0.340510 14 1 0 1.364357 3.026862 0.590835 15 16 0 -1.326904 0.390207 -0.743026 16 8 0 -0.527634 -0.889137 -1.088201 17 8 0 -2.704885 0.479514 -0.343090 18 1 0 -0.387751 -2.546532 1.610205 19 1 0 -1.196410 -0.366831 2.603990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433982 0.000000 3 C 2.393355 2.704991 0.000000 4 C 1.368658 2.412549 1.445339 0.000000 5 C 2.867661 2.496778 1.501617 2.507252 0.000000 6 H 3.380621 3.796154 1.096363 2.194049 2.223129 7 H 2.167648 1.092774 3.796857 3.383996 3.477406 8 C 2.501873 1.480786 2.500471 2.896929 1.487744 9 C 3.696995 2.470339 3.763129 4.224150 2.488655 10 C 4.171470 3.764823 2.481856 3.665232 1.336940 11 H 4.875042 4.232583 3.488012 4.577835 2.132396 12 H 4.812094 4.630798 2.754180 4.028731 2.134831 13 H 4.605870 3.473378 4.227449 4.925973 2.775904 14 H 4.076764 2.746087 4.629359 4.873211 3.487217 15 S 2.734423 2.172345 2.821693 3.044144 3.089482 16 O 2.878875 2.769904 1.691597 2.447016 2.387188 17 O 3.148494 2.891190 3.900668 3.678443 4.403124 18 H 2.157632 3.417964 2.197870 1.083350 3.450904 19 H 1.090565 2.183849 3.405051 2.151362 3.946150 6 7 8 9 10 6 H 0.000000 7 H 4.886215 0.000000 8 C 3.486807 2.191102 0.000000 9 C 4.663365 2.677518 1.340139 0.000000 10 C 2.708258 4.663252 2.501191 2.981584 0.000000 11 H 3.787850 4.964590 2.793132 2.757670 1.082172 12 H 2.532736 5.601492 3.498738 4.061238 1.080838 13 H 4.962804 3.756185 2.136843 1.079104 2.753455 14 H 5.599231 2.499982 2.133544 1.079237 4.060333 15 S 3.592143 2.714678 2.727704 3.623441 4.210385 16 O 2.160246 3.689875 2.842245 3.954370 3.346022 17 O 4.628525 3.071840 3.900771 4.750516 5.597070 18 H 2.514703 4.306303 3.970709 5.290624 4.468072 19 H 4.311046 2.471644 3.451310 4.516682 5.235769 11 12 13 14 15 11 H 0.000000 12 H 1.804113 0.000000 13 H 2.159229 3.781659 0.000000 14 H 3.783436 5.140282 1.798768 0.000000 15 S 4.818324 4.847102 4.395879 3.996751 0.000000 16 O 4.187490 3.704571 4.499503 4.661957 1.547482 17 O 6.222801 6.208413 5.633322 4.890800 1.437621 18 H 5.439165 4.634329 5.966245 5.930575 3.878678 19 H 5.909980 5.864403 5.487883 4.703984 3.434043 16 17 18 19 16 O 0.000000 17 O 2.677464 0.000000 18 H 3.169846 4.282689 0.000000 19 H 3.788449 3.417174 2.528366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5841301 0.9595598 0.8663984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1406282579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000230 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 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) = -0.557124743000E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-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=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.92D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743006 -0.004452751 0.001051617 2 6 -0.011903842 -0.000785667 -0.019326119 3 6 -0.020902917 0.011092070 -0.022147945 4 6 -0.003772109 0.002043621 0.002420614 5 6 0.000386238 0.001144916 -0.000929566 6 1 -0.000657423 0.000306193 -0.000509014 7 1 -0.000437445 -0.000251062 -0.000567473 8 6 0.000215914 0.000672722 -0.000411218 9 6 0.000384711 0.000364785 0.001078966 10 6 0.000440714 -0.000966553 0.001214076 11 1 0.000311117 -0.000253155 0.000511863 12 1 -0.000164452 -0.000039903 -0.000139836 13 1 0.000221364 -0.000012842 0.000369498 14 1 -0.000086382 0.000072263 -0.000100845 15 16 0.011267062 0.012268214 0.017411073 16 8 0.021758255 -0.018584144 0.016269213 17 8 0.000602236 -0.002930112 0.002193092 18 1 0.001722414 -0.000133134 0.000615336 19 1 0.001357551 0.000444539 0.000996668 ------------------------------------------------------------------- Cartesian Forces: Max 0.022147945 RMS 0.007615060 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 = 0.000009390 at pt 28 Maximum DWI gradient std dev = 0.004709527 at pt 25 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.51568 # 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 -0.521497 -0.401314 1.749252 2 6 0 -0.213972 0.821889 1.047895 3 6 0 0.621262 -1.493493 -0.048263 4 6 0 -0.091758 -1.580474 1.219183 5 6 0 1.612689 -0.366791 -0.168609 6 1 0 0.879676 -2.429946 -0.560151 7 1 0 -0.596500 1.750642 1.480039 8 6 0 1.103781 0.920825 0.375372 9 6 0 1.731399 2.091312 0.198938 10 6 0 2.784845 -0.517048 -0.792457 11 1 0 3.489895 0.291577 -0.934710 12 1 0 3.129874 -1.455873 -1.201982 13 1 0 2.662686 2.196726 -0.336237 14 1 0 1.363336 3.027631 0.589669 15 16 0 -1.323062 0.394450 -0.737137 16 8 0 -0.513515 -0.901597 -1.077769 17 8 0 -2.704437 0.477452 -0.341584 18 1 0 -0.369360 -2.548571 1.617004 19 1 0 -1.182078 -0.361963 2.615263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443156 0.000000 3 C 2.393704 2.694471 0.000000 4 C 1.362376 2.411561 1.456840 0.000000 5 C 2.869518 2.495903 1.505612 2.510803 0.000000 6 H 3.378162 3.788972 1.098067 2.198026 2.224235 7 H 2.170027 1.093462 3.787224 3.379223 3.475928 8 C 2.505420 1.482751 2.498243 2.897901 1.487566 9 C 3.700297 2.473183 3.760895 4.224549 2.488262 10 C 4.172000 3.764645 2.487641 3.667753 1.336306 11 H 4.875964 4.234452 3.493038 4.579527 2.131728 12 H 4.811901 4.629412 2.761452 4.031932 2.134435 13 H 4.608482 3.475797 4.227063 4.926818 2.775286 14 H 4.081041 2.750122 4.625818 4.873215 3.487013 15 S 2.730912 2.144557 2.796296 3.040333 3.085668 16 O 2.870957 2.752922 1.642541 2.432024 2.373464 17 O 3.147865 2.872578 3.876975 3.673847 4.402299 18 H 2.156699 3.421700 2.206273 1.082837 3.446317 19 H 1.089904 2.189835 3.409805 2.150026 3.944704 6 7 8 9 10 6 H 0.000000 7 H 4.880450 0.000000 8 C 3.486128 2.190855 0.000000 9 C 4.662984 2.678878 1.339803 0.000000 10 C 2.709763 4.662633 2.501455 2.982642 0.000000 11 H 3.789489 4.965733 2.793887 2.759802 1.082223 12 H 2.534592 5.600075 3.498826 4.062121 1.080809 13 H 4.963402 3.757678 2.136468 1.079268 2.754565 14 H 5.598317 2.502881 2.133524 1.079275 4.061491 15 S 3.586167 2.698707 2.721087 3.617362 4.208182 16 O 2.131844 3.685599 2.836985 3.953116 3.332936 17 O 4.620238 3.063123 3.900401 4.751142 5.596833 18 H 2.512801 4.307388 3.968439 5.287023 4.458879 19 H 4.314006 2.468752 3.447871 4.510602 5.231930 11 12 13 14 15 11 H 0.000000 12 H 1.804059 0.000000 13 H 2.161490 3.782758 0.000000 14 H 3.785759 5.141252 1.798893 0.000000 15 S 4.818109 4.844422 4.392620 3.988833 0.000000 16 O 4.179883 3.687402 4.498637 4.662805 1.565610 17 O 6.225440 6.206224 5.635773 4.890544 1.439287 18 H 5.428770 4.624426 5.960395 5.928886 3.887532 19 H 5.903962 5.861820 5.480918 4.698033 3.439568 16 17 18 19 16 O 0.000000 17 O 2.691446 0.000000 18 H 3.161504 4.294819 0.000000 19 H 3.791658 3.430035 2.537378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5882812 0.9627203 0.8675689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3830476604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 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) = -0.103249230133E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-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 -0.000838358 -0.003950616 0.001189758 2 6 -0.013271462 -0.001205271 -0.021013188 3 6 -0.021691131 0.011417751 -0.022555257 4 6 -0.003514401 0.001860097 0.002019991 5 6 0.000260567 0.001183790 -0.001010663 6 1 -0.000620265 0.000323330 -0.000476425 7 1 -0.000566585 -0.000267998 -0.000738256 8 6 0.000084307 0.000673763 -0.000722969 9 6 0.000324817 0.000396254 0.001392816 10 6 0.000497707 -0.001140573 0.001496804 11 1 0.000364735 -0.000306681 0.000597430 12 1 -0.000200839 -0.000051576 -0.000155821 13 1 0.000268760 -0.000029561 0.000479830 14 1 -0.000116948 0.000085693 -0.000131033 15 16 0.012769972 0.014332927 0.019446918 16 8 0.021845072 -0.020155386 0.015914399 17 8 0.000875676 -0.003576134 0.002507688 18 1 0.001960397 -0.000120895 0.000646461 19 1 0.001567978 0.000531089 0.001111516 ------------------------------------------------------------------- Cartesian Forces: Max 0.022555257 RMS 0.008045895 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 = 0.000010595 at pt 19 Maximum DWI gradient std dev = 0.004270959 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.81881 # 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 -0.522114 -0.404511 1.750161 2 6 0 -0.225456 0.820761 1.029858 3 6 0 0.603356 -1.484090 -0.066835 4 6 0 -0.094548 -1.578801 1.220771 5 6 0 1.612827 -0.365805 -0.169488 6 1 0 0.873900 -2.426912 -0.564735 7 1 0 -0.602803 1.748044 1.471834 8 6 0 1.103734 0.921383 0.374607 9 6 0 1.731626 2.091640 0.200253 10 6 0 2.785261 -0.518083 -0.791072 11 1 0 3.493810 0.288351 -0.928384 12 1 0 3.127728 -1.456509 -1.203579 13 1 0 2.665587 2.196342 -0.330832 14 1 0 1.361988 3.028525 0.588238 15 16 0 -1.318844 0.399219 -0.730801 16 8 0 -0.500265 -0.914417 -1.068218 17 8 0 -2.703780 0.474992 -0.339927 18 1 0 -0.349302 -2.550394 1.623872 19 1 0 -1.166119 -0.356357 2.627212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451941 0.000000 3 C 2.394503 2.683654 0.000000 4 C 1.357212 2.410702 1.467641 0.000000 5 C 2.871328 2.495126 1.510010 2.513824 0.000000 6 H 3.376049 3.781361 1.100006 2.201185 2.224948 7 H 2.171973 1.094343 3.777434 3.374797 3.474379 8 C 2.508689 1.485337 2.496307 2.898757 1.487302 9 C 3.703017 2.476601 3.759013 4.224750 2.487943 10 C 4.172468 3.764665 2.493671 3.669596 1.335723 11 H 4.876711 4.236876 3.498362 4.580550 2.131183 12 H 4.811718 4.627964 2.768647 4.034290 2.133988 13 H 4.610467 3.478770 4.227065 4.927223 2.774696 14 H 4.084806 2.754856 4.622590 4.873300 3.486911 15 S 2.726891 2.114974 2.771742 3.036462 3.081401 16 O 2.864217 2.736473 1.595392 2.417744 2.360900 17 O 3.146689 2.852710 3.853534 3.669050 4.401032 18 H 2.156531 3.425328 2.214283 1.082304 3.440714 19 H 1.089165 2.195903 3.414778 2.149584 3.942608 6 7 8 9 10 6 H 0.000000 7 H 4.874271 0.000000 8 C 3.485149 2.190786 0.000000 9 C 4.662426 2.680399 1.339459 0.000000 10 C 2.710748 4.662086 2.501679 2.983877 0.000000 11 H 3.790623 4.967292 2.794813 2.762420 1.082235 12 H 2.535654 5.598559 3.498799 4.063153 1.080782 13 H 4.963802 3.759382 2.136013 1.079489 2.755766 14 H 5.597265 2.506148 2.133631 1.079314 4.062835 15 S 3.580883 2.680233 2.713571 3.610612 4.205800 16 O 2.104630 3.681179 2.832793 3.953067 3.320929 17 O 4.612090 3.052416 3.899613 4.751649 5.596364 18 H 2.510273 4.308589 3.965502 5.282559 4.448339 19 H 4.317106 2.465913 3.443701 4.503304 5.227257 11 12 13 14 15 11 H 0.000000 12 H 1.803964 0.000000 13 H 2.164129 3.783991 0.000000 14 H 3.788583 5.142371 1.799052 0.000000 15 S 4.817984 4.841410 4.389228 3.979947 0.000000 16 O 4.173589 3.670766 4.499243 4.664614 1.584159 17 O 6.228261 6.203473 5.638549 4.890040 1.441031 18 H 5.416824 4.613111 5.953312 5.926667 3.896757 19 H 5.896850 5.858534 5.472501 4.691073 3.445355 16 17 18 19 16 O 0.000000 17 O 2.704873 0.000000 18 H 3.153817 4.307323 0.000000 19 H 3.796181 3.443756 2.547092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5924012 0.9659592 0.8687093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6271512307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 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) = -0.151036348321E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.58D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-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 -0.000794639 -0.003042000 0.001098683 2 6 -0.013850755 -0.001635643 -0.021387301 3 6 -0.020093429 0.010420604 -0.020570209 4 6 -0.002856824 0.001599938 0.001429211 5 6 0.000012633 0.001143231 -0.001070876 6 1 -0.000520600 0.000302258 -0.000400453 7 1 -0.000692691 -0.000264558 -0.000904280 8 6 -0.000224880 0.000638989 -0.001122151 9 6 0.000205996 0.000388663 0.001733086 10 6 0.000514869 -0.001308106 0.001777089 11 1 0.000402786 -0.000353904 0.000667285 12 1 -0.000230236 -0.000065632 -0.000157892 13 1 0.000311162 -0.000048793 0.000601446 14 1 -0.000150200 0.000093262 -0.000154917 15 16 0.013730218 0.015715946 0.020386932 16 8 0.019199514 -0.019887184 0.013620011 17 8 0.001267269 -0.004216897 0.002696059 18 1 0.002071772 -0.000074681 0.000629731 19 1 0.001698036 0.000594506 0.001128546 ------------------------------------------------------------------- Cartesian Forces: Max 0.021387301 RMS 0.007795196 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= -0.0014242252 Current lowest Hessian eigenvalue = 0.0001626400 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010717 at pt 19 Maximum DWI gradient std dev = 0.004575691 at pt 36 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 = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 2.12188 # 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 -0.522673 -0.406997 1.750948 2 6 0 -0.238069 0.819168 1.010535 3 6 0 0.586415 -1.475372 -0.084184 4 6 0 -0.096798 -1.577247 1.221911 5 6 0 1.612708 -0.364813 -0.170485 6 1 0 0.869020 -2.424065 -0.568647 7 1 0 -0.610912 1.745351 1.461266 8 6 0 1.103320 0.921946 0.373378 9 6 0 1.731735 2.091965 0.202003 10 6 0 2.785711 -0.519353 -0.789317 11 1 0 3.498360 0.284399 -0.920897 12 1 0 3.125147 -1.457367 -1.205224 13 1 0 2.669192 2.195717 -0.323627 14 1 0 1.360142 3.029555 0.586496 15 16 0 -1.314043 0.404750 -0.723811 16 8 0 -0.488571 -0.927528 -1.060025 17 8 0 -2.702767 0.471885 -0.338035 18 1 0 -0.327142 -2.551825 1.631021 19 1 0 -1.147987 -0.349735 2.639903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460373 0.000000 3 C 2.395665 2.672657 0.000000 4 C 1.353047 2.409864 1.477512 0.000000 5 C 2.872896 2.494392 1.514617 2.516182 0.000000 6 H 3.374299 3.773330 1.102083 2.203634 2.225337 7 H 2.173546 1.095439 3.767634 3.370648 3.472735 8 C 2.511501 1.488575 2.494732 2.899355 1.486947 9 C 3.704915 2.480698 3.757600 4.224556 2.487705 10 C 4.172646 3.764884 2.499618 3.670564 1.335205 11 H 4.877037 4.239966 3.503756 4.580668 2.130793 12 H 4.811322 4.626383 2.775286 4.035627 2.133502 13 H 4.611505 3.482390 4.227551 4.926931 2.774153 14 H 4.087889 2.760417 4.619831 4.873301 3.486911 15 S 2.722064 2.082646 2.748768 3.032463 3.076405 16 O 2.858965 2.720462 1.551772 2.404756 2.350171 17 O 3.144693 2.830898 3.830793 3.663803 4.399030 18 H 2.157058 3.428779 2.221545 1.081772 3.433869 19 H 1.088365 2.202073 3.419921 2.149997 3.939536 6 7 8 9 10 6 H 0.000000 7 H 4.867728 0.000000 8 C 3.483977 2.190911 0.000000 9 C 4.661835 2.682141 1.339112 0.000000 10 C 2.711149 4.661659 2.501928 2.985392 0.000000 11 H 3.791212 4.969427 2.796039 2.765712 1.082219 12 H 2.535714 5.596938 3.498700 4.064437 1.080771 13 H 4.964176 3.761351 2.135478 1.079758 2.757181 14 H 5.596207 2.509873 2.133869 1.079348 4.064463 15 S 3.576595 2.658226 2.704618 3.602858 4.203123 16 O 2.079453 3.676433 2.830074 3.954721 3.310713 17 O 4.604060 3.038924 3.898072 4.751959 5.595499 18 H 2.507123 4.309879 3.961688 5.276917 4.436083 19 H 4.320411 2.463132 3.438414 4.494225 5.221332 11 12 13 14 15 11 H 0.000000 12 H 1.803851 0.000000 13 H 2.167345 3.785516 0.000000 14 H 3.792109 5.143732 1.799228 0.000000 15 S 4.817940 4.837938 4.385643 3.969606 0.000000 16 O 4.169382 3.655239 4.502045 4.667685 1.602937 17 O 6.231281 6.199889 5.641786 4.889138 1.442874 18 H 5.402862 4.600046 5.944562 5.923661 3.906474 19 H 5.888121 5.854189 5.461932 4.682606 3.451289 16 17 18 19 16 O 0.000000 17 O 2.717037 0.000000 18 H 3.147400 4.320138 0.000000 19 H 3.802386 3.458398 2.557504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5965375 0.9693485 0.8698362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8723932915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 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) = -0.195071209604E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.97D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591726 -0.001926472 0.000758373 2 6 -0.013542685 -0.001967985 -0.020440210 3 6 -0.016262143 0.008184484 -0.016538825 4 6 -0.001893585 0.001346115 0.000862084 5 6 -0.000310825 0.001028442 -0.001100886 6 1 -0.000368414 0.000237382 -0.000288994 7 1 -0.000791215 -0.000239270 -0.001029958 8 6 -0.000708374 0.000580435 -0.001576849 9 6 0.000032033 0.000332406 0.002087974 10 6 0.000496453 -0.001456635 0.002039302 11 1 0.000416666 -0.000388063 0.000708794 12 1 -0.000244774 -0.000081998 -0.000138513 13 1 0.000342139 -0.000067504 0.000726947 14 1 -0.000184278 0.000091942 -0.000166179 15 16 0.013998932 0.016384730 0.020049596 16 8 0.014117035 -0.017857425 0.009658363 17 8 0.001736618 -0.004832149 0.002773720 18 1 0.002032495 0.000003922 0.000580720 19 1 0.001725647 0.000627642 0.001034541 ------------------------------------------------------------------- Cartesian Forces: Max 0.020440210 RMS 0.006961072 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 = 0.000009798 at pt 29 Maximum DWI gradient std dev = 0.005445780 at pt 36 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 = 0.30290 NET REACTION COORDINATE UP TO THIS POINT = 2.42477 # 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 -0.523026 -0.408656 1.751380 2 6 0 -0.252112 0.817038 0.989465 3 6 0 0.571434 -1.467991 -0.099545 4 6 0 -0.098256 -1.575684 1.222702 5 6 0 1.612195 -0.363817 -0.171677 6 1 0 0.865420 -2.421771 -0.571666 7 1 0 -0.621400 1.742592 1.447638 8 6 0 1.102238 0.922538 0.371419 9 6 0 1.731644 2.092258 0.204457 10 6 0 2.786211 -0.520993 -0.786980 11 1 0 3.503728 0.279448 -0.911801 12 1 0 3.122063 -1.458613 -1.206723 13 1 0 2.673805 2.194769 -0.313588 14 1 0 1.357516 3.030710 0.584438 15 16 0 -1.308427 0.411400 -0.715992 16 8 0 -0.479590 -0.940769 -1.053993 17 8 0 -2.701188 0.467734 -0.335772 18 1 0 -0.302591 -2.552549 1.638826 19 1 0 -1.127182 -0.341734 2.653177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468412 0.000000 3 C 2.397073 2.661867 0.000000 4 C 1.349773 2.408982 1.486075 0.000000 5 C 2.873904 2.493654 1.519074 2.517649 0.000000 6 H 3.372975 3.765089 1.104093 2.205514 2.225498 7 H 2.174811 1.096788 3.758254 3.366784 3.471035 8 C 2.513534 1.492440 2.493630 2.899480 1.486511 9 C 3.705546 2.485500 3.756844 4.223642 2.487578 10 C 4.172162 3.765301 2.504916 3.670333 1.334772 11 H 4.876553 4.243838 3.508797 4.579510 2.130604 12 H 4.810349 4.624596 2.780582 4.035625 2.132980 13 H 4.611035 3.486701 4.228663 4.925528 2.773719 14 H 4.089918 2.766820 4.617800 4.872938 3.487031 15 S 2.716113 2.046687 2.728735 3.028457 3.070386 16 O 2.855722 2.705061 1.514459 2.394133 2.342418 17 O 3.141441 2.806464 3.809579 3.657821 4.395870 18 H 2.158133 3.431958 2.227582 1.081285 3.425620 19 H 1.087530 2.208266 3.425089 2.151182 3.935031 6 7 8 9 10 6 H 0.000000 7 H 4.861084 0.000000 8 C 3.482799 2.191270 0.000000 9 C 4.661455 2.684135 1.338758 0.000000 10 C 2.710858 4.661453 2.502286 2.987330 0.000000 11 H 3.791167 4.972366 2.797744 2.769945 1.082182 12 H 2.534444 5.595253 3.498586 4.066126 1.080792 13 H 4.964806 3.763609 2.134861 1.080068 2.759004 14 H 5.595381 2.514055 2.134229 1.079375 4.066516 15 S 3.573975 2.631611 2.693517 3.593681 4.200054 16 O 2.057925 3.671334 2.829469 3.958851 3.303478 17 O 4.596257 3.021810 3.895256 4.751939 5.593989 18 H 2.503524 4.311197 3.956778 5.269701 4.421815 19 H 4.323960 2.460397 3.431489 4.482569 5.213584 11 12 13 14 15 11 H 0.000000 12 H 1.803747 0.000000 13 H 2.171425 3.787589 0.000000 14 H 3.796630 5.145474 1.799407 0.000000 15 S 4.817945 4.833943 4.381839 3.957166 0.000000 16 O 4.168450 3.641894 4.508182 4.672480 1.621596 17 O 6.234440 6.195129 5.645679 4.887608 1.444827 18 H 5.386462 4.584987 5.933623 5.919499 3.916869 19 H 5.877097 5.848276 5.448214 4.671914 3.457074 16 17 18 19 16 O 0.000000 17 O 2.726760 0.000000 18 H 3.143316 4.332945 0.000000 19 H 3.810686 3.473694 2.568377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6006643 0.9729497 0.8709580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1127277386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 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) = -0.232417922635E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-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 -0.000240203 -0.000790880 0.000210117 2 6 -0.012232731 -0.002057709 -0.018126666 3 6 -0.011072191 0.005183858 -0.011405512 4 6 -0.000724948 0.001140138 0.000497718 5 6 -0.000655140 0.000833060 -0.001103191 6 1 -0.000194254 0.000140193 -0.000161845 7 1 -0.000826803 -0.000190448 -0.001065363 8 6 -0.001302166 0.000506760 -0.002040663 9 6 -0.000186500 0.000225094 0.002434997 10 6 0.000452240 -0.001561709 0.002262265 11 1 0.000396577 -0.000400225 0.000705846 12 1 -0.000234397 -0.000100056 -0.000088254 13 1 0.000351253 -0.000081629 0.000841603 14 1 -0.000215129 0.000078750 -0.000156305 15 16 0.013383343 0.016268732 0.018181325 16 8 0.007645133 -0.014536641 0.004909264 17 8 0.002202597 -0.005384518 0.002761481 18 1 0.001828513 0.000105434 0.000517533 19 1 0.001624806 0.000621796 0.000825649 ------------------------------------------------------------------- Cartesian Forces: Max 0.018181325 RMS 0.005785322 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 = 0.000007796 at pt 33 Maximum DWI gradient std dev = 0.006710387 at pt 36 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 = 0.30252 NET REACTION COORDINATE UP TO THIS POINT = 2.72729 # 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 -0.522911 -0.409250 1.751099 2 6 0 -0.267368 0.814490 0.966916 3 6 0 0.559651 -1.462809 -0.111973 4 6 0 -0.098414 -1.573971 1.223343 5 6 0 1.611082 -0.362886 -0.173183 6 1 0 0.863507 -2.420528 -0.573533 7 1 0 -0.634393 1.739975 1.430890 8 6 0 1.100079 0.923170 0.368351 9 6 0 1.731212 2.092456 0.208006 10 6 0 2.786771 -0.523166 -0.783764 11 1 0 3.509916 0.273298 -0.900815 12 1 0 3.118610 -1.460502 -1.207494 13 1 0 2.679685 2.193450 -0.299414 14 1 0 1.353745 3.031891 0.582285 15 16 0 -1.301900 0.419510 -0.707512 16 8 0 -0.474866 -0.953767 -1.051036 17 8 0 -2.698778 0.461978 -0.332963 18 1 0 -0.276153 -2.552044 1.647745 19 1 0 -1.103954 -0.332119 2.666169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475732 0.000000 3 C 2.398534 2.652179 0.000000 4 C 1.347331 2.408121 1.492808 0.000000 5 C 2.873837 2.492913 1.522854 2.517814 0.000000 6 H 3.372137 3.757286 1.105708 2.206969 2.225542 7 H 2.175806 1.098409 3.750199 3.363419 3.469471 8 C 2.514246 1.496664 2.493124 2.898812 1.486043 9 C 3.704152 2.490676 3.756973 4.221508 2.487658 10 C 4.170433 3.765896 2.508843 3.668373 1.334445 11 H 4.874650 4.248433 3.512890 4.576515 2.130668 12 H 4.808231 4.622607 2.783603 4.033744 2.132417 13 H 4.608175 3.491454 4.230592 4.922407 2.773572 14 H 4.090161 2.773593 4.616807 4.871723 3.487329 15 S 2.708955 2.007479 2.713515 3.024988 3.063187 16 O 2.854955 2.691081 1.487006 2.387293 2.339005 17 O 3.136359 2.779515 3.790910 3.650900 4.390993 18 H 2.159429 3.434698 2.231952 1.080895 3.416116 19 H 1.086698 2.214057 3.429886 2.152918 3.928650 6 7 8 9 10 6 H 0.000000 7 H 4.855018 0.000000 8 C 3.481871 2.191928 0.000000 9 C 4.661624 2.686219 1.338383 0.000000 10 C 2.709820 4.661637 2.502836 2.989865 0.000000 11 H 3.790421 4.976272 2.800077 2.775357 1.082125 12 H 2.531610 5.593671 3.498521 4.068418 1.080862 13 H 4.966129 3.765993 2.134169 1.080405 2.761534 14 H 5.595097 2.518307 2.134670 1.079400 4.069163 15 S 3.573899 2.600376 2.679674 3.582833 4.196628 16 O 2.042214 3.666286 2.831608 3.966288 3.300776 17 O 4.588746 3.001023 3.890482 4.751413 5.591510 18 H 2.500040 4.312399 3.950693 5.260584 4.405688 19 H 4.327588 2.457636 3.422496 4.467583 5.203487 11 12 13 14 15 11 H 0.000000 12 H 1.803672 0.000000 13 H 2.176684 3.790598 0.000000 14 H 3.802432 5.147781 1.799581 0.000000 15 S 4.817916 4.829631 4.377947 3.942151 0.000000 16 O 4.172138 3.632400 4.518971 4.679426 1.639478 17 O 6.237462 6.188921 5.650397 4.885189 1.446845 18 H 5.367684 4.568181 5.920145 5.913721 3.928043 19 H 5.863250 5.840254 5.430388 4.658264 3.462059 16 17 18 19 16 O 0.000000 17 O 2.732352 0.000000 18 H 3.142832 4.344725 0.000000 19 H 3.820970 3.488387 2.578857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6046044 0.9767652 0.8720783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3357957085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000423 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 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) = -0.262037148821E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-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 0.000204669 0.000169569 -0.000401620 2 6 -0.009894123 -0.001749818 -0.014493031 3 6 -0.006262603 0.002379076 -0.006772323 4 6 0.000481646 0.001005427 0.000397708 5 6 -0.000969693 0.000556923 -0.001112722 6 1 -0.000059321 0.000045154 -0.000060323 7 1 -0.000757761 -0.000119642 -0.000956519 8 6 -0.001823635 0.000422547 -0.002418575 9 6 -0.000409361 0.000088437 0.002721461 10 6 0.000390264 -0.001594959 0.002418329 11 1 0.000337137 -0.000381164 0.000648963 12 1 -0.000190285 -0.000118407 -0.000001939 13 1 0.000323597 -0.000084444 0.000915893 14 1 -0.000233473 0.000052363 -0.000114320 15 16 0.011732092 0.015220725 0.014600238 16 8 0.001726889 -0.010854228 0.000975374 17 8 0.002538611 -0.005807250 0.002666895 18 1 0.001485536 0.000202398 0.000452298 19 1 0.001379815 0.000567294 0.000534213 ------------------------------------------------------------------- Cartesian Forces: Max 0.015220725 RMS 0.004571240 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005161 at pt 33 Maximum DWI gradient std dev = 0.007473619 at pt 36 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 = 0.30206 NET REACTION COORDINATE UP TO THIS POINT = 3.02935 # 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 -0.521960 -0.408542 1.749774 2 6 0 -0.282537 0.812099 0.944637 3 6 0 0.551314 -1.460198 -0.121369 4 6 0 -0.096599 -1.571933 1.224111 5 6 0 1.609094 -0.362185 -0.175239 6 1 0 0.862916 -2.420599 -0.574508 7 1 0 -0.648620 1.738004 1.412780 8 6 0 1.096576 0.923824 0.363841 9 6 0 1.730299 2.092503 0.213080 10 6 0 2.787388 -0.526023 -0.779336 11 1 0 3.516531 0.266035 -0.888042 12 1 0 3.115361 -1.463364 -1.206350 13 1 0 2.686727 2.191931 -0.280220 14 1 0 1.348604 3.032836 0.580845 15 16 0 -1.294742 0.429136 -0.699274 16 8 0 -0.475310 -0.966152 -1.051166 17 8 0 -2.695335 0.453960 -0.329458 18 1 0 -0.249327 -2.549760 1.658015 19 1 0 -1.080041 -0.321217 2.677220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481733 0.000000 3 C 2.399807 2.644808 0.000000 4 C 1.345635 2.407548 1.497529 0.000000 5 C 2.872144 2.492255 1.525592 2.516159 0.000000 6 H 3.371727 3.751026 1.106707 2.208151 2.225593 7 H 2.176527 1.100216 3.744590 3.360953 3.468410 8 C 2.513099 1.500586 2.493250 2.896986 1.485632 9 C 3.699909 2.495220 3.758131 4.217563 2.488168 10 C 4.166771 3.766575 2.511101 3.664029 1.334223 11 H 4.870578 4.253212 3.515704 4.570998 2.130977 12 H 4.804313 4.620626 2.784157 4.029345 2.131813 13 H 4.602065 3.495818 4.233588 4.916969 2.774135 14 H 4.087601 2.779323 4.616939 4.868911 3.487934 15 S 2.701246 1.968162 2.703975 3.023116 3.055007 16 O 2.856286 2.680031 1.470565 2.384801 2.340249 17 O 3.129005 2.751940 3.774657 3.642972 4.383832 18 H 2.160454 3.436874 2.234811 1.080622 3.405882 19 H 1.085926 2.218617 3.433758 2.154756 3.920414 6 7 8 9 10 6 H 0.000000 7 H 4.850570 0.000000 8 C 3.481416 2.192913 0.000000 9 C 4.662697 2.687788 1.337964 0.000000 10 C 2.708314 4.662332 2.503548 2.993160 0.000000 11 H 3.789192 4.980859 2.802870 2.781920 1.082045 12 H 2.527653 5.592509 3.498523 4.071532 1.080979 13 H 4.968735 3.767869 2.133423 1.080733 2.765235 14 H 5.595595 2.521429 2.135074 1.079429 4.072550 15 S 3.576597 2.567368 2.663330 3.570722 4.193152 16 O 2.033093 3.662448 2.836385 3.977236 3.303453 17 O 4.580862 2.978792 3.883300 4.750306 5.587755 18 H 2.497584 4.313293 3.943618 5.249511 4.388374 19 H 4.330845 2.454654 3.411672 4.449274 5.191023 11 12 13 14 15 11 H 0.000000 12 H 1.803629 0.000000 13 H 2.183369 3.795079 0.000000 14 H 3.809557 5.150855 1.799757 0.000000 15 S 4.817736 4.825732 4.374374 3.924950 0.000000 16 O 4.180872 3.628253 4.535011 4.688500 1.655937 17 O 6.239760 6.181364 5.655931 4.881874 1.448807 18 H 5.347222 4.550381 5.904303 5.905849 3.939990 19 H 5.846745 5.829924 5.408410 4.641419 3.465521 16 17 18 19 16 O 0.000000 17 O 2.732415 0.000000 18 H 3.146195 4.353773 0.000000 19 H 3.831775 3.500027 2.587522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6080348 0.9807093 0.8732202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5322853674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000442 -0.000007 0.000363 Rot= 1.000000 0.000084 0.000010 -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) = -0.284537282110E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-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 0.000639493 0.000787068 -0.000822343 2 6 -0.006850130 -0.001022973 -0.010019516 3 6 -0.003329482 0.000643821 -0.003891770 4 6 0.001446672 0.000953706 0.000429793 5 6 -0.001209964 0.000259041 -0.001189425 6 1 -0.000018026 -0.000013016 -0.000026156 7 1 -0.000571600 -0.000040284 -0.000699926 8 6 -0.001983863 0.000336391 -0.002549531 9 6 -0.000541090 -0.000018666 0.002859312 10 6 0.000312476 -0.001551216 0.002480124 11 1 0.000249779 -0.000330734 0.000553948 12 1 -0.000116343 -0.000134922 0.000107488 13 1 0.000249823 -0.000066973 0.000906419 14 1 -0.000224661 0.000017033 -0.000032089 15 16 0.009154496 0.013162015 0.009665892 16 8 -0.001954062 -0.007685207 -0.000861197 17 8 0.002622100 -0.006014070 0.002457788 18 1 0.001097711 0.000256998 0.000378268 19 1 0.001026669 0.000461989 0.000252920 ------------------------------------------------------------------- Cartesian Forces: Max 0.013162015 RMS 0.003450719 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 = 0.000003183 at pt 33 Maximum DWI gradient std dev = 0.007823708 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 = 0.30197 NET REACTION COORDINATE UP TO THIS POINT = 3.33132 # 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 -0.519746 -0.406441 1.747459 2 6 0 -0.295649 0.810881 0.925215 3 6 0 0.544866 -1.459493 -0.129113 4 6 0 -0.092314 -1.569283 1.225145 5 6 0 1.605882 -0.361853 -0.178342 6 1 0 0.861967 -2.421677 -0.575833 7 1 0 -0.661413 1.737358 1.396619 8 6 0 1.092003 0.924478 0.357839 9 6 0 1.728965 2.092456 0.220108 10 6 0 2.788063 -0.529778 -0.773271 11 1 0 3.523054 0.257865 -0.873447 12 1 0 3.113246 -1.467646 -1.201611 13 1 0 2.694327 2.190874 -0.256253 14 1 0 1.342350 3.033140 0.581920 15 16 0 -1.287566 0.440010 -0.692769 16 8 0 -0.480623 -0.977878 -1.052985 17 8 0 -2.690790 0.442845 -0.325194 18 1 0 -0.223119 -2.545465 1.669352 19 1 0 -1.057688 -0.309979 2.685094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485994 0.000000 3 C 2.400800 2.640582 0.000000 4 C 1.344512 2.407589 1.500689 0.000000 5 C 2.868622 2.491779 1.527414 2.512277 0.000000 6 H 3.371645 3.747352 1.107208 2.209241 2.225822 7 H 2.176932 1.101982 3.742035 3.359636 3.468114 8 C 2.510005 1.503462 2.493953 2.893730 1.485332 9 C 3.692423 2.497734 3.760371 4.211353 2.489487 10 C 4.160636 3.767161 2.512219 3.656612 1.334050 11 H 4.863608 4.257171 3.517521 4.562175 2.131377 12 H 4.798104 4.619052 2.783325 4.021827 2.131198 13 H 4.592513 3.498600 4.238105 4.909042 2.776184 14 H 4.081250 2.781965 4.617933 4.863569 3.489044 15 S 2.694576 1.933731 2.698819 3.023951 3.046254 16 O 2.858419 2.673415 1.461889 2.385461 2.344780 17 O 3.119392 2.726843 3.758564 3.633770 4.373842 18 H 2.160905 3.438612 2.236875 1.080444 3.395199 19 H 1.085285 2.221307 3.436469 2.156210 3.911081 6 7 8 9 10 6 H 0.000000 7 H 4.848590 0.000000 8 C 3.481582 2.194153 0.000000 9 C 4.665041 2.687783 1.337484 0.000000 10 C 2.707049 4.663390 2.504174 2.997432 0.000000 11 H 3.788126 4.985164 2.805431 2.789326 1.081955 12 H 2.523892 5.592039 3.498509 4.075763 1.081118 13 H 4.973460 3.768110 2.132677 1.080985 2.770928 14 H 5.596981 2.521478 2.135262 1.079475 4.076887 15 S 3.580980 2.537858 2.645910 3.558565 4.190193 16 O 2.028491 3.661387 2.842981 3.991240 3.311093 17 O 4.570600 2.959523 3.874020 4.748980 5.582526 18 H 2.496715 4.313822 3.935748 5.236530 4.369967 19 H 4.333357 2.451284 3.400172 4.428689 5.176717 11 12 13 14 15 11 H 0.000000 12 H 1.803614 0.000000 13 H 2.191858 3.801837 0.000000 14 H 3.817815 5.155011 1.799941 0.000000 15 S 4.817456 4.823403 4.371675 3.907124 0.000000 16 O 4.193891 3.630131 4.555884 4.699406 1.670724 17 O 6.240725 6.172918 5.662141 4.878392 1.450571 18 H 5.325250 4.531606 5.886624 5.895255 3.952938 19 H 5.828280 5.817504 5.383624 4.621685 3.467749 16 17 18 19 16 O 0.000000 17 O 2.726348 0.000000 18 H 3.151945 4.358624 0.000000 19 H 3.840876 3.506508 2.593382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106297 0.9846446 0.8744259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7042488280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 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) = -0.300957938226E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000964391 0.001027353 -0.000852735 2 6 -0.003817688 -0.000146676 -0.005700795 3 6 -0.002105142 -0.000002282 -0.002520688 4 6 0.001911299 0.000948134 0.000393312 5 6 -0.001316175 0.000051120 -0.001336238 6 1 -0.000053892 -0.000028873 -0.000050906 7 1 -0.000326169 0.000023348 -0.000390300 8 6 -0.001613641 0.000280745 -0.002291049 9 6 -0.000461260 -0.000042167 0.002768770 10 6 0.000232779 -0.001455187 0.002420417 11 1 0.000161971 -0.000266061 0.000454949 12 1 -0.000036356 -0.000145613 0.000205601 13 1 0.000144577 -0.000026532 0.000780368 14 1 -0.000176330 -0.000016576 0.000084557 15 16 0.006115183 0.010274289 0.004561448 16 8 -0.003459994 -0.005140984 -0.000944928 17 8 0.002409868 -0.005917025 0.002066961 18 1 0.000761986 0.000259598 0.000278596 19 1 0.000664593 0.000323390 0.000072661 ------------------------------------------------------------------- Cartesian Forces: Max 0.010274289 RMS 0.002454470 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 = 0.000002015 at pt 33 Maximum DWI gradient std dev = 0.009023163 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 = 0.30170 NET REACTION COORDINATE UP TO THIS POINT = 3.63302 # 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 -0.515854 -0.403021 1.744836 2 6 0 -0.304803 0.811745 0.910918 3 6 0 0.538483 -1.459490 -0.136643 4 6 0 -0.085673 -1.565711 1.226231 5 6 0 1.601239 -0.361798 -0.183142 6 1 0 0.858571 -2.422962 -0.579083 7 1 0 -0.669951 1.738561 1.385343 8 6 0 1.087465 0.925225 0.350952 9 6 0 1.727850 2.092551 0.229302 10 6 0 2.788878 -0.534716 -0.765209 11 1 0 3.529289 0.248813 -0.856584 12 1 0 3.113111 -1.473837 -1.191835 13 1 0 2.701452 2.191449 -0.230068 14 1 0 1.336432 3.032383 0.588393 15 16 0 -1.281293 0.451335 -0.689474 16 8 0 -0.490188 -0.988449 -1.054807 17 8 0 -2.685405 0.427866 -0.320440 18 1 0 -0.198050 -2.539407 1.680508 19 1 0 -1.038315 -0.299773 2.689955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488496 0.000000 3 C 2.401607 2.639512 0.000000 4 C 1.343821 2.408265 1.502757 0.000000 5 C 2.863718 2.491418 1.528574 2.506274 0.000000 6 H 3.371914 3.746581 1.107469 2.210347 2.226369 7 H 2.177006 1.103359 3.742230 3.359302 3.468423 8 C 2.505550 1.504941 2.495195 2.889140 1.485143 9 C 3.682245 2.497346 3.763709 4.203048 2.491981 10 C 4.151978 3.767389 2.512883 3.645796 1.333863 11 H 4.853397 4.259251 3.518741 4.549568 2.131607 12 H 4.789579 4.618180 2.782507 4.010948 2.130692 13 H 4.580674 3.498999 4.244587 4.899502 2.780601 14 H 4.070666 2.780091 4.619451 4.855068 3.490824 15 S 2.691038 1.909106 2.696008 3.027855 3.037523 16 O 2.860312 2.671917 1.457076 2.387467 2.350863 17 O 3.108487 2.707559 3.740234 3.622865 4.360933 18 H 2.160852 3.440042 2.238468 1.080315 3.384171 19 H 1.084839 2.222271 3.438153 2.156992 3.902023 6 7 8 9 10 6 H 0.000000 7 H 4.849084 0.000000 8 C 3.482487 2.195448 0.000000 9 C 4.668938 2.685366 1.336989 0.000000 10 C 2.706696 4.664351 2.504407 3.002893 0.000000 11 H 3.787892 4.987906 2.806810 2.797088 1.081886 12 H 2.521756 5.592218 3.498419 4.081385 1.081242 13 H 4.981044 3.765770 2.132102 1.081066 2.779567 14 H 5.599298 2.516879 2.135059 1.079555 4.082406 15 S 3.585078 2.517053 2.630223 3.548617 4.188595 16 O 2.025658 3.663772 2.850842 4.007641 3.322953 17 O 4.555643 2.947825 3.864283 4.748706 5.576035 18 H 2.497150 4.314026 3.927333 5.222080 4.349949 19 H 4.335057 2.447961 3.389764 4.407913 5.161470 11 12 13 14 15 11 H 0.000000 12 H 1.803641 0.000000 13 H 2.202650 3.811663 0.000000 14 H 3.826858 5.160603 1.800092 0.000000 15 S 4.817743 4.823840 4.370504 3.891945 0.000000 16 O 4.210263 3.638426 4.580230 4.712084 1.682941 17 O 6.240348 6.164300 5.668917 4.876952 1.451988 18 H 5.301327 4.511051 5.868425 5.881513 3.966707 19 H 5.808778 5.803539 5.358972 4.599919 3.470410 16 17 18 19 16 O 0.000000 17 O 2.713710 0.000000 18 H 3.157968 4.358375 0.000000 19 H 3.846812 3.507826 2.596341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121819 0.9882173 0.8756261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8490830835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000432 0.000005 0.000633 Rot= 1.000000 0.000041 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) = -0.312581004085E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001127115 0.000994694 -0.000563794 2 6 -0.001608330 0.000447858 -0.002674651 3 6 -0.001621436 -0.000010856 -0.001822880 4 6 0.001811534 0.000916509 0.000233640 5 6 -0.001195883 0.000006067 -0.001423668 6 1 -0.000099797 -0.000016089 -0.000084053 7 1 -0.000127239 0.000051882 -0.000166712 8 6 -0.000898759 0.000298271 -0.001699571 9 6 -0.000137333 -0.000004042 0.002447242 10 6 0.000178320 -0.001325323 0.002214958 11 1 0.000100649 -0.000212603 0.000373013 12 1 0.000014493 -0.000143157 0.000253025 13 1 0.000061026 0.000017607 0.000559103 14 1 -0.000092492 -0.000036163 0.000198512 15 16 0.003321927 0.007093487 0.000939232 16 8 -0.003670436 -0.003058079 -0.000452260 17 8 0.001933276 -0.005439042 0.001490156 18 1 0.000504770 0.000222148 0.000165644 19 1 0.000398595 0.000196830 0.000013066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093487 RMS 0.001699508 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 = 0.000000950 at pt 33 Maximum DWI gradient std dev = 0.009971305 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 = 0.30115 NET REACTION COORDINATE UP TO THIS POINT = 3.93416 # 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 -0.510179 -0.398552 1.742840 2 6 0 -0.309509 0.814584 0.901765 3 6 0 0.531506 -1.458910 -0.144393 4 6 0 -0.077925 -1.561196 1.226855 5 6 0 1.595710 -0.361575 -0.189631 6 1 0 0.852094 -2.423368 -0.584785 7 1 0 -0.673625 1.741447 1.378722 8 6 0 1.084431 0.926371 0.344404 9 6 0 1.728316 2.092984 0.240167 10 6 0 2.790027 -0.540903 -0.755396 11 1 0 3.535724 0.238602 -0.837421 12 1 0 3.114699 -1.481993 -1.177543 13 1 0 2.707647 2.194041 -0.206123 14 1 0 1.333712 3.030544 0.602107 15 16 0 -1.276954 0.461647 -0.689419 16 8 0 -0.502780 -0.996640 -1.055859 17 8 0 -2.680149 0.409403 -0.316006 18 1 0 -0.175565 -2.532409 1.689497 19 1 0 -1.021353 -0.291207 2.693368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489756 0.000000 3 C 2.402313 2.640175 0.000000 4 C 1.343438 2.409076 1.504058 0.000000 5 C 2.858422 2.490855 1.529288 2.499316 0.000000 6 H 3.372462 3.747463 1.107656 2.211406 2.227128 7 H 2.176900 1.104148 3.743595 3.359371 3.468763 8 C 2.500764 1.505396 2.496840 2.884056 1.485061 9 C 3.671054 2.494945 3.767784 4.193936 2.495430 10 C 4.141594 3.767049 2.513361 3.632557 1.333657 11 H 4.840768 4.259383 3.519540 4.534199 2.131548 12 H 4.779353 4.617682 2.782233 3.997531 2.130407 13 H 4.568851 3.497649 4.252464 4.890260 2.787086 14 H 4.057081 2.774969 4.621255 4.844286 3.493131 15 S 2.691425 1.895358 2.693718 3.033426 3.029799 16 O 2.861901 2.673982 1.454032 2.389563 2.357397 17 O 3.098453 2.695751 3.719512 3.610437 4.346648 18 H 2.160592 3.441049 2.239531 1.080196 3.373582 19 H 1.084586 2.222462 3.439155 2.157218 3.894311 6 7 8 9 10 6 H 0.000000 7 H 4.850656 0.000000 8 C 3.483981 2.196571 0.000000 9 C 4.673943 2.681269 1.336578 0.000000 10 C 2.707095 4.664812 2.504299 3.009276 0.000000 11 H 3.788373 4.988832 2.806880 2.804755 1.081859 12 H 2.521295 5.592535 3.498361 4.088083 1.081327 13 H 4.990684 3.761592 2.131877 1.080960 2.790772 14 H 5.602305 2.508845 2.134502 1.079690 4.088876 15 S 3.587074 2.505814 2.619332 3.543592 4.189248 16 O 2.023152 3.667901 2.859711 4.025327 3.337747 17 O 4.535810 2.944926 3.856872 4.751667 5.569468 18 H 2.498065 4.313987 3.919186 5.207646 4.328779 19 H 4.336151 2.445586 3.381487 4.388992 5.146158 11 12 13 14 15 11 H 0.000000 12 H 1.803715 0.000000 13 H 2.215399 3.823947 0.000000 14 H 3.836149 5.167403 1.800186 0.000000 15 S 4.820117 4.827279 4.371706 3.883665 0.000000 16 O 4.228836 3.651921 4.605360 4.726497 1.691220 17 O 6.240042 6.156288 5.676738 4.881024 1.452970 18 H 5.276123 4.488778 5.851975 5.865729 3.979531 19 H 5.789138 5.788683 5.337504 4.577525 3.474963 16 17 18 19 16 O 0.000000 17 O 2.695417 0.000000 18 H 3.162694 4.353072 0.000000 19 H 3.850098 3.506964 2.597326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130783 0.9908607 0.8765500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9572036043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000443 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 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) = -0.320906129256E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-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 0.001122003 0.000870350 -0.000258994 2 6 -0.000501440 0.000613782 -0.001257348 3 6 -0.001281292 0.000185905 -0.001362171 4 6 0.001362580 0.000823881 0.000031783 5 6 -0.000858009 0.000074070 -0.001300890 6 1 -0.000110212 0.000006179 -0.000091147 7 1 -0.000030002 0.000054064 -0.000075169 8 6 -0.000277109 0.000363854 -0.001094605 9 6 0.000281710 0.000011836 0.002007708 10 6 0.000148875 -0.001159371 0.001890898 11 1 0.000069915 -0.000181777 0.000305428 12 1 0.000020740 -0.000125221 0.000239741 13 1 0.000045272 0.000032766 0.000345692 14 1 -0.000002090 -0.000043643 0.000247464 15 16 0.001279350 0.004362317 -0.000455335 16 8 -0.003145625 -0.001549235 -0.000155357 17 8 0.001296346 -0.004627353 0.000892350 18 1 0.000316434 0.000164250 0.000075855 19 1 0.000262552 0.000123347 0.000014097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004627353 RMS 0.001191890 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 = 0.000000323 at pt 26 Maximum DWI gradient std dev = 0.010267149 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 = 0.30157 NET REACTION COORDINATE UP TO THIS POINT = 4.23574 # 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 -0.502987 -0.393143 1.741617 2 6 0 -0.311167 0.818663 0.895275 3 6 0 0.524256 -1.457012 -0.152343 4 6 0 -0.070587 -1.555887 1.226531 5 6 0 1.590345 -0.360755 -0.196897 6 1 0 0.843837 -2.422266 -0.592151 7 1 0 -0.674253 1.745568 1.373780 8 6 0 1.083393 0.928248 0.338726 9 6 0 1.731721 2.093515 0.252039 10 6 0 2.791698 -0.548184 -0.744395 11 1 0 3.543247 0.226671 -0.816431 12 1 0 3.116661 -1.491800 -1.160781 13 1 0 2.714541 2.196967 -0.185593 14 1 0 1.336496 3.028111 0.621373 15 16 0 -1.275168 0.469969 -0.690859 16 8 0 -0.516309 -1.001888 -1.056652 17 8 0 -2.676302 0.388574 -0.312483 18 1 0 -0.156851 -2.525119 1.695299 19 1 0 -1.004481 -0.283146 2.696822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490491 0.000000 3 C 2.402942 2.640857 0.000000 4 C 1.343227 2.409584 1.504961 0.000000 5 C 2.853231 2.489902 1.529807 2.492626 0.000000 6 H 3.373092 3.748345 1.107826 2.212326 2.227853 7 H 2.176861 1.104515 3.744595 3.359420 3.468722 8 C 2.496153 1.505507 2.498648 2.879373 1.485066 9 C 3.660086 2.492466 3.771967 4.185222 2.498994 10 C 4.130284 3.766239 2.513521 3.618382 1.333467 11 H 4.826986 4.258743 3.519958 4.517854 2.131365 12 H 4.767894 4.616883 2.781855 3.982702 2.130253 13 H 4.557993 3.496127 4.260283 4.882105 2.793901 14 H 4.042725 2.769743 4.623278 4.833129 3.495485 15 S 2.694098 1.888573 2.690944 3.038337 3.024114 16 O 2.863749 2.677033 1.451788 2.391340 2.363942 17 O 3.090907 2.690264 3.698028 3.597117 4.333490 18 H 2.160388 3.441617 2.240210 1.080090 3.364160 19 H 1.084441 2.222666 3.439875 2.157263 3.887513 6 7 8 9 10 6 H 0.000000 7 H 4.851838 0.000000 8 C 3.485665 2.197423 0.000000 9 C 4.679025 2.677327 1.336298 0.000000 10 C 2.707310 4.664846 2.504259 3.015793 0.000000 11 H 3.788665 4.989126 2.806685 2.812181 1.081857 12 H 2.520880 5.592458 3.498476 4.094949 1.081383 13 H 5.000214 3.757570 2.131948 1.080815 2.802511 14 H 5.605530 2.500828 2.133865 1.079852 4.095464 15 S 3.586774 2.500198 2.613977 3.544904 4.192721 16 O 2.020701 3.671575 2.869068 4.043245 3.353545 17 O 4.513360 2.948409 3.853651 4.759850 5.564449 18 H 2.498877 4.313913 3.912063 5.194370 4.307473 19 H 4.336987 2.444417 3.374509 4.371760 5.130614 11 12 13 14 15 11 H 0.000000 12 H 1.803801 0.000000 13 H 2.228626 3.836626 0.000000 14 H 3.845140 5.174424 1.800279 0.000000 15 S 4.826188 4.832963 4.376711 3.884178 0.000000 16 O 4.248183 3.667333 4.629235 4.742315 1.695887 17 O 6.242032 6.149296 5.687493 4.893035 1.453606 18 H 5.250892 4.465515 5.837871 5.849937 3.989352 19 H 5.769289 5.772847 5.318873 4.555446 3.480925 16 17 18 19 16 O 0.000000 17 O 2.674461 0.000000 18 H 3.165861 4.343780 0.000000 19 H 3.852722 3.507436 2.597685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6143279 0.9922309 0.8768766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0273130512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000496 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 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) = -0.326966639973E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-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 0.000980076 0.000756910 -0.000117549 2 6 -0.000088651 0.000577051 -0.000746305 3 6 -0.000925799 0.000316199 -0.001008346 4 6 0.000867973 0.000702559 -0.000129775 5 6 -0.000461783 0.000133711 -0.001003765 6 1 -0.000089453 0.000021023 -0.000076223 7 1 0.000001929 0.000050907 -0.000051837 8 6 0.000062993 0.000405442 -0.000693677 9 6 0.000611558 -0.000044879 0.001563899 10 6 0.000123628 -0.000953876 0.001520138 11 1 0.000048965 -0.000160925 0.000240817 12 1 0.000006906 -0.000100505 0.000194601 13 1 0.000063446 0.000013103 0.000218768 14 1 0.000064177 -0.000048755 0.000217245 15 16 -0.000072452 0.002413015 -0.000491703 16 8 -0.002238899 -0.000622762 -0.000147195 17 8 0.000661091 -0.003662593 0.000475865 18 1 0.000185114 0.000113092 0.000021938 19 1 0.000199181 0.000091282 0.000013103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662593 RMS 0.000833024 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 = 0.000000160 at pt 25 Maximum DWI gradient std dev = 0.012472795 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30201 NET REACTION COORDINATE UP TO THIS POINT = 4.53774 # 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 -0.494880 -0.386625 1.740534 2 6 0 -0.311234 0.823719 0.889273 3 6 0 0.517449 -1.453839 -0.160349 4 6 0 -0.064539 -1.549790 1.224987 5 6 0 1.586024 -0.359366 -0.203851 6 1 0 0.835460 -2.419826 -0.600075 7 1 0 -0.673297 1.750955 1.368279 8 6 0 1.084030 0.930863 0.333638 9 6 0 1.738840 2.093490 0.264519 10 6 0 2.794041 -0.556293 -0.732653 11 1 0 3.552134 0.213026 -0.794569 12 1 0 3.118251 -1.502850 -1.143025 13 1 0 2.724549 2.197660 -0.166159 14 1 0 1.345458 3.025495 0.642603 15 16 0 -1.276406 0.476017 -0.692194 16 8 0 -0.528459 -1.004167 -1.058203 17 8 0 -2.674893 0.366371 -0.309529 18 1 0 -0.142376 -2.517535 1.698089 19 1 0 -0.986729 -0.274289 2.700341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491075 0.000000 3 C 2.403562 2.641154 0.000000 4 C 1.343107 2.409795 1.505681 0.000000 5 C 2.848076 2.488814 1.530234 2.486573 0.000000 6 H 3.373746 3.748820 1.107980 2.213100 2.228415 7 H 2.177075 1.104673 3.745034 3.359470 3.468368 8 C 2.491603 1.505647 2.500368 2.875301 1.485121 9 C 3.649533 2.491072 3.775692 4.177100 2.501844 10 C 4.118548 3.765343 2.513164 3.604286 1.333311 11 H 4.812967 4.258390 3.519942 4.501828 2.131237 12 H 4.755585 4.615683 2.780688 3.967347 2.130100 13 H 4.547386 3.495372 4.266704 4.874185 2.799293 14 H 4.029250 2.766458 4.625447 4.822914 3.497376 15 S 2.696869 1.885071 2.687958 3.041069 3.021564 16 O 2.866255 2.679742 1.449921 2.392882 2.369963 17 O 3.085809 2.689456 3.677834 3.583345 4.323572 18 H 2.160287 3.441900 2.240672 1.080006 3.355955 19 H 1.084327 2.223035 3.440557 2.157314 3.880802 6 7 8 9 10 6 H 0.000000 7 H 4.852440 0.000000 8 C 3.487223 2.198006 0.000000 9 C 4.683336 2.674700 1.336134 0.000000 10 C 2.706727 4.664734 2.504545 3.021448 0.000000 11 H 3.788147 4.989730 2.807077 2.818838 1.081846 12 H 2.519281 5.591934 3.498792 4.100928 1.081429 13 H 5.007805 3.754917 2.132105 1.080721 2.812472 14 H 5.608553 2.495281 2.133374 1.079968 4.101088 15 S 3.585299 2.496949 2.613594 3.552918 4.199505 16 O 2.018477 3.674165 2.877791 4.060260 3.368320 17 O 4.491089 2.956095 3.855102 4.774254 5.562336 18 H 2.499453 4.314007 3.906053 5.182243 4.286901 19 H 4.337792 2.444227 3.367747 4.355265 5.114606 11 12 13 14 15 11 H 0.000000 12 H 1.803859 0.000000 13 H 2.240215 3.847472 0.000000 14 H 3.852903 5.180461 1.800361 0.000000 15 S 4.836781 4.840679 4.387301 3.893031 0.000000 16 O 4.266416 3.681627 4.650753 4.758412 1.698332 17 O 6.247771 6.144039 5.703345 4.913320 1.454036 18 H 5.226731 4.442207 5.824752 5.835485 3.995101 19 H 5.749187 5.756013 5.301031 4.534529 3.486569 16 17 18 19 16 O 0.000000 17 O 2.654442 0.000000 18 H 3.168042 4.331406 0.000000 19 H 3.856084 3.509937 2.597997 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168769 0.9921848 0.8763613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0618189593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000585 -0.000002 0.000755 Rot= 1.000000 -0.000031 0.000117 0.000098 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) = -0.331338131743E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-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 0.000738457 0.000651454 -0.000108078 2 6 0.000032401 0.000499654 -0.000556236 3 6 -0.000583240 0.000328185 -0.000708861 4 6 0.000476851 0.000584428 -0.000208013 5 6 -0.000132307 0.000127412 -0.000673937 6 1 -0.000060624 0.000023707 -0.000054547 7 1 0.000010987 0.000047108 -0.000047105 8 6 0.000207438 0.000388779 -0.000461681 9 6 0.000757781 -0.000156719 0.001161230 10 6 0.000104723 -0.000725254 0.001157563 11 1 0.000027505 -0.000135105 0.000177244 12 1 -0.000002296 -0.000073994 0.000146425 13 1 0.000074955 -0.000019153 0.000156934 14 1 0.000092714 -0.000048322 0.000154205 15 16 -0.000886461 0.001162050 -0.000198754 16 8 -0.001297244 -0.000081171 -0.000256596 17 8 0.000190799 -0.002724075 0.000324138 18 1 0.000098182 0.000077574 -0.000002935 19 1 0.000149380 0.000073441 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724075 RMS 0.000585112 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017203962 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 = 0.30182 NET REACTION COORDINATE UP TO THIS POINT = 4.83956 # 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 -0.487130 -0.378949 1.738764 2 6 0 -0.310583 0.829673 0.882633 3 6 0 0.511816 -1.449853 -0.167950 4 6 0 -0.060320 -1.542939 1.222302 5 6 0 1.583405 -0.357872 -0.209622 6 1 0 0.827956 -2.416660 -0.607518 7 1 0 -0.671338 1.757736 1.361163 8 6 0 1.085937 0.933768 0.328883 9 6 0 1.749485 2.092232 0.277067 10 6 0 2.797231 -0.564693 -0.720740 11 1 0 3.561873 0.198762 -0.773346 12 1 0 3.119879 -1.514356 -1.125223 13 1 0 2.738608 2.194440 -0.146122 14 1 0 1.359746 3.022726 0.662689 15 16 0 -1.280871 0.479762 -0.692884 16 8 0 -0.537201 -1.003314 -1.061310 17 8 0 -2.676153 0.343850 -0.305727 18 1 0 -0.132480 -2.509490 1.698602 19 1 0 -0.969872 -0.264153 2.702766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491609 0.000000 3 C 2.404222 2.641269 0.000000 4 C 1.343046 2.409833 1.506255 0.000000 5 C 2.843196 2.488066 1.530510 2.481254 0.000000 6 H 3.374427 3.749067 1.108098 2.213744 2.228819 7 H 2.177599 1.104733 3.745219 3.359625 3.468001 8 C 2.487072 1.505902 2.501620 2.871616 1.485192 9 C 3.639470 2.490913 3.778390 4.169332 2.503489 10 C 4.107394 3.764780 2.512411 3.591375 1.333188 11 H 4.799882 4.258665 3.519557 4.487361 2.131188 12 H 4.743636 4.614545 2.778943 3.952892 2.129914 13 H 4.536575 3.495496 4.270826 4.865654 2.802289 14 H 4.017497 2.765475 4.627408 4.814047 3.498484 15 S 2.698206 1.883122 2.685646 3.041216 3.023119 16 O 2.869277 2.681438 1.448422 2.394472 2.374645 17 O 3.081266 2.691495 3.660532 3.568953 4.318041 18 H 2.160230 3.442025 2.240974 1.079949 3.348886 19 H 1.084214 2.223511 3.441263 2.157395 3.874275 6 7 8 9 10 6 H 0.000000 7 H 4.852749 0.000000 8 C 3.488376 2.198304 0.000000 9 C 4.686344 2.673488 1.336047 0.000000 10 C 2.705670 4.664651 2.505119 3.025333 0.000000 11 H 3.787114 4.990652 2.808096 2.823711 1.081807 12 H 2.516959 5.591246 3.499236 4.105104 1.081466 13 H 5.012557 3.753712 2.132193 1.080694 2.818942 14 H 5.610985 2.492663 2.133107 1.080009 4.104852 15 S 3.583810 2.494766 2.617615 3.567061 4.209819 16 O 2.016712 3.675563 2.884354 4.074628 3.380357 17 O 4.471048 2.965953 3.860576 4.794034 5.563777 18 H 2.499849 4.314331 3.900858 5.170919 4.268332 19 H 4.338601 2.444801 3.361054 4.339524 5.099195 11 12 13 14 15 11 H 0.000000 12 H 1.803871 0.000000 13 H 2.248089 3.854760 0.000000 14 H 3.858281 5.184574 1.800415 0.000000 15 S 4.851556 4.850775 4.404007 3.908593 0.000000 16 O 4.281392 3.693167 4.668418 4.772795 1.699498 17 O 6.257210 6.141538 5.724491 4.939907 1.454364 18 H 5.205132 4.420647 5.811464 5.822823 3.996703 19 H 5.730127 5.739562 5.283339 4.515817 3.490067 16 17 18 19 16 O 0.000000 17 O 2.638346 0.000000 18 H 3.170092 4.316151 0.000000 19 H 3.860289 3.511708 2.598290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212941 0.9907546 0.8749652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0680972314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000656 -0.000008 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000138 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) = -0.334474629992E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-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 0.000454850 0.000538944 -0.000147413 2 6 0.000053181 0.000411617 -0.000463877 3 6 -0.000319143 0.000277022 -0.000463226 4 6 0.000204518 0.000472353 -0.000211258 5 6 0.000074563 0.000077258 -0.000403227 6 1 -0.000038254 0.000019547 -0.000035080 7 1 0.000012884 0.000041026 -0.000045700 8 6 0.000254740 0.000328660 -0.000315401 9 6 0.000719430 -0.000254157 0.000818095 10 6 0.000100832 -0.000511303 0.000837492 11 1 0.000012238 -0.000102200 0.000121905 12 1 -0.000002830 -0.000049081 0.000105478 13 1 0.000064923 -0.000042137 0.000119982 14 1 0.000089936 -0.000041943 0.000097790 15 16 -0.001213256 0.000447955 -0.000025094 16 8 -0.000577794 0.000214328 -0.000349133 17 8 -0.000031062 -0.001940556 0.000384013 18 1 0.000043661 0.000053744 -0.000009755 19 1 0.000096581 0.000058923 -0.000015591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940556 RMS 0.000428648 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022999102 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 = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 5.14118 # 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 -0.481330 -0.370428 1.735734 2 6 0 -0.309667 0.836232 0.874988 3 6 0 0.507653 -1.445573 -0.174639 4 6 0 -0.058420 -1.535595 1.218766 5 6 0 1.582703 -0.356783 -0.213748 6 1 0 0.821579 -2.413396 -0.613729 7 1 0 -0.668724 1.765681 1.352148 8 6 0 1.088754 0.936388 0.324482 9 6 0 1.762289 2.089629 0.288894 10 6 0 2.801291 -0.572756 -0.709282 11 1 0 3.571719 0.185286 -0.754016 12 1 0 3.122196 -1.525352 -1.108273 13 1 0 2.755437 2.187604 -0.125837 14 1 0 1.377014 3.019748 0.679829 15 16 0 -1.287887 0.481502 -0.693203 16 8 0 -0.541651 -0.999491 -1.066250 17 8 0 -2.679067 0.321955 -0.299167 18 1 0 -0.127515 -2.501091 1.697585 19 1 0 -0.956900 -0.252974 2.702848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492106 0.000000 3 C 2.404901 2.641281 0.000000 4 C 1.343027 2.409745 1.506692 0.000000 5 C 2.839172 2.487910 1.530596 2.476889 0.000000 6 H 3.375095 3.749144 1.108166 2.214266 2.229114 7 H 2.178352 1.104753 3.745276 3.359863 3.467825 8 C 2.482855 1.506211 2.502107 2.868179 1.485250 9 C 3.630297 2.491488 3.779766 4.161958 2.503963 10 C 4.098126 3.764734 2.511658 3.580834 1.333100 11 H 4.789037 4.259406 3.519074 4.475624 2.131177 12 H 4.733669 4.613902 2.777386 3.941007 2.129734 13 H 4.526106 3.496101 4.272574 4.856743 2.803023 14 H 4.007702 2.765994 4.628715 4.806462 3.498822 15 S 2.697417 1.882013 2.684490 3.039061 3.028676 16 O 2.872364 2.681809 1.447410 2.396292 2.377543 17 O 3.074129 2.693915 3.646210 3.552802 4.316325 18 H 2.160177 3.442030 2.241156 1.079919 3.343067 19 H 1.084100 2.224040 3.441968 2.157517 3.868707 6 7 8 9 10 6 H 0.000000 7 H 4.852871 0.000000 8 C 3.488936 2.198307 0.000000 9 C 4.687952 2.673066 1.335994 0.000000 10 C 2.704874 4.664632 2.505787 3.027239 0.000000 11 H 3.786304 4.991486 2.809346 2.826343 1.081752 12 H 2.515160 5.590675 3.499691 4.107251 1.081487 13 H 5.014682 3.753311 2.132172 1.080714 2.821719 14 H 5.612562 2.491936 2.133015 1.079995 4.106614 15 S 3.582820 2.493179 2.625076 3.585270 4.222925 16 O 2.015514 3.675727 2.887903 4.084999 3.388922 17 O 4.453719 2.975343 3.868196 4.816236 5.568036 18 H 2.500129 4.314809 3.896279 5.160473 4.253162 19 H 4.339366 2.445895 3.354983 4.325385 5.086147 11 12 13 14 15 11 H 0.000000 12 H 1.803844 0.000000 13 H 2.251710 3.858203 0.000000 14 H 3.860934 5.186609 1.800448 0.000000 15 S 4.869005 4.862980 4.425060 3.928054 0.000000 16 O 4.291969 3.701631 4.681104 4.783759 1.699816 17 O 6.268803 6.141812 5.748436 4.968734 1.454683 18 H 5.187610 4.402900 5.798287 5.811979 3.994770 19 H 5.714050 5.725611 5.266814 4.500053 3.490297 16 17 18 19 16 O 0.000000 17 O 2.627391 0.000000 18 H 3.172553 4.297328 0.000000 19 H 3.864689 3.508347 2.598550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275191 0.9883660 0.8729712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632029674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000650 -0.000003 0.000585 Rot= 1.000000 -0.000001 0.000135 0.000164 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) = -0.336754259612E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211489 0.000421906 -0.000177048 2 6 0.000048210 0.000324594 -0.000389599 3 6 -0.000159310 0.000211654 -0.000291083 4 6 0.000026380 0.000364058 -0.000184989 5 6 0.000154264 0.000027399 -0.000215557 6 1 -0.000024164 0.000014411 -0.000020908 7 1 0.000012195 0.000032641 -0.000042533 8 6 0.000248430 0.000256288 -0.000212515 9 6 0.000571332 -0.000277641 0.000541860 10 6 0.000098017 -0.000345593 0.000584748 11 1 0.000005908 -0.000070333 0.000080596 12 1 -0.000000450 -0.000030599 0.000073438 13 1 0.000040022 -0.000048065 0.000090999 14 1 0.000071369 -0.000032608 0.000057762 15 16 -0.001161273 0.000098663 0.000013761 16 8 -0.000158604 0.000328749 -0.000376517 17 8 -0.000043380 -0.001358192 0.000498040 18 1 0.000010432 0.000037014 -0.000009944 19 1 0.000049133 0.000045655 -0.000020511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358192 RMS 0.000325142 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027898743 at pt 48 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 = 0.30183 NET REACTION COORDINATE UP TO THIS POINT = 5.44301 # 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 -0.478289 -0.361584 1.731396 2 6 0 -0.308625 0.843045 0.866621 3 6 0 0.504665 -1.441351 -0.180341 4 6 0 -0.059135 -1.528168 1.214544 5 6 0 1.583504 -0.356282 -0.216240 6 1 0 0.816169 -2.410363 -0.618581 7 1 0 -0.665738 1.774297 1.341732 8 6 0 1.092129 0.938516 0.320528 9 6 0 1.775484 2.086271 0.299226 10 6 0 2.805917 -0.580219 -0.698504 11 1 0 3.581173 0.173170 -0.736757 12 1 0 3.125226 -1.535399 -1.092574 13 1 0 2.772805 2.178899 -0.106696 14 1 0 1.394572 3.016810 0.693320 15 16 0 -1.296106 0.481846 -0.693511 16 8 0 -0.542363 -0.993447 -1.072841 17 8 0 -2.682013 0.301024 -0.288847 18 1 0 -0.127667 -2.492740 1.695285 19 1 0 -0.949356 -0.241397 2.700264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492566 0.000000 3 C 2.405584 2.641218 0.000000 4 C 1.343035 2.409553 1.507021 0.000000 5 C 2.836248 2.488197 1.530542 2.473606 0.000000 6 H 3.375724 3.749087 1.108185 2.214673 2.229334 7 H 2.179212 1.104758 3.745256 3.360122 3.467814 8 C 2.479319 1.506467 2.501950 2.865171 1.485285 9 C 3.622513 2.492199 3.780091 4.155455 2.503723 10 C 4.091237 3.765058 2.511136 3.573078 1.333049 11 H 4.780897 4.260291 3.518691 4.466987 2.131183 12 H 4.726306 4.613759 2.776393 3.932303 2.129597 13 H 4.516885 3.496722 4.272715 4.848495 2.802424 14 H 3.999844 2.766978 4.629300 4.800183 3.498677 15 S 2.694508 1.881381 2.684177 3.034951 3.036840 16 O 2.875257 2.681203 1.446873 2.398243 2.378877 17 O 3.062162 2.694785 3.633533 3.533499 4.316476 18 H 2.160108 3.441931 2.241258 1.079911 3.338636 19 H 1.084000 2.224589 3.442667 2.157693 3.864528 6 7 8 9 10 6 H 0.000000 7 H 4.852861 0.000000 8 C 3.488993 2.198063 0.000000 9 C 4.688537 2.672772 1.335953 0.000000 10 C 2.704610 4.664622 2.506402 3.027776 0.000000 11 H 3.786009 4.991991 2.810507 2.827319 1.081703 12 H 2.514354 5.590290 3.500086 4.107969 1.081489 13 H 5.015155 3.753029 2.132075 1.080742 2.822067 14 H 5.613363 2.491817 2.133014 1.079957 4.107028 15 S 3.582205 2.491988 2.634480 3.604770 4.237286 16 O 2.014848 3.675023 2.888862 4.091411 3.394387 17 O 4.438201 2.982396 3.875807 4.837584 5.573310 18 H 2.500317 4.315337 3.892477 5.151535 4.241919 19 H 4.340073 2.447258 3.350075 4.313673 5.076268 11 12 13 14 15 11 H 0.000000 12 H 1.803803 0.000000 13 H 2.252417 3.859037 0.000000 14 H 3.861688 5.187214 1.800457 0.000000 15 S 4.887229 4.876136 4.447513 3.948302 0.000000 16 O 4.298546 3.707466 4.689089 4.790950 1.699562 17 O 6.280484 6.143489 5.771883 4.995867 1.455056 18 H 5.174689 4.389758 5.786544 5.803127 3.989957 19 H 5.701814 5.715093 5.252746 4.487508 3.487266 16 17 18 19 16 O 0.000000 17 O 2.620765 0.000000 18 H 3.175275 4.273942 0.000000 19 H 3.868792 3.497300 2.598789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349255 0.9857156 0.8708210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0661151024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 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) = -0.338425604085E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-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 0.000059754 0.000306802 -0.000172006 2 6 0.000039701 0.000243627 -0.000304321 3 6 -0.000081134 0.000153408 -0.000186061 4 6 -0.000072504 0.000263237 -0.000155740 5 6 0.000153399 -0.000002580 -0.000101920 6 1 -0.000015852 0.000010740 -0.000012252 7 1 0.000010658 0.000023328 -0.000035578 8 6 0.000207377 0.000186779 -0.000138200 9 6 0.000398114 -0.000231956 0.000326867 10 6 0.000080434 -0.000231443 0.000405322 11 1 0.000003055 -0.000046677 0.000053185 12 1 0.000000574 -0.000018910 0.000050389 13 1 0.000016101 -0.000041193 0.000064515 14 1 0.000049752 -0.000022304 0.000031007 15 16 -0.000929563 -0.000040513 0.000020654 16 8 0.000026780 0.000329278 -0.000341935 17 8 0.000043373 -0.000939438 0.000523788 18 1 -0.000007830 0.000024764 -0.000009580 19 1 0.000017810 0.000033052 -0.000018134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939438 RMS 0.000243968 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032132668 at pt 72 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 = 0.30226 NET REACTION COORDINATE UP TO THIS POINT = 5.74527 # 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 -0.477649 -0.352929 1.726140 2 6 0 -0.307426 0.849835 0.858156 3 6 0 0.502301 -1.437302 -0.185406 4 6 0 -0.062258 -1.521041 1.209639 5 6 0 1.585164 -0.356291 -0.217376 6 1 0 0.811348 -2.407558 -0.622592 7 1 0 -0.662480 1.783064 1.330919 8 6 0 1.095738 0.940259 0.316984 9 6 0 1.787834 2.082889 0.307404 10 6 0 2.810779 -0.587280 -0.687987 11 1 0 3.590191 0.162023 -0.720611 12 1 0 3.128648 -1.544755 -1.077611 13 1 0 2.789016 2.169987 -0.090194 14 1 0 1.410729 3.014324 0.702919 15 16 0 -1.304433 0.481494 -0.693804 16 8 0 -0.540536 -0.985905 -1.080716 17 8 0 -2.683931 0.280826 -0.275278 18 1 0 -0.132427 -2.484902 1.691589 19 1 0 -0.946482 -0.230149 2.695679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492988 0.000000 3 C 2.406278 2.641151 0.000000 4 C 1.343060 2.409295 1.507279 0.000000 5 C 2.834160 2.488656 1.530425 2.471237 0.000000 6 H 3.376323 3.748984 1.108168 2.214988 2.229504 7 H 2.180099 1.104755 3.745226 3.360370 3.467847 8 C 2.476611 1.506623 2.501472 2.862829 1.485302 9 C 3.616411 2.492762 3.779841 4.150322 2.503211 10 C 4.086158 3.765509 2.510816 3.567525 1.333028 11 H 4.774839 4.261104 3.518430 4.460824 2.131203 12 H 4.720894 4.613877 2.775837 3.926061 2.129505 13 H 4.509465 3.497159 4.272080 4.841799 2.801342 14 H 3.993914 2.767882 4.629400 4.795414 3.498345 15 S 2.689975 1.881031 2.684127 3.029231 3.046086 16 O 2.878030 2.680207 1.446669 2.400177 2.379154 17 O 3.045489 2.693738 3.621066 3.510680 4.316763 18 H 2.160019 3.441759 2.241307 1.079920 3.335454 19 H 1.083921 2.225140 3.443376 2.157909 3.861481 6 7 8 9 10 6 H 0.000000 7 H 4.852802 0.000000 8 C 3.488777 2.197661 0.000000 9 C 4.688553 2.672361 1.335923 0.000000 10 C 2.704702 4.664552 2.506932 3.027709 0.000000 11 H 3.786070 4.992170 2.811503 2.827549 1.081667 12 H 2.514230 5.589995 3.500416 4.108022 1.081483 13 H 5.014832 3.752612 2.131951 1.080757 2.821410 14 H 5.613648 2.491703 2.133052 1.079913 4.106861 15 S 3.581650 2.491122 2.644424 3.623396 4.251738 16 O 2.014588 3.673969 2.888091 4.094592 3.397713 17 O 4.423235 2.987114 3.882206 4.856298 5.578152 18 H 2.500426 4.315852 3.889686 5.144714 4.233889 19 H 4.340737 2.448725 3.346447 4.304704 5.068900 11 12 13 14 15 11 H 0.000000 12 H 1.803763 0.000000 13 H 2.251939 3.858711 0.000000 14 H 3.861620 5.187170 1.800446 0.000000 15 S 4.905112 4.889294 4.468969 3.967136 0.000000 16 O 4.302363 3.711500 4.693263 4.794854 1.698970 17 O 6.291029 6.145125 5.792783 5.019475 1.455489 18 H 5.165540 4.380291 5.777333 5.796576 3.982864 19 H 5.692648 5.707240 5.241725 4.478185 3.481833 16 17 18 19 16 O 0.000000 17 O 2.616769 0.000000 18 H 3.177927 4.245938 0.000000 19 H 3.872612 3.479427 2.598998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428333 0.9833232 0.8688202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0866770179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000449 0.000019 0.000333 Rot= 1.000000 0.000038 0.000149 0.000172 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) = -0.339615946384E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003820 0.000196679 -0.000134845 2 6 0.000029549 0.000165063 -0.000207910 3 6 -0.000045870 0.000106183 -0.000122896 4 6 -0.000100213 0.000171855 -0.000123452 5 6 0.000126110 -0.000017275 -0.000042755 6 1 -0.000010957 0.000008428 -0.000007873 7 1 0.000008661 0.000014221 -0.000025517 8 6 0.000148955 0.000123443 -0.000086402 9 6 0.000241653 -0.000157951 0.000161185 10 6 0.000048922 -0.000151693 0.000285250 11 1 -0.000000652 -0.000031531 0.000036069 12 1 -0.000000177 -0.000011016 0.000034848 13 1 0.000000216 -0.000029078 0.000039737 14 1 0.000030729 -0.000013149 0.000012900 15 16 -0.000672947 -0.000069253 0.000043925 16 8 0.000076190 0.000274474 -0.000263311 17 8 0.000133965 -0.000616463 0.000424050 18 1 -0.000013812 0.000016022 -0.000009491 19 1 0.000003500 0.000021041 -0.000013513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672947 RMS 0.000172092 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038857989 at pt 96 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 = 0.30264 NET REACTION COORDINATE UP TO THIS POINT = 6.04791 # 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 -0.478387 -0.345034 1.720477 2 6 0 -0.305996 0.856298 0.850275 3 6 0 0.500109 -1.433388 -0.190430 4 6 0 -0.067093 -1.514612 1.203924 5 6 0 1.587259 -0.356745 -0.217412 6 1 0 0.806627 -2.404765 -0.626811 7 1 0 -0.658821 1.791414 1.320932 8 6 0 1.099286 0.941740 0.313594 9 6 0 1.798564 2.080006 0.312453 10 6 0 2.815952 -0.594459 -0.676504 11 1 0 3.599272 0.150948 -0.703443 12 1 0 3.132553 -1.554112 -1.061751 13 1 0 2.802941 2.161888 -0.078147 14 1 0 1.424602 3.012701 0.707866 15 16 0 -1.312430 0.481157 -0.693746 16 8 0 -0.537262 -0.977069 -1.089549 17 8 0 -2.684640 0.261044 -0.259744 18 1 0 -0.140487 -2.478082 1.686216 19 1 0 -0.946273 -0.220085 2.690126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493375 0.000000 3 C 2.406976 2.641124 0.000000 4 C 1.343094 2.409015 1.507495 0.000000 5 C 2.832392 2.489145 1.530288 2.469358 0.000000 6 H 3.376909 3.748899 1.108130 2.215254 2.229658 7 H 2.180964 1.104738 3.745222 3.360601 3.467848 8 C 2.474704 1.506700 2.500858 2.861257 1.485311 9 C 3.612182 2.493168 3.779261 4.146887 2.502631 10 C 4.081715 3.765941 2.510617 3.562954 1.333027 11 H 4.769559 4.261770 3.518255 4.455825 2.131238 12 H 4.716095 4.614059 2.775524 3.920789 2.129444 13 H 4.504089 3.497431 4.271025 4.837091 2.800141 14 H 3.990130 2.768633 4.629183 4.792473 3.497966 15 S 2.684528 1.880862 2.684047 3.022434 3.055678 16 O 2.880830 2.679111 1.446645 2.402089 2.378868 17 O 3.025914 2.691545 3.608120 3.485230 4.316546 18 H 2.159918 3.441552 2.241327 1.079939 3.333013 19 H 1.083859 2.225670 3.444086 2.158136 3.858916 6 7 8 9 10 6 H 0.000000 7 H 4.852748 0.000000 8 C 3.488424 2.197184 0.000000 9 C 4.688211 2.671902 1.335904 0.000000 10 C 2.705007 4.664353 2.507418 3.027520 0.000000 11 H 3.786344 4.992053 2.812410 2.827695 1.081641 12 H 2.514501 5.589656 3.500718 4.107892 1.081474 13 H 5.014042 3.752129 2.131821 1.080762 2.820576 14 H 5.613572 2.491596 2.133111 1.079870 4.106573 15 S 3.580981 2.490563 2.653911 3.639648 4.266237 16 O 2.014567 3.672832 2.885988 4.094801 3.400153 17 O 4.407972 2.990737 3.887178 4.871873 5.582301 18 H 2.500498 4.316330 3.887971 5.140361 4.227412 19 H 4.341377 2.450194 3.343958 4.298590 5.062479 11 12 13 14 15 11 H 0.000000 12 H 1.803730 0.000000 13 H 2.251448 3.858079 0.000000 14 H 3.861427 5.186948 1.800422 0.000000 15 S 4.922799 4.902614 4.487772 3.983036 0.000000 16 O 4.304929 3.715009 4.693925 4.795610 1.698225 17 O 6.300519 6.146360 5.810312 5.039222 1.455942 18 H 5.158301 4.372395 5.771141 5.792701 3.974263 19 H 5.684713 5.700266 5.233903 4.472283 3.475112 16 17 18 19 16 O 0.000000 17 O 2.613949 0.000000 18 H 3.180462 4.214532 0.000000 19 H 3.876372 3.457620 2.599169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508581 0.9813773 0.8670405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1247090680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 0.000151 0.000165 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) = -0.340379303485E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 -0.000010564 0.000092908 -0.000080959 2 6 0.000016125 0.000087376 -0.000111375 3 6 -0.000024674 0.000067111 -0.000081566 4 6 -0.000074837 0.000089532 -0.000084727 5 6 0.000104877 -0.000025559 -0.000020551 6 1 -0.000007394 0.000006865 -0.000006017 7 1 0.000006021 0.000005969 -0.000014160 8 6 0.000086226 0.000065198 -0.000051789 9 6 0.000110879 -0.000081436 0.000036112 10 6 0.000006466 -0.000087091 0.000203909 11 1 -0.000007164 -0.000022201 0.000025282 12 1 -0.000002211 -0.000004103 0.000024478 13 1 -0.000008094 -0.000016011 0.000017706 14 1 0.000015186 -0.000006098 0.000000519 15 16 -0.000443913 -0.000050847 0.000076636 16 8 0.000057750 0.000193581 -0.000158444 17 8 0.000186233 -0.000334671 0.000241730 18 1 -0.000010913 0.000009626 -0.000008711 19 1 0.000000003 0.000009850 -0.000008073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443913 RMS 0.000106306 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056426659 at pt 145 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 = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 6.35047 # 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 -0.479108 -0.339522 1.714973 2 6 0 -0.304192 0.861471 0.844243 3 6 0 0.497892 -1.429674 -0.196432 4 6 0 -0.072495 -1.510100 1.196874 5 6 0 1.589716 -0.357801 -0.216243 6 1 0 0.801641 -2.401609 -0.633376 7 1 0 -0.654407 1.797879 1.314193 8 6 0 1.102208 0.942909 0.309773 9 6 0 1.805782 2.078503 0.311068 10 6 0 2.822334 -0.602548 -0.660957 11 1 0 3.609726 0.138778 -0.680357 12 1 0 3.138312 -1.564465 -1.041007 13 1 0 2.811943 2.156249 -0.075750 14 1 0 1.433870 3.012892 0.704301 15 16 0 -1.319835 0.481787 -0.692574 16 8 0 -0.533481 -0.966619 -1.099055 17 8 0 -2.684504 0.242734 -0.243772 18 1 0 -0.149857 -2.473802 1.678116 19 1 0 -0.946226 -0.213559 2.684808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493703 0.000000 3 C 2.407577 2.641153 0.000000 4 C 1.343135 2.408813 1.507684 0.000000 5 C 2.830187 2.489607 1.530158 2.467313 0.000000 6 H 3.377464 3.748855 1.108080 2.215563 2.229846 7 H 2.181705 1.104701 3.745248 3.360820 3.467749 8 C 2.473818 1.506735 2.500118 2.860791 1.485330 9 C 3.610888 2.493478 3.778285 4.146160 2.502063 10 C 4.075996 3.766184 2.510568 3.557417 1.333049 11 H 4.762871 4.262094 3.518201 4.449893 2.131299 12 H 4.709739 4.614127 2.775481 3.914122 2.129419 13 H 4.501841 3.497590 4.269454 4.835459 2.798933 14 H 3.989940 2.769306 4.628582 4.792621 3.497609 15 S 2.679114 1.880824 2.684021 3.015540 3.065499 16 O 2.883567 2.677853 1.446679 2.403991 2.378651 17 O 3.006572 2.689331 3.595391 3.459838 4.316289 18 H 2.159842 3.441396 2.241364 1.079954 3.330491 19 H 1.083811 2.226112 3.444700 2.158326 3.855892 6 7 8 9 10 6 H 0.000000 7 H 4.852711 0.000000 8 C 3.487932 2.196709 0.000000 9 C 4.687395 2.671618 1.335886 0.000000 10 C 2.705657 4.663797 2.507906 3.027581 0.000000 11 H 3.786966 4.991361 2.813296 2.828369 1.081632 12 H 2.515354 5.589012 3.501037 4.107914 1.081464 13 H 5.012617 3.751794 2.131670 1.080756 2.820202 14 H 5.613013 2.491812 2.133186 1.079831 4.106479 15 S 3.580242 2.490383 2.661508 3.650518 4.281862 16 O 2.014597 3.671627 2.882113 4.090644 3.403818 17 O 4.392897 2.994499 3.890481 4.882680 5.586932 18 H 2.500712 4.316743 3.887666 5.139730 4.219807 19 H 4.341998 2.451454 3.342797 4.296713 5.054454 11 12 13 14 15 11 H 0.000000 12 H 1.803701 0.000000 13 H 2.252154 3.857714 0.000000 14 H 3.861627 5.186852 1.800390 0.000000 15 S 4.941496 4.917685 4.500654 3.992574 0.000000 16 O 4.308524 3.720599 4.689491 4.791563 1.697486 17 O 6.310210 6.148719 5.822431 5.053081 1.456328 18 H 5.149994 4.362635 5.769374 5.793127 3.965416 19 H 5.674961 5.691230 5.230727 4.471829 3.468400 16 17 18 19 16 O 0.000000 17 O 2.611694 0.000000 18 H 3.182994 4.183020 0.000000 19 H 3.880088 3.436043 2.599294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586619 0.9800114 0.8654139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1737678312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 0.000152 0.000142 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) = -0.340757091643E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 0.000004330 0.000004121 -0.000028559 2 6 -0.000000206 0.000017878 -0.000030312 3 6 -0.000001257 0.000035418 -0.000050660 4 6 -0.000026804 0.000023742 -0.000040728 5 6 0.000120601 -0.000035385 -0.000029765 6 1 -0.000003327 0.000006096 -0.000004507 7 1 0.000002542 -0.000000245 -0.000003644 8 6 0.000028182 0.000005773 -0.000028789 9 6 0.000015813 -0.000009506 -0.000040614 10 6 -0.000065810 -0.000020340 0.000144153 11 1 -0.000021664 -0.000018169 0.000017740 12 1 -0.000007413 0.000004474 0.000017392 13 1 -0.000006640 -0.000003294 0.000000011 14 1 0.000003540 -0.000001614 -0.000006489 15 16 -0.000238109 -0.000029123 0.000089228 16 8 0.000015848 0.000099711 -0.000047288 17 8 0.000183818 -0.000085157 0.000051856 18 1 -0.000004027 0.000005029 -0.000006456 19 1 0.000000582 0.000000591 -0.000002570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238109 RMS 0.000055906 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 = 0.000000044 at pt 39 Maximum DWI gradient std dev = 0.124423663 at pt 295 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 = 0.29883 NET REACTION COORDINATE UP TO THIS POINT = 6.64930 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000715 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 -0.519916 -0.368268 1.748241 2 6 0 -0.142701 0.825354 1.166045 3 6 0 0.750297 -1.560494 0.090552 4 6 0 -0.065969 -1.598674 1.202247 5 6 0 1.612813 -0.375370 -0.159795 6 1 0 0.951462 -2.455866 -0.499702 7 1 0 -0.564830 1.767744 1.520570 8 6 0 1.104533 0.915484 0.378354 9 6 0 1.728064 2.088786 0.192829 10 6 0 2.782704 -0.510391 -0.799761 11 1 0 3.465845 0.308626 -0.975746 12 1 0 3.141289 -1.451756 -1.191472 13 1 0 2.647286 2.196465 -0.362719 14 1 0 1.367788 3.023618 0.594388 15 16 0 -1.350790 0.372559 -0.776542 16 8 0 -0.614461 -0.826994 -1.164595 17 8 0 -2.708592 0.490672 -0.349995 18 1 0 -0.476077 -2.534301 1.570746 19 1 0 -1.263690 -0.387346 2.547711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380572 0.000000 3 C 2.404741 2.765213 0.000000 4 C 1.420590 2.425513 1.379715 0.000000 5 C 2.861675 2.506276 1.486985 2.483936 0.000000 6 H 3.402391 3.839051 1.091127 2.160225 2.209386 7 H 2.148581 1.091778 3.853788 3.418035 3.486932 8 C 2.482629 1.477895 2.517693 2.893072 1.488038 9 C 3.675574 2.458287 3.779383 4.223132 2.491926 10 C 4.173706 3.769165 2.454802 3.647922 1.340311 11 H 4.874893 4.227988 3.464794 4.566744 2.137137 12 H 4.818743 4.639796 2.715189 4.004744 2.135229 13 H 4.589682 3.464260 4.233056 4.920768 2.779506 14 H 4.049654 2.727771 4.652873 4.877575 3.490265 15 S 2.759295 2.331984 2.983808 3.074431 3.118127 16 O 2.950251 2.895634 1.993986 2.549171 2.484821 17 O 3.151297 2.999031 4.045402 3.709215 4.411433 18 H 2.173735 3.400324 2.154825 1.085992 3.466874 19 H 1.092115 2.153197 3.386746 2.170743 3.950316 6 7 8 9 10 6 H 0.000000 7 H 4.921334 0.000000 8 C 3.487179 2.194944 0.000000 9 C 4.662250 2.668957 1.341584 0.000000 10 C 2.688561 4.666886 2.497466 2.975437 0.000000 11 H 3.767115 4.960541 2.788845 2.748531 1.080944 12 H 2.506417 5.608536 3.495219 4.055728 1.080828 13 H 4.953663 3.748103 2.137800 1.079443 2.745253 14 H 5.603134 2.483958 2.135463 1.079333 4.053993 15 S 3.657457 2.800179 2.767158 3.655744 4.226809 16 O 2.355297 3.734333 2.893417 3.978919 3.431337 17 O 4.701116 3.118596 3.905237 4.746846 5.599889 18 H 2.516103 4.303253 3.977580 5.303756 4.509454 19 H 4.297953 2.487536 3.465827 4.541728 5.253001 11 12 13 14 15 11 H 0.000000 12 H 1.803002 0.000000 13 H 2.147040 3.773644 0.000000 14 H 3.773373 5.134547 1.799264 0.000000 15 S 4.821176 4.866114 4.413899 4.037107 0.000000 16 O 4.239598 3.807454 4.519215 4.674456 1.460031 17 O 6.208734 6.221111 5.620972 4.891273 1.428118 18 H 5.486857 4.678364 5.989477 5.936630 3.837280 19 H 5.938655 5.875227 5.517465 4.730203 3.411115 16 17 18 19 16 O 0.000000 17 O 2.604842 0.000000 18 H 3.227404 4.221828 0.000000 19 H 3.794207 3.354900 2.486807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5527754 0.9379769 0.8569565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4240830590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= -0.008337 0.000049 -0.007840 Rot= 0.999999 -0.000733 -0.000756 -0.000746 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612920563663E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.42D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.51D-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 -0.000101483 0.000046727 0.000296535 2 6 0.001662561 0.000467424 0.002329477 3 6 0.002908859 -0.001174831 0.002455330 4 6 0.000164543 -0.000286554 0.000257963 5 6 0.000287598 -0.000332945 0.000450128 6 1 0.000291621 -0.000117827 0.000239601 7 1 0.000127316 0.000031452 0.000158091 8 6 0.000162362 -0.000158110 0.000243715 9 6 -0.000116937 -0.000099350 -0.000176513 10 6 -0.000075256 0.000220723 -0.000197151 11 1 -0.000074282 0.000031868 -0.000117473 12 1 0.000029998 0.000016761 0.000031381 13 1 -0.000044696 0.000000157 -0.000073203 14 1 0.000008200 -0.000008042 0.000008307 15 16 -0.002364567 -0.000215085 -0.002320666 16 8 -0.002414381 0.001023426 -0.003236607 17 8 -0.000276828 0.000503353 -0.000118890 18 1 -0.000109936 0.000077033 -0.000095774 19 1 -0.000064693 -0.000026181 -0.000134252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003236607 RMS 0.000975205 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 = 0.000006161 at pt 17 Maximum DWI gradient std dev = 0.047135076 at pt 19 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 = 0.30307 NET REACTION COORDINATE UP TO THIS POINT = 0.30307 # 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 -0.520195 -0.364979 1.749549 2 6 0 -0.131936 0.826144 1.182828 3 6 0 0.768622 -1.568782 0.109384 4 6 0 -0.063162 -1.601199 1.201534 5 6 0 1.614538 -0.377098 -0.156640 6 1 0 0.970635 -2.462447 -0.482658 7 1 0 -0.556148 1.769828 1.531346 8 6 0 1.105788 0.914230 0.380231 9 6 0 1.727394 2.088241 0.191442 10 6 0 2.782586 -0.508851 -0.801369 11 1 0 3.460808 0.312277 -0.985097 12 1 0 3.143759 -1.450511 -1.189974 13 1 0 2.643855 2.196481 -0.368782 14 1 0 1.368272 3.022991 0.594363 15 16 0 -1.356152 0.371125 -0.782848 16 8 0 -0.627631 -0.820146 -1.180294 17 8 0 -2.710234 0.493307 -0.350490 18 1 0 -0.487096 -2.532854 1.565402 19 1 0 -1.272395 -0.389734 2.540843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375025 0.000000 3 C 2.408387 2.774699 0.000000 4 C 1.427389 2.428389 1.373210 0.000000 5 C 2.861955 2.508413 1.485414 2.481479 0.000000 6 H 3.406566 3.847640 1.090853 2.155687 2.206712 7 H 2.146231 1.091769 3.863070 3.422811 3.488619 8 C 2.480974 1.477797 2.520394 2.892813 1.488148 9 C 3.673914 2.456184 3.781507 4.223546 2.492347 10 C 4.175673 3.770104 2.451322 3.647345 1.340660 11 H 4.877023 4.227501 3.461812 4.567397 2.137824 12 H 4.821175 4.641500 2.709907 4.003294 2.135067 13 H 4.589076 3.462706 4.233480 4.920997 2.779893 14 H 4.047111 2.724528 4.656090 4.878606 3.490739 15 S 2.766533 2.360006 3.012305 3.082151 3.126815 16 O 2.966933 2.922384 2.042852 2.569391 2.504292 17 O 3.153266 3.018189 4.070151 3.715201 4.415748 18 H 2.175933 3.399318 2.150871 1.086324 3.468368 19 H 1.092046 2.150165 3.386428 2.173394 3.951070 6 7 8 9 10 6 H 0.000000 7 H 4.929445 0.000000 8 C 3.487806 2.195256 0.000000 9 C 4.662173 2.666700 1.341766 0.000000 10 C 2.683520 4.667021 2.496595 2.973885 0.000000 11 H 3.761981 4.959121 2.787936 2.746455 1.080738 12 H 2.499355 5.609410 3.494405 4.054278 1.080825 13 H 4.951590 3.746003 2.137952 1.079569 2.743210 14 H 5.604295 2.480272 2.135796 1.079385 4.052439 15 S 3.678747 2.819906 2.776484 3.661418 4.231294 16 O 2.395475 3.750475 2.906551 3.985789 3.445296 17 O 4.722578 3.132235 3.908088 4.746582 5.601667 18 H 2.514853 4.303371 3.977976 5.305303 4.515419 19 H 4.297544 2.489137 3.467610 4.545192 5.256181 11 12 13 14 15 11 H 0.000000 12 H 1.802753 0.000000 13 H 2.144174 3.771580 0.000000 14 H 3.771124 5.133073 1.799411 0.000000 15 S 4.821563 4.871684 4.416269 4.043710 0.000000 16 O 4.246860 3.823720 4.523407 4.680037 1.451838 17 O 6.206228 6.225142 5.618488 4.891448 1.426675 18 H 5.494157 4.684727 5.992539 5.937400 3.834401 19 H 5.943760 5.877640 5.521905 4.733772 3.410695 16 17 18 19 16 O 0.000000 17 O 2.598262 0.000000 18 H 3.239129 4.215522 0.000000 19 H 3.801030 3.347678 2.482165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5455437 0.9332283 0.8546690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0297539707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000026 -0.000018 0.000014 Rot= 1.000000 0.000030 0.000008 -0.000017 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) = 0.534979816132E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086317 0.000313153 0.000364135 2 6 0.002614785 0.000396475 0.003766823 3 6 0.004336957 -0.001795973 0.004085963 4 6 0.000382950 -0.000434192 0.000222821 5 6 0.000552400 -0.000470775 0.000814581 6 1 0.000452357 -0.000182433 0.000384222 7 1 0.000202407 0.000041391 0.000249046 8 6 0.000330996 -0.000294711 0.000544631 9 6 -0.000172929 -0.000153904 -0.000347990 10 6 -0.000064898 0.000392545 -0.000384552 11 1 -0.000121997 0.000061352 -0.000195292 12 1 0.000052479 0.000031388 0.000034777 13 1 -0.000081116 0.000000194 -0.000126886 14 1 0.000011239 -0.000014909 0.000001022 15 16 -0.003677952 -0.000590816 -0.003866247 16 8 -0.003884262 0.001790350 -0.005105642 17 8 -0.000540292 0.000877054 -0.000159887 18 1 -0.000176321 0.000073486 -0.000118664 19 1 -0.000130486 -0.000039673 -0.000162861 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105642 RMS 0.001553955 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 = 0.000004735 at pt 14 Maximum DWI gradient std dev = 0.026186161 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 = 0.30306 NET REACTION COORDINATE UP TO THIS POINT = 0.60613 # 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 -0.520519 -0.362368 1.751007 2 6 0 -0.120976 0.826827 1.199350 3 6 0 0.786518 -1.576482 0.127730 4 6 0 -0.060754 -1.603433 1.201448 5 6 0 1.616900 -0.378927 -0.152847 6 1 0 0.992112 -2.469918 -0.463161 7 1 0 -0.545946 1.771627 1.543847 8 6 0 1.107510 0.912810 0.382796 9 6 0 1.726693 2.087627 0.189804 10 6 0 2.782539 -0.507117 -0.803247 11 1 0 3.455211 0.316397 -0.995464 12 1 0 3.146528 -1.448950 -1.188790 13 1 0 2.639903 2.196535 -0.375773 14 1 0 1.368718 3.022316 0.594010 15 16 0 -1.361929 0.369911 -0.789304 16 8 0 -0.640269 -0.814016 -1.196587 17 8 0 -2.712241 0.496273 -0.350903 18 1 0 -0.496837 -2.531603 1.560751 19 1 0 -1.280452 -0.391821 2.534626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370454 0.000000 3 C 2.411938 2.783488 0.000000 4 C 1.433053 2.431007 1.368016 0.000000 5 C 2.862428 2.510477 1.484046 2.479526 0.000000 6 H 3.410624 3.856350 1.090710 2.151801 2.204290 7 H 2.144177 1.091753 3.871780 3.426905 3.490209 8 C 2.479629 1.477610 2.522830 2.892492 1.488280 9 C 3.672845 2.454115 3.783315 4.224016 2.492660 10 C 4.177961 3.770969 2.448338 3.647606 1.340958 11 H 4.879575 4.226921 3.459259 4.568827 2.138426 12 H 4.823930 4.643163 2.705390 4.002969 2.134922 13 H 4.589057 3.461151 4.233699 4.921476 2.780151 14 H 4.045237 2.721359 4.658896 4.879541 3.491109 15 S 2.774415 2.388196 3.040595 3.090345 3.136758 16 O 2.984399 2.950008 2.090667 2.590288 2.524580 17 O 3.155778 3.037632 4.094718 3.721417 4.421161 18 H 2.177691 3.398666 2.147745 1.086631 3.469628 19 H 1.091982 2.147661 3.386582 2.175553 3.951877 6 7 8 9 10 6 H 0.000000 7 H 4.938057 0.000000 8 C 3.488812 2.195342 0.000000 9 C 4.662315 2.664241 1.341949 0.000000 10 C 2.678409 4.666942 2.495719 2.972147 0.000000 11 H 3.756828 4.957323 2.786935 2.744064 1.080560 12 H 2.492072 5.610151 3.493622 4.052632 1.080824 13 H 4.949610 3.743678 2.138131 1.079671 2.740952 14 H 5.605718 2.476358 2.136083 1.079432 4.050693 15 S 3.703040 2.841519 2.786878 3.667259 4.236271 16 O 2.438153 3.768876 2.920807 3.993009 3.458976 17 O 4.746907 3.147926 3.911818 4.746463 5.603929 18 H 2.513364 4.303543 3.978127 5.306681 4.521210 19 H 4.297646 2.490311 3.469121 4.548492 5.259524 11 12 13 14 15 11 H 0.000000 12 H 1.802529 0.000000 13 H 2.140949 3.769248 0.000000 14 H 3.768537 5.131394 1.799529 0.000000 15 S 4.821846 4.877913 4.418396 4.050338 0.000000 16 O 4.253379 3.839666 4.527326 4.686119 1.445115 17 O 6.203650 6.229858 5.615778 4.891623 1.425309 18 H 5.501275 4.691079 5.995378 5.938088 3.832743 19 H 5.948917 5.880434 5.526228 4.737132 3.411067 16 17 18 19 16 O 0.000000 17 O 2.593282 0.000000 18 H 3.251706 4.210756 0.000000 19 H 3.809204 3.341408 2.478134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5380298 0.9281911 0.8522219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6138126866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 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) = 0.430685018392E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-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 -0.000101097 0.000307860 0.000461693 2 6 0.003121064 0.000330497 0.004450766 3 6 0.004965445 -0.001981508 0.004833930 4 6 0.000433176 -0.000465788 0.000315779 5 6 0.000834845 -0.000563828 0.001173132 6 1 0.000567086 -0.000213622 0.000505896 7 1 0.000275058 0.000041968 0.000335580 8 6 0.000549309 -0.000403915 0.000859963 9 6 -0.000208134 -0.000199363 -0.000502328 10 6 -0.000040821 0.000529034 -0.000552145 11 1 -0.000157938 0.000085773 -0.000255667 12 1 0.000069179 0.000045611 0.000028059 13 1 -0.000110422 0.000000604 -0.000173443 14 1 0.000011292 -0.000018569 -0.000011340 15 16 -0.004606521 -0.000631624 -0.004815666 16 8 -0.004468303 0.001935480 -0.006248362 17 8 -0.000794906 0.001178607 -0.000126782 18 1 -0.000186929 0.000064499 -0.000117400 19 1 -0.000151384 -0.000041717 -0.000161665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248362 RMS 0.001861964 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 = 0.000003326 at pt 67 Maximum DWI gradient std dev = 0.014760566 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30309 NET REACTION COORDINATE UP TO THIS POINT = 0.90922 # 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 -0.520886 -0.360441 1.752665 2 6 0 -0.109919 0.827297 1.215553 3 6 0 0.803817 -1.583475 0.145567 4 6 0 -0.058708 -1.605391 1.201962 5 6 0 1.619980 -0.380839 -0.148294 6 1 0 1.015494 -2.477972 -0.441450 7 1 0 -0.534139 1.773074 1.558199 8 6 0 1.109792 0.911212 0.386167 9 6 0 1.725955 2.086939 0.187853 10 6 0 2.782558 -0.505162 -0.805446 11 1 0 3.449023 0.321016 -1.006855 12 1 0 3.149517 -1.446995 -1.188156 13 1 0 2.635401 2.196592 -0.383770 14 1 0 1.369051 3.021629 0.593110 15 16 0 -1.368111 0.368890 -0.796004 16 8 0 -0.652334 -0.808621 -1.213391 17 8 0 -2.714597 0.499612 -0.351154 18 1 0 -0.505204 -2.530625 1.556835 19 1 0 -1.287780 -0.393648 2.529227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366786 0.000000 3 C 2.415246 2.791344 0.000000 4 C 1.437631 2.433265 1.363965 0.000000 5 C 2.863105 2.512413 1.482839 2.478047 0.000000 6 H 3.414460 3.864843 1.090652 2.148513 2.202115 7 H 2.142400 1.091724 3.879700 3.430301 3.491659 8 C 2.478614 1.477369 2.524871 2.892094 1.488400 9 C 3.672411 2.452203 3.784715 4.224541 2.492820 10 C 4.180624 3.771777 2.445936 3.648696 1.341228 11 H 4.882572 4.226285 3.457207 4.571006 2.138954 12 H 4.827099 4.644797 2.701806 4.003806 2.134827 13 H 4.589653 3.459709 4.233651 4.922179 2.780230 14 H 4.044110 2.718433 4.661198 4.880421 3.491336 15 S 2.783061 2.416515 3.068477 3.099063 3.148064 16 O 3.002604 2.978290 2.137180 2.611736 2.545749 17 O 3.158816 3.057172 4.118886 3.727863 4.427743 18 H 2.179059 3.398289 2.145299 1.086900 3.470656 19 H 1.091915 2.145647 3.387078 2.177286 3.952765 6 7 8 9 10 6 H 0.000000 7 H 4.946852 0.000000 8 C 3.490044 2.195216 0.000000 9 C 4.662530 2.661651 1.342133 0.000000 10 C 2.673385 4.666653 2.494835 2.970191 0.000000 11 H 3.751810 4.955154 2.785829 2.741309 1.080421 12 H 2.484862 5.610760 3.492866 4.050755 1.080822 13 H 4.947623 3.741202 2.138338 1.079754 2.738419 14 H 5.607221 2.472331 2.136328 1.079472 4.048729 15 S 3.729866 2.865224 2.798507 3.673270 4.241710 16 O 2.482796 3.789568 2.936239 4.000502 3.472317 17 O 4.773651 3.165711 3.916505 4.746435 5.606663 18 H 2.511660 4.303797 3.978055 5.307927 4.526837 19 H 4.298185 2.491095 3.470406 4.551697 5.263091 11 12 13 14 15 11 H 0.000000 12 H 1.802342 0.000000 13 H 2.137288 3.766573 0.000000 14 H 3.765565 5.129480 1.799617 0.000000 15 S 4.821984 4.884689 4.420242 4.056934 0.000000 16 O 4.259092 3.855156 4.530870 4.692575 1.439820 17 O 6.200972 6.235198 5.612779 4.891665 1.424081 18 H 5.508201 4.697469 5.997994 5.938781 3.832447 19 H 5.954152 5.883713 5.530483 4.740402 3.412489 16 17 18 19 16 O 0.000000 17 O 2.589953 0.000000 18 H 3.265133 4.207633 0.000000 19 H 3.818793 3.336213 2.474802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5302638 0.9228760 0.8496339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1780779892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 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) = 0.313933288925E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.37D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.91D-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 -0.000107078 0.000233117 0.000525699 2 6 0.003308677 0.000211764 0.004654104 3 6 0.005051294 -0.001920438 0.005061260 4 6 0.000428031 -0.000444070 0.000413556 5 6 0.001089288 -0.000605385 0.001460753 6 1 0.000628501 -0.000219552 0.000587833 7 1 0.000325413 0.000034397 0.000394444 8 6 0.000758917 -0.000478254 0.001147304 9 6 -0.000230566 -0.000233306 -0.000626213 10 6 -0.000020564 0.000625177 -0.000682245 11 1 -0.000182779 0.000100069 -0.000291455 12 1 0.000076977 0.000058484 0.000011943 13 1 -0.000131673 -0.000000736 -0.000205918 14 1 0.000007952 -0.000019421 -0.000028378 15 16 -0.005137493 -0.000614384 -0.005325375 16 8 -0.004571659 0.001865476 -0.006777041 17 8 -0.000972956 0.001394159 -0.000073333 18 1 -0.000170031 0.000051322 -0.000102327 19 1 -0.000150251 -0.000038419 -0.000144612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777041 RMS 0.001987695 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 = 0.000002196 at pt 45 Maximum DWI gradient std dev = 0.010087735 at pt 47 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 1.21233 # 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 -0.521268 -0.359088 1.754487 2 6 0 -0.098855 0.827476 1.231382 3 6 0 0.820450 -1.589770 0.162945 4 6 0 -0.056924 -1.607122 1.202980 5 6 0 1.623751 -0.382802 -0.143015 6 1 0 1.040190 -2.486296 -0.417979 7 1 0 -0.521032 1.774125 1.574033 8 6 0 1.112644 0.909451 0.390337 9 6 0 1.725170 2.086184 0.185604 10 6 0 2.782615 -0.503016 -0.807952 11 1 0 3.442334 0.326025 -1.019014 12 1 0 3.152567 -1.444640 -1.188264 13 1 0 2.630418 2.196599 -0.392625 14 1 0 1.369186 3.020971 0.591530 15 16 0 -1.374637 0.367977 -0.802937 16 8 0 -0.663898 -0.803777 -1.230539 17 8 0 -2.717228 0.503308 -0.351263 18 1 0 -0.512262 -2.529928 1.553635 19 1 0 -1.294426 -0.395251 2.524583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363820 0.000000 3 C 2.418221 2.798170 0.000000 4 C 1.441306 2.435124 1.360794 0.000000 5 C 2.863945 2.514182 1.481782 2.476960 0.000000 6 H 3.418007 3.872841 1.090650 2.145720 2.200190 7 H 2.140832 1.091690 3.886712 3.433061 3.492947 8 C 2.477855 1.477094 2.526498 2.891611 1.488493 9 C 3.672496 2.450523 3.785719 4.225094 2.492823 10 C 4.183593 3.772527 2.444130 3.650463 1.341476 11 H 4.885880 4.225607 3.455658 4.573743 2.139405 12 H 4.830659 4.646390 2.699185 4.005656 2.134789 13 H 4.590724 3.458442 4.233348 4.923013 2.780107 14 H 4.043647 2.715875 4.663017 4.881281 3.491422 15 S 2.792361 2.444834 3.095821 3.108229 3.160617 16 O 3.021335 3.006878 2.182400 2.633589 2.567736 17 O 3.162301 3.076642 4.142529 3.734541 4.435387 18 H 2.180131 3.398075 2.143370 1.087135 3.471501 19 H 1.091847 2.144020 3.387759 2.178686 3.953731 6 7 8 9 10 6 H 0.000000 7 H 4.955473 0.000000 8 C 3.491378 2.194925 0.000000 9 C 4.662733 2.659048 1.342313 0.000000 10 C 2.668619 4.666187 2.493945 2.968046 0.000000 11 H 3.747091 4.952691 2.784620 2.738232 1.080317 12 H 2.478008 5.611244 3.492136 4.048666 1.080814 13 H 4.945602 3.738698 2.138555 1.079821 2.735613 14 H 5.608684 2.468373 2.136542 1.079503 4.046580 15 S 3.758518 2.890653 2.811346 3.679436 4.247517 16 O 2.528841 3.812035 2.952709 4.008114 3.485325 17 O 4.802121 3.185124 3.922097 4.746432 5.609770 18 H 2.509835 4.304110 3.977802 5.309058 4.532293 19 H 4.299019 2.491561 3.471490 4.554811 5.266846 11 12 13 14 15 11 H 0.000000 12 H 1.802184 0.000000 13 H 2.133218 3.763550 0.000000 14 H 3.762250 5.127358 1.799681 0.000000 15 S 4.821997 4.891793 4.421841 4.063432 0.000000 16 O 4.264074 3.870129 4.533968 4.699155 1.435619 17 O 6.198186 6.240959 5.609479 4.891448 1.422980 18 H 5.514872 4.703916 6.000368 5.939526 3.833403 19 H 5.959380 5.887461 5.534635 4.743638 3.414870 16 17 18 19 16 O 0.000000 17 O 2.588003 0.000000 18 H 3.279362 4.206071 0.000000 19 H 3.829543 3.332006 2.472118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223587 0.9173437 0.8469412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7292891177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -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) = 0.193588291575E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-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 -0.000101912 0.000139712 0.000560088 2 6 0.003293811 0.000081297 0.004570157 3 6 0.004846598 -0.001744840 0.004989070 4 6 0.000407835 -0.000402782 0.000496295 5 6 0.001289685 -0.000610819 0.001665405 6 1 0.000645289 -0.000206913 0.000631061 7 1 0.000352930 0.000022293 0.000424763 8 6 0.000935876 -0.000519505 0.001377221 9 6 -0.000246104 -0.000255889 -0.000712980 10 6 -0.000011802 0.000679526 -0.000770497 11 1 -0.000196627 0.000105825 -0.000305686 12 1 0.000076424 0.000068266 -0.000009373 13 1 -0.000144746 -0.000003484 -0.000223807 14 1 0.000001736 -0.000018298 -0.000047202 15 16 -0.005372709 -0.000593130 -0.005527691 16 8 -0.004424161 0.001722326 -0.006888689 17 8 -0.001070756 0.001531876 -0.000022037 18 1 -0.000142544 0.000038028 -0.000082791 19 1 -0.000138825 -0.000033490 -0.000123308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888689 RMS 0.002001504 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= -0.0004014492 Current lowest Hessian eigenvalue = 0.0000626661 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001367 at pt 45 Maximum DWI gradient std dev = 0.007780301 at pt 47 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 = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 1.51547 # 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 -0.521632 -0.358207 1.756439 2 6 0 -0.087852 0.827338 1.246807 3 6 0 0.836432 -1.595421 0.179919 4 6 0 -0.055297 -1.608676 1.204422 5 6 0 1.628162 -0.384791 -0.137069 6 1 0 1.065640 -2.494616 -0.393231 7 1 0 -0.506971 1.774766 1.590942 8 6 0 1.116050 0.907554 0.395257 9 6 0 1.724326 2.085370 0.183092 10 6 0 2.782681 -0.500726 -0.810732 11 1 0 3.435252 0.331295 -1.031671 12 1 0 3.155513 -1.441927 -1.189237 13 1 0 2.625043 2.196517 -0.402136 14 1 0 1.369038 3.020374 0.589189 15 16 0 -1.381454 0.367112 -0.810081 16 8 0 -0.675046 -0.799325 -1.247908 17 8 0 -2.720057 0.507329 -0.351256 18 1 0 -0.518135 -2.529497 1.551090 19 1 0 -1.300474 -0.396677 2.520576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361399 0.000000 3 C 2.420837 2.803981 0.000000 4 C 1.444252 2.436600 1.358294 0.000000 5 C 2.864907 2.515765 1.480858 2.476192 0.000000 6 H 3.421221 3.880160 1.090683 2.143335 2.198502 7 H 2.139434 1.091655 3.892798 3.435271 3.494066 8 C 2.477291 1.476804 2.527734 2.891057 1.488551 9 C 3.672985 2.449107 3.786369 4.225654 2.492679 10 C 4.186785 3.773219 2.442874 3.652741 1.341707 11 H 4.889366 4.224900 3.454569 4.576847 2.139781 12 H 4.834548 4.647934 2.697459 4.008330 2.134806 13 H 4.592127 3.457378 4.232813 4.923895 2.779781 14 H 4.043750 2.713743 4.664411 4.882146 3.491382 15 S 2.802214 2.473055 3.122603 3.117796 3.174285 16 O 3.040432 3.035528 2.226438 2.655760 2.590476 17 O 3.166166 3.095919 4.165612 3.741466 4.443958 18 H 2.180981 3.397950 2.141835 1.087340 3.472208 19 H 1.091779 2.142698 3.388515 2.179833 3.954761 6 7 8 9 10 6 H 0.000000 7 H 4.963634 0.000000 8 C 3.492708 2.194519 0.000000 9 C 4.662863 2.656540 1.342485 0.000000 10 C 2.664232 4.665588 2.493055 2.965753 0.000000 11 H 3.742784 4.950033 2.783324 2.734903 1.080241 12 H 2.471710 5.611622 3.491431 4.046407 1.080800 13 H 4.943535 3.736274 2.138767 1.079878 2.732566 14 H 5.610019 2.464641 2.136732 1.079526 4.044294 15 S 3.788339 2.917383 2.825321 3.685739 4.253606 16 O 2.575747 3.835787 2.970093 4.015746 3.498022 17 O 4.831660 3.205664 3.928508 4.746397 5.613147 18 H 2.507976 4.304461 3.977414 5.310089 4.537565 19 H 4.300014 2.491793 3.472404 4.557830 5.270731 11 12 13 14 15 11 H 0.000000 12 H 1.802053 0.000000 13 H 2.128804 3.760213 0.000000 14 H 3.758667 5.125078 1.799727 0.000000 15 S 4.821933 4.899025 4.423252 4.069762 0.000000 16 O 4.268443 3.884529 4.536627 4.705668 1.432229 17 O 6.195303 6.246931 5.605893 4.890862 1.421985 18 H 5.521236 4.710402 6.002488 5.940348 3.835464 19 H 5.964520 5.891612 5.538645 4.746872 3.418071 16 17 18 19 16 O 0.000000 17 O 2.587161 0.000000 18 H 3.294314 4.205912 0.000000 19 H 3.841193 3.328643 2.469996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5143955 0.9116497 0.8441704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2727491818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -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) = 0.749437408615E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-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 -0.000084293 0.000055164 0.000570640 2 6 0.003158587 -0.000037520 0.004329768 3 6 0.004510310 -0.001534119 0.004760771 4 6 0.000395186 -0.000359948 0.000556944 5 6 0.001428463 -0.000592359 0.001789445 6 1 0.000629954 -0.000183561 0.000642051 7 1 0.000360663 0.000009033 0.000431120 8 6 0.001068434 -0.000531951 0.001537345 9 6 -0.000257799 -0.000268238 -0.000760550 10 6 -0.000015395 0.000694985 -0.000817291 11 1 -0.000201233 0.000104719 -0.000303336 12 1 0.000069441 0.000074053 -0.000031423 13 1 -0.000150567 -0.000006934 -0.000228774 14 1 -0.000006323 -0.000016184 -0.000064866 15 16 -0.005400059 -0.000578248 -0.005522504 16 8 -0.004166067 0.001569908 -0.006740037 17 8 -0.001101983 0.001603343 0.000017920 18 1 -0.000113531 0.000026513 -0.000063778 19 1 -0.000123786 -0.000028657 -0.000103444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740037 RMS 0.001949955 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 = 0.000000810 at pt 45 Maximum DWI gradient std dev = 0.006320544 at pt 47 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 1.81861 # 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 -0.521937 -0.357709 1.758496 2 6 0 -0.076964 0.826892 1.261816 3 6 0 0.851831 -1.600505 0.196552 4 6 0 -0.053717 -1.610103 1.206232 5 6 0 1.633143 -0.386785 -0.130535 6 1 0 1.091387 -2.502726 -0.367644 7 1 0 -0.492290 1.775004 1.608542 8 6 0 1.119964 0.905554 0.400848 9 6 0 1.723414 2.084511 0.180371 10 6 0 2.782726 -0.498351 -0.813735 11 1 0 3.427886 0.336686 -1.044578 12 1 0 3.158210 -1.438930 -1.191111 13 1 0 2.619372 2.196324 -0.412081 14 1 0 1.368535 3.019855 0.586083 15 16 0 -1.388516 0.366258 -0.817410 16 8 0 -0.685876 -0.795143 -1.265420 17 8 0 -2.723023 0.511640 -0.351158 18 1 0 -0.522959 -2.529304 1.549125 19 1 0 -1.306011 -0.397969 2.517074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359401 0.000000 3 C 2.423108 2.808861 0.000000 4 C 1.446623 2.437739 1.356305 0.000000 5 C 2.865947 2.517165 1.480051 2.475671 0.000000 6 H 3.424089 3.886713 1.090737 2.141290 2.197027 7 H 2.138183 1.091619 3.898005 3.437026 3.495023 8 C 2.476869 1.476513 2.528629 2.890450 1.488577 9 C 3.673761 2.447957 3.786722 4.226198 2.492411 10 C 4.190102 3.773859 2.442085 3.655361 1.341921 11 H 4.892904 4.224184 3.453863 4.580141 2.140091 12 H 4.838668 4.649424 2.696497 4.011612 2.134868 13 H 4.593725 3.456516 4.232085 4.924756 2.779275 14 H 4.044301 2.712041 4.665452 4.883020 3.491239 15 S 2.812540 2.501106 3.148878 3.127749 3.188932 16 O 3.059787 3.064097 2.269475 2.678217 2.613918 17 O 3.170360 3.114915 4.188165 3.748659 4.453315 18 H 2.181665 3.397868 2.140600 1.087518 3.472812 19 H 1.091711 2.141615 3.389277 2.180783 3.955829 6 7 8 9 10 6 H 0.000000 7 H 4.971148 0.000000 8 C 3.493962 2.194045 0.000000 9 C 4.662887 2.654207 1.342647 0.000000 10 C 2.660290 4.664901 2.492176 2.963370 0.000000 11 H 3.738947 4.947281 2.781972 2.731413 1.080188 12 H 2.466073 5.611914 3.490757 4.044037 1.080782 13 H 4.941435 3.734015 2.138963 1.079927 2.729338 14 H 5.611176 2.461249 2.136906 1.079542 4.041930 15 S 3.818805 2.945001 2.840328 3.692163 4.259908 16 O 2.623072 3.860413 2.988290 4.023356 3.510457 17 O 4.861727 3.226868 3.935636 4.746288 5.616701 18 H 2.506157 4.304827 3.976932 5.311023 4.542624 19 H 4.301060 2.491864 3.473175 4.560735 5.274670 11 12 13 14 15 11 H 0.000000 12 H 1.801946 0.000000 13 H 2.124147 3.756635 0.000000 14 H 3.754914 5.122706 1.799758 0.000000 15 S 4.821846 4.906227 4.424545 4.075867 0.000000 16 O 4.272335 3.898330 4.538913 4.711993 1.429429 17 O 6.192343 6.252930 5.602058 4.889827 1.421068 18 H 5.527239 4.716865 6.004343 5.941242 3.838483 19 H 5.969495 5.896059 5.542467 4.750099 3.421935 16 17 18 19 16 O 0.000000 17 O 2.587184 0.000000 18 H 3.309912 4.206981 0.000000 19 H 3.853515 3.325968 2.468336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5064276 0.9058405 0.8413383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8122620220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000199 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -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) = -0.389904892131E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.61D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054726 -0.000011738 0.000563929 2 6 0.002957795 -0.000132934 0.004012845 3 6 0.004132273 -0.001328283 0.004459477 4 6 0.000398121 -0.000322148 0.000597849 5 6 0.001508920 -0.000559398 0.001843466 6 1 0.000594782 -0.000156161 0.000629400 7 1 0.000353420 -0.000003220 0.000420005 8 6 0.001154051 -0.000521508 0.001628144 9 6 -0.000266504 -0.000272015 -0.000770812 10 6 -0.000028070 0.000677267 -0.000826417 11 1 -0.000198826 0.000098605 -0.000289791 12 1 0.000058525 0.000075725 -0.000050555 13 1 -0.000150573 -0.000010302 -0.000223531 14 1 -0.000015006 -0.000013949 -0.000079036 15 16 -0.005288961 -0.000562262 -0.005381594 16 8 -0.003874261 0.001428305 -0.006444456 17 8 -0.001086156 0.001621234 0.000045146 18 1 -0.000086670 0.000017349 -0.000047099 19 1 -0.000108133 -0.000024567 -0.000086970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444456 RMS 0.001862055 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 = 0.000000453 at pt 45 Maximum DWI gradient std dev = 0.005505158 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 2.12177 # 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 -0.522135 -0.357517 1.760637 2 6 0 -0.066230 0.826169 1.276404 3 6 0 0.866736 -1.605110 0.212898 4 6 0 -0.052080 -1.611440 1.208371 5 6 0 1.638617 -0.388767 -0.123499 6 1 0 1.117101 -2.510498 -0.341569 7 1 0 -0.477282 1.774864 1.626504 8 6 0 1.124329 0.903487 0.407010 9 6 0 1.722428 2.083617 0.177510 10 6 0 2.782727 -0.495958 -0.816898 11 1 0 3.420334 0.342065 -1.057539 12 1 0 3.160552 -1.435751 -1.193828 13 1 0 2.613496 2.196019 -0.422241 14 1 0 1.367631 3.019412 0.582274 15 16 0 -1.395786 0.365405 -0.824901 16 8 0 -0.696493 -0.791143 -1.283037 17 8 0 -2.726076 0.516197 -0.350991 18 1 0 -0.526844 -2.529319 1.547680 19 1 0 -1.311099 -0.399168 2.513956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357734 0.000000 3 C 2.425067 2.812933 0.000000 4 C 1.448542 2.438599 1.354707 0.000000 5 C 2.867019 2.518393 1.479343 2.475331 0.000000 6 H 3.426616 3.892488 1.090800 2.139534 2.195741 7 H 2.137066 1.091584 3.902421 3.438413 3.495831 8 C 2.476545 1.476230 2.529247 2.889805 1.488574 9 C 3.674709 2.447048 3.786841 4.226700 2.492049 10 C 4.193444 3.774453 2.441664 3.658162 1.342118 11 H 4.896386 4.223479 3.453457 4.583469 2.140341 12 H 4.842895 4.650855 2.696136 4.015274 2.134963 13 H 4.595397 3.455838 4.231211 4.925539 2.778624 14 H 4.045170 2.710736 4.666212 4.883888 3.491021 15 S 2.823276 2.528933 3.174738 3.138098 3.204426 16 O 3.079348 3.092518 2.311720 2.700976 2.638025 17 O 3.174855 3.133573 4.210251 3.756156 4.463324 18 H 2.182223 3.397802 2.139596 1.087673 3.473330 19 H 1.091644 2.140720 3.390004 2.181578 3.956905 6 7 8 9 10 6 H 0.000000 7 H 4.977921 0.000000 8 C 3.495099 2.193540 0.000000 9 C 4.662806 2.652100 1.342795 0.000000 10 C 2.656807 4.664172 2.491322 2.960960 0.000000 11 H 3.735587 4.944533 2.780601 2.727862 1.080154 12 H 2.461121 5.612143 3.490118 4.041623 1.080759 13 H 4.939333 3.731974 2.139139 1.079971 2.726010 14 H 5.612144 2.458255 2.137066 1.079550 4.039555 15 S 3.849549 2.973148 2.856241 3.698694 4.266378 16 O 2.670518 3.885598 3.007228 4.030958 3.522697 17 O 4.891930 3.248354 3.943371 4.746083 5.620360 18 H 2.504430 4.305190 3.976387 5.311851 4.547422 19 H 4.302080 2.491835 3.473821 4.563495 5.278576 11 12 13 14 15 11 H 0.000000 12 H 1.801858 0.000000 13 H 2.119372 3.752915 0.000000 14 H 3.751102 5.120311 1.799780 0.000000 15 S 4.821792 4.913297 4.425791 4.081711 0.000000 16 O 4.275894 3.911557 4.540939 4.718084 1.427061 17 O 6.189336 6.258823 5.598027 4.888303 1.420211 18 H 5.532831 4.723202 6.005925 5.942176 3.842346 19 H 5.974233 5.900663 5.546051 4.753280 3.426325 16 17 18 19 16 O 0.000000 17 O 2.587867 0.000000 18 H 3.326108 4.209126 0.000000 19 H 3.866334 3.323850 2.467040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4984866 0.8999521 0.8384532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3502259303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 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) = -0.146611860066E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=3.02D-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 -0.000015049 -0.000060595 0.000546081 2 6 0.002725864 -0.000202221 0.003665498 3 6 0.003757693 -0.001143790 0.004130978 4 6 0.000417109 -0.000290624 0.000624150 5 6 0.001539366 -0.000518553 0.001840657 6 1 0.000549373 -0.000128964 0.000601244 7 1 0.000335957 -0.000013372 0.000397443 8 6 0.001196155 -0.000494602 0.001657320 9 6 -0.000271633 -0.000269005 -0.000748318 10 6 -0.000044861 0.000633748 -0.000803564 11 1 -0.000191540 0.000089143 -0.000269614 12 1 0.000046054 0.000073738 -0.000064505 13 1 -0.000146246 -0.000012996 -0.000210945 14 1 -0.000023208 -0.000012178 -0.000088368 15 16 -0.005089772 -0.000537242 -0.005155979 16 8 -0.003588463 0.001300989 -0.006076980 17 8 -0.001041034 0.001597430 0.000061539 18 1 -0.000062846 0.000010370 -0.000032804 19 1 -0.000092918 -0.000021275 -0.000073832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076980 RMS 0.001755424 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005155839 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.42494 # 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 -0.522174 -0.357571 1.762849 2 6 0 -0.055681 0.825210 1.290568 3 6 0 0.881239 -1.609317 0.229002 4 6 0 -0.050284 -1.612719 1.210823 5 6 0 1.644511 -0.390723 -0.116047 6 1 0 1.142569 -2.517867 -0.315269 7 1 0 -0.462185 1.774380 1.644559 8 6 0 1.129075 0.901384 0.413637 9 6 0 1.721369 2.082699 0.174589 10 6 0 2.782674 -0.493611 -0.820149 11 1 0 3.412681 0.347313 -1.070405 12 1 0 3.162486 -1.432505 -1.197252 13 1 0 2.607497 2.195617 -0.432411 14 1 0 1.366308 3.019031 0.577886 15 16 0 -1.403236 0.364557 -0.832530 16 8 0 -0.707005 -0.787265 -1.300755 17 8 0 -2.729185 0.520957 -0.350773 18 1 0 -0.529852 -2.529513 1.546727 19 1 0 -1.315767 -0.400307 2.511132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356332 0.000000 3 C 2.426751 2.816320 0.000000 4 C 1.450107 2.439239 1.353410 0.000000 5 C 2.868078 2.519466 1.478720 2.475114 0.000000 6 H 3.428822 3.897522 1.090865 2.138024 2.194624 7 H 2.136072 1.091549 3.906148 3.439510 3.496509 8 C 2.476281 1.475960 2.529651 2.889137 1.488550 9 C 3.675727 2.446343 3.786788 4.227133 2.491625 10 C 4.196714 3.775007 2.441511 3.660998 1.342298 11 H 4.899721 4.222808 3.453267 4.586704 2.140542 12 H 4.847102 4.652217 2.696211 4.019104 2.135079 13 H 4.597039 3.455313 4.230243 4.926200 2.777874 14 H 4.046225 2.709764 4.666757 4.884716 3.490754 15 S 2.834385 2.556492 3.200289 3.148872 3.220645 16 O 3.099108 3.120777 2.353389 2.724093 2.662781 17 O 3.179640 3.151856 4.231946 3.763996 4.473866 18 H 2.182682 3.397738 2.138771 1.087809 3.473772 19 H 1.091578 2.139973 3.390672 2.182245 3.957954 6 7 8 9 10 6 H 0.000000 7 H 4.983929 0.000000 8 C 3.496107 2.193035 0.000000 9 C 4.662637 2.650242 1.342930 0.000000 10 C 2.653764 4.663441 2.490508 2.958589 0.000000 11 H 3.732679 4.941876 2.779250 2.724355 1.080134 12 H 2.456821 5.612329 3.489521 4.039236 1.080733 13 H 4.937273 3.730173 2.139291 1.080010 2.722678 14 H 5.612934 2.455674 2.137214 1.079553 4.037233 15 S 3.880342 3.001525 2.872928 3.705329 4.272991 16 O 2.717920 3.911117 3.026857 4.038606 3.534837 17 O 4.922011 3.269818 3.951610 4.745786 5.624079 18 H 2.502830 4.305537 3.975801 5.312557 4.551905 19 H 4.303024 2.491749 3.474355 4.566065 5.282363 11 12 13 14 15 11 H 0.000000 12 H 1.801788 0.000000 13 H 2.114612 3.749168 0.000000 14 H 3.747344 5.117963 1.799795 0.000000 15 S 4.821818 4.920190 4.427059 4.087283 0.000000 16 O 4.279268 3.924284 4.542854 4.723961 1.425015 17 O 6.186319 6.264529 5.593865 4.886291 1.419399 18 H 5.537967 4.729293 6.007229 5.943099 3.846987 19 H 5.978675 5.905277 5.549348 4.756347 3.431144 16 17 18 19 16 O 0.000000 17 O 2.589039 0.000000 18 H 3.342898 4.212237 0.000000 19 H 3.879538 3.322196 2.466021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4905893 0.8940093 0.8355160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8879266810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -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) = -0.247169626834E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032070 -0.000094296 0.000522531 2 6 0.002483647 -0.000247571 0.003313173 3 6 0.003406254 -0.000984708 0.003799531 4 6 0.000449193 -0.000264716 0.000641209 5 6 0.001529618 -0.000474230 0.001793941 6 1 0.000500213 -0.000104167 0.000564063 7 1 0.000312171 -0.000021090 0.000368076 8 6 0.001201172 -0.000457242 0.001635783 9 6 -0.000271917 -0.000260918 -0.000699159 10 6 -0.000060810 0.000572296 -0.000755237 11 1 -0.000181112 0.000077702 -0.000246124 12 1 0.000033921 0.000068881 -0.000072418 13 1 -0.000138843 -0.000014718 -0.000193550 14 1 -0.000030101 -0.000011123 -0.000092475 15 16 -0.004837933 -0.000499540 -0.004881645 16 8 -0.003327346 0.001186635 -0.005684071 17 8 -0.000979942 0.001542387 0.000069887 18 1 -0.000041861 0.000005134 -0.000020293 19 1 -0.000078393 -0.000018718 -0.000063220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684071 RMS 0.001640735 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005106144 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 2.72811 # 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 -0.522000 -0.357825 1.765130 2 6 0 -0.045343 0.824054 1.304295 3 6 0 0.895423 -1.613196 0.244899 4 6 0 -0.048236 -1.613965 1.213588 5 6 0 1.650750 -0.392644 -0.108266 6 1 0 1.167665 -2.524809 -0.288929 7 1 0 -0.447197 1.773588 1.662488 8 6 0 1.134135 0.899274 0.420617 9 6 0 1.720248 2.081767 0.171693 10 6 0 2.782570 -0.491372 -0.823413 11 1 0 3.405000 0.352327 -1.083066 12 1 0 3.164006 -1.429302 -1.201199 13 1 0 2.601453 2.195145 -0.442409 14 1 0 1.364578 3.018688 0.573081 15 16 0 -1.410843 0.363730 -0.840284 16 8 0 -0.717520 -0.783471 -1.318595 17 8 0 -2.732331 0.525874 -0.350518 18 1 0 -0.532005 -2.529865 1.546276 19 1 0 -1.320015 -0.401411 2.508552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355141 0.000000 3 C 2.428198 2.819140 0.000000 4 C 1.451393 2.439708 1.352350 0.000000 5 C 2.869088 2.520400 1.478171 2.474969 0.000000 6 H 3.430736 3.901876 1.090929 2.136728 2.193658 7 H 2.135194 1.091514 3.909283 3.440378 3.497072 8 C 2.476044 1.475708 2.529895 2.888455 1.488510 9 C 3.676728 2.445801 3.786615 4.227472 2.491169 10 C 4.199830 3.775524 2.441537 3.663748 1.342460 11 H 4.902843 4.222190 3.453223 4.589745 2.140704 12 H 4.851166 4.653497 2.696569 4.022908 2.135206 13 H 4.598570 3.454909 4.229231 4.926712 2.777075 14 H 4.047344 2.709053 4.667136 4.885464 3.490460 15 S 2.845850 2.583739 3.225635 3.160121 3.237483 16 O 3.119097 3.148890 2.394691 2.747655 2.688185 17 O 3.184722 3.169735 4.253321 3.772228 4.484836 18 H 2.183061 3.397671 2.138087 1.087928 3.474139 19 H 1.091514 2.139343 3.391270 2.182806 3.958946 6 7 8 9 10 6 H 0.000000 7 H 4.989191 0.000000 8 C 3.496988 2.192551 0.000000 9 C 4.662410 2.648634 1.343049 0.000000 10 C 2.651123 4.662740 2.489748 2.956317 0.000000 11 H 3.730179 4.939380 2.777957 2.720988 1.080124 12 H 2.453110 5.612486 3.488973 4.036940 1.080708 13 H 4.935308 3.728615 2.139420 1.080045 2.719438 14 H 5.613572 2.453489 2.137349 1.079552 4.035024 15 S 3.911055 3.029881 2.890257 3.712072 4.279742 16 O 2.765211 3.936811 3.047148 4.046388 3.546992 17 O 4.951811 3.291020 3.960256 4.745415 5.627837 18 H 2.501377 4.305857 3.975189 5.313123 4.556017 19 H 4.303867 2.491637 3.474781 4.568400 5.285951 11 12 13 14 15 11 H 0.000000 12 H 1.801732 0.000000 13 H 2.110002 3.745511 0.000000 14 H 3.743745 5.115723 1.799806 0.000000 15 S 4.821972 4.926912 4.428420 4.092598 0.000000 16 O 4.282602 3.936638 4.544825 4.729691 1.423217 17 O 6.183330 6.270021 5.589647 4.883832 1.418623 18 H 5.542607 4.735014 6.008257 5.943953 3.852391 19 H 5.982776 5.909759 5.552313 4.759218 3.436334 16 17 18 19 16 O 0.000000 17 O 2.590564 0.000000 18 H 3.360327 4.216255 0.000000 19 H 3.893074 3.320960 2.465208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4827441 0.8880274 0.8325223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4258434413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -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) = -0.340426836806E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-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 0.000083658 -0.000116505 0.000497747 2 6 0.002243287 -0.000273237 0.002969467 3 6 0.003084459 -0.000849540 0.003477397 4 6 0.000490177 -0.000243446 0.000653502 5 6 0.001489170 -0.000429314 0.001714926 6 1 0.000451200 -0.000082572 0.000522442 7 1 0.000284917 -0.000026439 0.000335151 8 6 0.001176545 -0.000414492 0.001575142 9 6 -0.000266006 -0.000249283 -0.000630028 10 6 -0.000071990 0.000500412 -0.000688002 11 1 -0.000168789 0.000065379 -0.000221476 12 1 0.000023403 0.000062056 -0.000074544 13 1 -0.000129300 -0.000015435 -0.000173361 14 1 -0.000035185 -0.000010770 -0.000091732 15 16 -0.004558116 -0.000449480 -0.004583657 16 8 -0.003097709 0.001083235 -0.005292706 17 8 -0.000911891 0.001465037 0.000072850 18 1 -0.000023257 0.000001161 -0.000008900 19 1 -0.000064573 -0.000016769 -0.000054217 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292706 RMS 0.001524501 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 = 0.000000013 at pt 22 Maximum DWI gradient std dev = 0.005223950 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.03129 # 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 -0.521562 -0.358243 1.767488 2 6 0 -0.035243 0.822739 1.317568 3 6 0 0.909359 -1.616805 0.260614 4 6 0 -0.045846 -1.615197 1.216682 5 6 0 1.657266 -0.394522 -0.100243 6 1 0 1.192319 -2.531322 -0.262687 7 1 0 -0.432484 1.772528 1.680098 8 6 0 1.139437 0.897180 0.427843 9 6 0 1.719084 2.080829 0.168907 10 6 0 2.782431 -0.489292 -0.826611 11 1 0 3.397361 0.357028 -1.095437 12 1 0 3.165151 -1.426243 -1.205455 13 1 0 2.595442 2.194635 -0.452069 14 1 0 1.362481 3.018352 0.568042 15 16 0 -1.418590 0.362944 -0.848150 16 8 0 -0.728147 -0.779735 -1.336592 17 8 0 -2.735502 0.530906 -0.350233 18 1 0 -0.533286 -2.530360 1.546370 19 1 0 -1.323818 -0.402503 2.506199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354124 0.000000 3 C 2.429440 2.821489 0.000000 4 C 1.452455 2.440045 1.351475 0.000000 5 C 2.870022 2.521210 1.477687 2.474860 0.000000 6 H 3.432386 3.905617 1.090987 2.135620 2.192825 7 H 2.134422 1.091479 3.911912 3.441064 3.497538 8 C 2.475814 1.475475 2.530024 2.887767 1.488460 9 C 3.677639 2.445378 3.786365 4.227696 2.490707 10 C 4.202725 3.776006 2.441668 3.666314 1.342605 11 H 4.905701 4.221640 3.453265 4.592519 2.140833 12 H 4.854984 4.654685 2.697086 4.026532 2.135336 13 H 4.599927 3.454594 4.228222 4.927063 2.776272 14 H 4.048417 2.708530 4.667388 4.886091 3.490159 15 S 2.857679 2.610631 3.250863 3.171907 3.254844 16 O 3.139370 3.176886 2.435812 2.771775 2.714248 17 O 3.190119 3.187181 4.274437 3.780903 4.496145 18 H 2.183375 3.397598 2.137516 1.088033 3.474430 19 H 1.091452 2.138805 3.391792 2.183275 3.959857 6 7 8 9 10 6 H 0.000000 7 H 4.993749 0.000000 8 C 3.497750 2.192102 0.000000 9 C 4.662155 2.647261 1.343154 0.000000 10 C 2.648840 4.662092 2.489054 2.954198 0.000000 11 H 3.728035 4.937099 2.776754 2.717843 1.080122 12 H 2.449914 5.612623 3.488477 4.034790 1.080682 13 H 4.933487 3.727284 2.139529 1.080077 2.716378 14 H 5.614085 2.451661 2.137469 1.079548 4.032975 15 S 3.941623 3.058001 2.908104 3.718942 4.286647 16 O 2.812387 3.962560 3.068085 4.054416 3.559297 17 O 4.981233 3.311761 3.969221 4.745008 5.631636 18 H 2.500080 4.306146 3.974561 5.313534 4.559713 19 H 4.304596 2.491521 3.475106 4.570462 5.289275 11 12 13 14 15 11 H 0.000000 12 H 1.801688 0.000000 13 H 2.105658 3.742047 0.000000 14 H 3.740394 5.113642 1.799814 0.000000 15 S 4.822299 4.933512 4.429947 4.097700 0.000000 16 O 4.286047 3.948790 4.547032 4.735380 1.421619 17 O 6.180418 6.275312 5.585457 4.880991 1.417882 18 H 5.546723 4.740259 6.009016 5.944684 3.858587 19 H 5.986500 5.913989 5.554914 4.761817 3.441881 16 17 18 19 16 O 0.000000 17 O 2.592326 0.000000 18 H 3.378480 4.221162 0.000000 19 H 3.906938 3.320137 2.464546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4749543 0.8820139 0.8294638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9639137112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -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) = -0.426456797328E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-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 0.000136835 -0.000130682 0.000475023 2 6 0.002011581 -0.000283746 0.002641428 3 6 0.002792533 -0.000734823 0.003170316 4 6 0.000535801 -0.000225977 0.000664263 5 6 0.001426400 -0.000385634 0.001613640 6 1 0.000404429 -0.000064261 0.000479332 7 1 0.000256148 -0.000029664 0.000300813 8 6 0.001129551 -0.000370271 0.001486408 9 6 -0.000252890 -0.000235379 -0.000547568 10 6 -0.000075896 0.000424613 -0.000608055 11 1 -0.000155411 0.000053030 -0.000196918 12 1 0.000015189 0.000054115 -0.000071819 13 1 -0.000118276 -0.000015296 -0.000151890 14 1 -0.000038238 -0.000010949 -0.000086991 15 16 -0.004267395 -0.000389855 -0.004279153 16 8 -0.002899710 0.000989174 -0.004917203 17 8 -0.000842516 0.001372871 0.000072611 18 1 -0.000006658 -0.000001952 0.000001852 19 1 -0.000051477 -0.000015316 -0.000046088 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917203 RMS 0.001410723 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005418413 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.33447 # 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 -0.520810 -0.358800 1.769942 2 6 0 -0.025408 0.821298 1.330359 3 6 0 0.923097 -1.620186 0.276157 4 6 0 -0.043036 -1.616431 1.220136 5 6 0 1.663999 -0.396349 -0.092058 6 1 0 1.216487 -2.537419 -0.236649 7 1 0 -0.418190 1.771239 1.697215 8 6 0 1.144918 0.895119 0.435213 9 6 0 1.717911 2.079888 0.166312 10 6 0 2.782287 -0.487412 -0.829668 11 1 0 3.389831 0.361353 -1.107439 12 1 0 3.165994 -1.423408 -1.209804 13 1 0 2.589550 2.194113 -0.461241 14 1 0 1.360080 3.017996 0.562954 15 16 0 -1.426466 0.362221 -0.856122 16 8 0 -0.738990 -0.776042 -1.354786 17 8 0 -2.738694 0.536011 -0.349925 18 1 0 -0.533654 -2.530992 1.547077 19 1 0 -1.327134 -0.403600 2.504088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353250 0.000000 3 C 2.430505 2.823446 0.000000 4 C 1.453338 2.440283 1.350749 0.000000 5 C 2.870861 2.521910 1.477259 2.474756 0.000000 6 H 3.433801 3.908810 1.091038 2.134675 2.192112 7 H 2.133749 1.091443 3.914105 3.441606 3.497920 8 C 2.475573 1.475262 2.530071 2.887078 1.488405 9 C 3.678409 2.445039 3.786071 4.227794 2.490263 10 C 4.205349 3.776452 2.441846 3.668627 1.342732 11 H 4.908264 4.221169 3.453347 4.594976 2.140936 12 H 4.858477 4.655769 2.697663 4.029855 2.135462 13 H 4.601074 3.454339 4.227256 4.927248 2.775506 14 H 4.049360 2.708131 4.667540 4.886566 3.489865 15 S 2.869896 2.637123 3.276041 3.184304 3.272644 16 O 3.160004 3.204793 2.476911 2.796574 2.740986 17 O 3.195862 3.204163 4.295332 3.790075 4.507715 18 H 2.183632 3.397517 2.137038 1.088126 3.474643 19 H 1.091391 2.138341 3.392240 2.183667 3.960669 6 7 8 9 10 6 H 0.000000 7 H 4.997652 0.000000 8 C 3.498405 2.191698 0.000000 9 C 4.661901 2.646102 1.343244 0.000000 10 C 2.646871 4.661512 2.488432 2.952270 0.000000 11 H 3.726201 4.935067 2.775665 2.714981 1.080124 12 H 2.447167 5.612745 3.488037 4.032831 1.080659 13 H 4.931849 3.726159 2.139621 1.080105 2.713570 14 H 5.614500 2.450142 2.137573 1.079543 4.031123 15 S 3.972009 3.085691 2.926354 3.725971 4.293738 16 O 2.859470 3.988266 3.089658 4.062811 3.571897 17 O 5.010215 3.331863 3.978422 4.744616 5.635493 18 H 2.498942 4.306397 3.973925 5.313780 4.562959 19 H 4.305209 2.491414 3.475335 4.572220 5.292286 11 12 13 14 15 11 H 0.000000 12 H 1.801653 0.000000 13 H 2.101673 3.738862 0.000000 14 H 3.737359 5.111758 1.799821 0.000000 15 S 4.822850 4.940066 4.431721 4.102652 0.000000 16 O 4.289756 3.960934 4.549662 4.741154 1.420187 17 O 6.177633 6.280450 5.581387 4.877863 1.417173 18 H 5.550301 4.744948 6.009522 5.945249 3.865638 19 H 5.989827 5.917871 5.557130 4.764077 3.447805 16 17 18 19 16 O 0.000000 17 O 2.594233 0.000000 18 H 3.397473 4.226976 0.000000 19 H 3.921165 3.319753 2.463996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4672222 0.8759702 0.8263292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5017548396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -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) = -0.505519989218E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.61D-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 0.000189058 -0.000139659 0.000456414 2 6 0.001792168 -0.000283088 0.002332665 3 6 0.002528117 -0.000636884 0.002880529 4 6 0.000582224 -0.000211659 0.000675384 5 6 0.001348313 -0.000344309 0.001498507 6 1 0.000360875 -0.000049003 0.000436482 7 1 0.000227151 -0.000031063 0.000266454 8 6 0.001066721 -0.000327374 0.001379317 9 6 -0.000232166 -0.000220227 -0.000457850 10 6 -0.000071481 0.000350078 -0.000520863 11 1 -0.000141510 0.000041309 -0.000173160 12 1 0.000009499 0.000045805 -0.000065489 13 1 -0.000106216 -0.000014538 -0.000130248 14 1 -0.000039271 -0.000011427 -0.000079315 15 16 -0.003977405 -0.000324613 -0.003979577 16 8 -0.002729988 0.000903361 -0.004563900 17 8 -0.000775082 0.001272068 0.000070802 18 1 0.000008164 -0.000004499 0.000012206 19 1 -0.000039170 -0.000014276 -0.000038359 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563900 RMS 0.001301826 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005628892 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 = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 3.63765 # 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 -0.519698 -0.359479 1.772523 2 6 0 -0.015871 0.819757 1.342632 3 6 0 0.936670 -1.623371 0.291525 4 6 0 -0.039734 -1.617683 1.223989 5 6 0 1.670890 -0.398121 -0.083788 6 1 0 1.240132 -2.543111 -0.210913 7 1 0 -0.404450 1.769758 1.713675 8 6 0 1.150515 0.893105 0.442634 9 6 0 1.716771 2.078946 0.163986 10 6 0 2.782179 -0.485760 -0.832508 11 1 0 3.382481 0.365263 -1.118997 12 1 0 3.166628 -1.420858 -1.214041 13 1 0 2.583869 2.193600 -0.469789 14 1 0 1.357459 3.017593 0.557989 15 16 0 -1.434465 0.361583 -0.864199 16 8 0 -0.750145 -0.772381 -1.373218 17 8 0 -2.741906 0.541150 -0.349595 18 1 0 -0.533052 -2.531759 1.548487 19 1 0 -1.329911 -0.404719 2.502259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352496 0.000000 3 C 2.431415 2.825072 0.000000 4 C 1.454074 2.440442 1.350143 0.000000 5 C 2.871595 2.522511 1.476881 2.474640 0.000000 6 H 3.435006 3.911512 1.091080 2.133874 2.191505 7 H 2.133166 1.091407 3.915920 3.442029 3.498229 8 C 2.475314 1.475070 2.530062 2.886393 1.488346 9 C 3.679008 2.444752 3.785759 4.227763 2.489851 10 C 4.207674 3.776862 2.442030 3.670643 1.342842 11 H 4.910513 4.220780 3.453438 4.597087 2.141018 12 H 4.861593 4.656741 2.698232 4.032802 2.135579 13 H 4.601989 3.454123 4.226362 4.927276 2.774805 14 H 4.050115 2.707801 4.667614 4.886869 3.489587 15 S 2.882539 2.663163 3.301214 3.197389 3.290808 16 O 3.181081 3.232631 2.518113 2.822180 2.768413 17 O 3.201988 3.220640 4.316029 3.799797 4.519475 18 H 2.183843 3.397428 2.136634 1.088209 3.474780 19 H 1.091333 2.137938 3.392616 2.183990 3.961374 6 7 8 9 10 6 H 0.000000 7 H 5.000952 0.000000 8 C 3.498962 2.191342 0.000000 9 C 4.661667 2.645130 1.343320 0.000000 10 C 2.645180 4.661010 2.487888 2.950561 0.000000 11 H 3.724636 4.933304 2.774705 2.712443 1.080129 12 H 2.444812 5.612856 3.487652 4.031088 1.080638 13 H 4.930423 3.725213 2.139698 1.080127 2.711063 14 H 5.614838 2.448883 2.137658 1.079538 4.029490 15 S 4.002186 3.112768 2.944902 3.733200 4.301055 16 O 2.906482 4.013836 3.111860 4.071699 3.584944 17 O 5.038703 3.351158 3.987787 4.744300 5.639438 18 H 2.497959 4.306608 3.973286 5.313864 4.565743 19 H 4.305711 2.491323 3.475473 4.573662 5.294952 11 12 13 14 15 11 H 0.000000 12 H 1.801625 0.000000 13 H 2.098111 3.736018 0.000000 14 H 3.734683 5.110092 1.799826 0.000000 15 S 4.823681 4.946670 4.433831 4.107536 0.000000 16 O 4.293886 3.973282 4.552898 4.747153 1.418897 17 O 6.175033 6.285501 5.577538 4.874554 1.416498 18 H 5.553342 4.749031 6.009797 5.945623 3.873632 19 H 5.992746 5.921342 5.558957 4.765959 3.454155 16 17 18 19 16 O 0.000000 17 O 2.596206 0.000000 18 H 3.417440 4.233736 0.000000 19 H 3.935813 3.319859 2.463527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4595504 0.8698944 0.8231058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0388490833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -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) = -0.577987894803E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-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 0.000238237 -0.000145542 0.000442816 2 6 0.001586903 -0.000274485 0.002045063 3 6 0.002288148 -0.000552532 0.002608495 4 6 0.000626172 -0.000199953 0.000687521 5 6 0.001260525 -0.000305976 0.001376394 6 1 0.000320888 -0.000036477 0.000394862 7 1 0.000198774 -0.000030937 0.000233001 8 6 0.000993634 -0.000287589 0.001262031 9 6 -0.000204129 -0.000204576 -0.000366084 10 6 -0.000058926 0.000280565 -0.000431091 11 1 -0.000127427 0.000030684 -0.000150581 12 1 0.000006209 0.000037698 -0.000056816 13 1 -0.000093468 -0.000013408 -0.000109225 14 1 -0.000038452 -0.000011988 -0.000069785 15 16 -0.003695894 -0.000257838 -0.003692293 16 8 -0.002583479 0.000825011 -0.004234281 17 8 -0.000711265 0.001167592 0.000068544 18 1 0.000021311 -0.000006661 0.000022208 19 1 -0.000027761 -0.000013589 -0.000030777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234281 RMS 0.001199210 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005813135 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 3.94082 # 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 -0.518185 -0.360271 1.775266 2 6 0 -0.006666 0.818140 1.354345 3 6 0 0.950091 -1.626382 0.306702 4 6 0 -0.035880 -1.618966 1.228287 5 6 0 1.677887 -0.399834 -0.075502 6 1 0 1.263217 -2.548410 -0.185580 7 1 0 -0.391391 1.768124 1.729317 8 6 0 1.156171 0.891147 0.450022 9 6 0 1.715717 2.078003 0.161995 10 6 0 2.782153 -0.484351 -0.835064 11 1 0 3.375387 0.368738 -1.130031 12 1 0 3.167165 -1.418630 -1.217983 13 1 0 2.578501 2.193108 -0.477591 14 1 0 1.354717 3.017126 0.553301 15 16 0 -1.442580 0.361047 -0.872382 16 8 0 -0.761692 -0.768749 -1.391916 17 8 0 -2.745140 0.546289 -0.349240 18 1 0 -0.531420 -2.532668 1.550695 19 1 0 -1.332096 -0.405877 2.500768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351843 0.000000 3 C 2.432191 2.826417 0.000000 4 C 1.454688 2.440539 1.349635 0.000000 5 C 2.872219 2.523023 1.476546 2.474500 0.000000 6 H 3.436025 3.913775 1.091112 2.133200 2.190992 7 H 2.132663 1.091369 3.917407 3.442354 3.498475 8 C 2.475033 1.474897 2.530013 2.885716 1.488287 9 C 3.679422 2.444496 3.785445 4.227607 2.489481 10 C 4.209685 3.777236 2.442195 3.672340 1.342937 11 H 4.912444 4.220470 3.453515 4.598845 2.141084 12 H 4.864306 4.657598 2.698749 4.035328 2.135686 13 H 4.602670 3.453928 4.225558 4.927161 2.774190 14 H 4.050651 2.707503 4.667623 4.886995 3.489333 15 S 2.895660 2.688698 3.326408 3.211241 3.309271 16 O 3.202685 3.260404 2.559500 2.848709 2.796531 17 O 3.208536 3.236564 4.336530 3.810120 4.531363 18 H 2.184014 3.397328 2.136293 1.088282 3.474844 19 H 1.091276 2.137585 3.392925 2.184255 3.961970 6 7 8 9 10 6 H 0.000000 7 H 5.003701 0.000000 8 C 3.499430 2.191034 0.000000 9 C 4.661466 2.644320 1.343383 0.000000 10 C 2.643735 4.660587 2.487420 2.949079 0.000000 11 H 3.723305 4.931812 2.773878 2.710244 1.080135 12 H 2.442801 5.612958 3.487321 4.029576 1.080619 13 H 4.929223 3.724421 2.139764 1.080146 2.708883 14 H 5.615114 2.447838 2.137726 1.079534 4.028085 15 S 4.032119 3.139060 2.963657 3.740684 4.308649 16 O 2.953422 4.039176 3.134675 4.081200 3.598583 17 O 5.066644 3.369482 3.997246 4.744129 5.643510 18 H 2.497123 4.306777 3.972652 5.313794 4.568065 19 H 4.306108 2.491253 3.475529 4.574788 5.297262 11 12 13 14 15 11 H 0.000000 12 H 1.801603 0.000000 13 H 2.095001 3.733544 0.000000 14 H 3.732381 5.108653 1.799831 0.000000 15 S 4.824857 4.953427 4.436372 4.112444 0.000000 16 O 4.298590 3.986040 4.556915 4.753515 1.417732 17 O 6.172682 6.290546 5.574015 4.871185 1.415858 18 H 5.555861 4.752494 6.009868 5.945799 3.882668 19 H 5.995259 5.924368 5.560406 4.767446 3.461000 16 17 18 19 16 O 0.000000 17 O 2.598185 0.000000 18 H 3.438517 4.241496 0.000000 19 H 3.950953 3.320521 2.463120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4519437 0.8637832 0.8197803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5746961788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000216 -0.000061 0.000160 Rot= 1.000000 0.000072 -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) = -0.644293839002E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282733 -0.000149689 0.000434155 2 6 0.001396728 -0.000260456 0.001779692 3 6 0.002069650 -0.000479267 0.002353903 4 6 0.000664993 -0.000190365 0.000700297 5 6 0.001167455 -0.000270900 0.001252666 6 1 0.000284501 -0.000026390 0.000354981 7 1 0.000171606 -0.000029592 0.000201103 8 6 0.000914855 -0.000251878 0.001141114 9 6 -0.000169740 -0.000188924 -0.000276473 10 6 -0.000039324 0.000218472 -0.000342569 11 1 -0.000113402 0.000021443 -0.000129401 12 1 0.000004989 0.000030210 -0.000046919 13 1 -0.000080341 -0.000012112 -0.000089392 14 1 -0.000036056 -0.000012455 -0.000059349 15 16 -0.003427816 -0.000193146 -0.003421771 16 8 -0.002454578 0.000753473 -0.003927021 17 8 -0.000651707 0.001063304 0.000066511 18 1 0.000032809 -0.000008532 0.000031745 19 1 -0.000017354 -0.000013195 -0.000023272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003927021 RMS 0.001103578 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005940955 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 4.24398 # 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 -0.516239 -0.361170 1.778212 2 6 0 0.002170 0.816468 1.365457 3 6 0 0.963359 -1.629235 0.321657 4 6 0 -0.031427 -1.620295 1.233075 5 6 0 1.684942 -0.401486 -0.067267 6 1 0 1.285697 -2.553328 -0.160759 7 1 0 -0.379131 1.766375 1.743991 8 6 0 1.161835 0.889253 0.457302 9 6 0 1.714809 2.077058 0.160397 10 6 0 2.782260 -0.483188 -0.837275 11 1 0 3.368627 0.371775 -1.140455 12 1 0 3.167718 -1.416738 -1.221478 13 1 0 2.573553 2.192638 -0.484541 14 1 0 1.351964 3.016580 0.549019 15 16 0 -1.450811 0.360630 -0.880674 16 8 0 -0.773696 -0.765142 -1.410896 17 8 0 -2.748396 0.551397 -0.348856 18 1 0 -0.528703 -2.533725 1.553797 19 1 0 -1.333635 -0.407090 2.499683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351276 0.000000 3 C 2.432849 2.827520 0.000000 4 C 1.455202 2.440588 1.349208 0.000000 5 C 2.872737 2.523457 1.476249 2.474329 0.000000 6 H 3.436879 3.915649 1.091135 2.132636 2.190562 7 H 2.132233 1.091330 3.918607 3.442596 3.498667 8 C 2.474731 1.474742 2.529935 2.885052 1.488228 9 C 3.679655 2.444256 3.785141 4.227339 2.489158 10 C 4.211385 3.777570 2.442324 3.673717 1.343017 11 H 4.914063 4.220234 3.453567 4.600255 2.141135 12 H 4.866612 4.658341 2.699189 4.037424 2.135782 13 H 4.603130 3.453744 4.224854 4.926924 2.773667 14 H 4.050962 2.707213 4.667580 4.886953 3.489106 15 S 2.909312 2.713678 3.351623 3.225934 3.327972 16 O 3.224886 3.288099 2.601106 2.876253 2.825329 17 O 3.215543 3.251883 4.356818 3.821083 4.543321 18 H 2.184150 3.397219 2.136006 1.088348 3.474840 19 H 1.091222 2.137273 3.393172 2.184470 3.962458 6 7 8 9 10 6 H 0.000000 7 H 5.005952 0.000000 8 C 3.499815 2.190773 0.000000 9 C 4.661304 2.643648 1.343434 0.000000 10 C 2.642510 4.660243 2.487027 2.947823 0.000000 11 H 3.722181 4.930580 2.773183 2.708379 1.080142 12 H 2.441100 5.613052 3.487042 4.028292 1.080604 13 H 4.928245 3.723761 2.139820 1.080159 2.707033 14 H 5.615341 2.446969 2.137775 1.079530 4.026901 15 S 4.061762 3.164409 2.982539 3.748481 4.316574 16 O 3.000259 4.064182 3.158079 4.091421 3.612944 17 O 5.093977 3.386679 4.006736 4.744173 5.647750 18 H 2.496424 4.306902 3.972027 5.313589 4.569946 19 H 4.306413 2.491204 3.475513 4.575616 5.299215 11 12 13 14 15 11 H 0.000000 12 H 1.801585 0.000000 13 H 2.092345 3.731447 0.000000 14 H 3.730448 5.107438 1.799835 0.000000 15 S 4.826447 4.960443 4.439446 4.117480 0.000000 16 O 4.304016 3.999400 4.561872 4.760369 1.416680 17 O 6.170644 6.295667 5.570926 4.867879 1.415255 18 H 5.557887 4.755349 6.009769 5.945786 3.892843 19 H 5.997374 5.926939 5.561501 4.768547 3.468420 16 17 18 19 16 O 0.000000 17 O 2.600124 0.000000 18 H 3.460826 4.250307 0.000000 19 H 3.966656 3.321809 2.462761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4444093 0.8576339 0.8163396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1089306426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -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) = -0.704899492337E-02 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-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 0.000321364 -0.000152853 0.000429626 2 6 0.001222148 -0.000242955 0.001537248 3 6 0.001870094 -0.000415246 0.002116233 4 6 0.000696625 -0.000182363 0.000712577 5 6 0.001072497 -0.000239134 0.001131317 6 1 0.000251596 -0.000018419 0.000317133 7 1 0.000146088 -0.000027341 0.000171246 8 6 0.000834045 -0.000220592 0.001021576 9 6 -0.000130531 -0.000173560 -0.000192187 10 6 -0.000014347 0.000165024 -0.000258324 11 1 -0.000099629 0.000013726 -0.000109770 12 1 0.000005396 0.000023594 -0.000036695 13 1 -0.000067156 -0.000010798 -0.000071134 14 1 -0.000032419 -0.000012713 -0.000048764 15 16 -0.003176094 -0.000133342 -0.003170428 16 8 -0.002337845 0.000688082 -0.003639383 17 8 -0.000596431 0.000962062 0.000065004 18 1 0.000042645 -0.000010131 0.000040616 19 1 -0.000008046 -0.000013039 -0.000015889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639383 RMS 0.001015136 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005994568 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 4.54714 # 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 -0.513835 -0.362174 1.781401 2 6 0 0.010603 0.814759 1.375928 3 6 0 0.976459 -1.631939 0.336350 4 6 0 -0.026342 -1.621679 1.238389 5 6 0 1.692010 -0.403074 -0.059140 6 1 0 1.307520 -2.557874 -0.136564 7 1 0 -0.367772 1.764549 1.757564 8 6 0 1.167460 0.887425 0.464413 9 6 0 1.714108 2.076109 0.159238 10 6 0 2.782553 -0.482264 -0.839088 11 1 0 3.362279 0.374388 -1.150187 12 1 0 3.168399 -1.415179 -1.224406 13 1 0 2.569132 2.192185 -0.490551 14 1 0 1.349310 3.015950 0.545242 15 16 0 -1.459158 0.360339 -0.889082 16 8 0 -0.786200 -0.761564 -1.430151 17 8 0 -2.751673 0.556448 -0.348439 18 1 0 -0.524859 -2.534936 1.557875 19 1 0 -1.334483 -0.408373 2.499071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350784 0.000000 3 C 2.433404 2.828415 0.000000 4 C 1.455632 2.440597 1.348848 0.000000 5 C 2.873155 2.523820 1.475986 2.474129 0.000000 6 H 3.437590 3.917178 1.091148 2.132169 2.190203 7 H 2.131867 1.091291 3.919559 3.442769 3.498815 8 C 2.474411 1.474604 2.529837 2.884408 1.488170 9 C 3.679724 2.444026 3.784853 4.226981 2.488880 10 C 4.212786 3.777866 2.442413 3.674788 1.343084 11 H 4.915384 4.220061 3.453589 4.601341 2.141175 12 H 4.868526 4.658974 2.699545 4.039105 2.135866 13 H 4.603390 3.453565 4.224251 4.926589 2.773234 14 H 4.051065 2.706920 4.667497 4.886766 3.488904 15 S 2.923550 2.738059 3.376846 3.241526 3.346859 16 O 3.247732 3.315685 2.642924 2.904873 2.854770 17 O 3.223042 3.266547 4.376864 3.832713 4.555293 18 H 2.184257 3.397099 2.135764 1.088407 3.474778 19 H 1.091168 2.136998 3.393366 2.184643 3.962844 6 7 8 9 10 6 H 0.000000 7 H 5.007761 0.000000 8 C 3.500125 2.190554 0.000000 9 C 4.661181 2.643093 1.343475 0.000000 10 C 2.641480 4.659971 2.486703 2.946778 0.000000 11 H 3.721240 4.929589 2.772611 2.706827 1.080148 12 H 2.439676 5.613139 3.486811 4.027223 1.080591 13 H 4.927477 3.723211 2.139869 1.080169 2.705496 14 H 5.615525 2.446243 2.137808 1.079527 4.025924 15 S 4.091058 3.188678 3.001482 3.756655 4.324881 16 O 3.046926 4.088748 3.182032 4.102448 3.628135 17 O 5.120638 3.402608 4.016202 4.744502 5.652196 18 H 2.495849 4.306986 3.971418 5.313275 4.571419 19 H 4.306636 2.491175 3.475435 4.576175 5.300826 11 12 13 14 15 11 H 0.000000 12 H 1.801569 0.000000 13 H 2.090117 3.729711 0.000000 14 H 3.728857 5.106432 1.799839 0.000000 15 S 4.828522 4.967815 4.443153 4.122748 0.000000 16 O 4.310295 4.013526 4.567903 4.767829 1.415731 17 O 6.168983 6.300943 5.568374 4.864759 1.414690 18 H 5.559462 4.757636 6.009534 5.945610 3.904246 19 H 5.999115 5.929072 5.562280 4.769296 3.476499 16 17 18 19 16 O 0.000000 17 O 2.601988 0.000000 18 H 3.484458 4.260210 0.000000 19 H 3.982983 3.323796 2.462440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4369574 0.8514459 0.8127724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6414025181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -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) = -0.760270896791E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-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 0.000353378 -0.000155269 0.000427977 2 6 0.001063453 -0.000223538 0.001318202 3 6 0.001687436 -0.000359105 0.001895048 4 6 0.000719599 -0.000175395 0.000722768 5 6 0.000978251 -0.000210569 0.001015178 6 1 0.000221994 -0.000012315 0.000281499 7 1 0.000122570 -0.000024512 0.000143797 8 6 0.000754069 -0.000193633 0.000907067 9 6 -0.000088422 -0.000158636 -0.000115427 10 6 0.000014044 0.000120523 -0.000180649 11 1 -0.000086277 0.000007552 -0.000091802 12 1 0.000006953 0.000017970 -0.000026817 13 1 -0.000054255 -0.000009550 -0.000054697 14 1 -0.000027904 -0.000012709 -0.000038583 15 16 -0.002942171 -0.000080287 -0.002939246 16 8 -0.002228490 0.000628097 -0.003368172 17 8 -0.000545133 0.000865853 0.000064047 18 1 0.000050800 -0.000011428 0.000048560 19 1 0.000000104 -0.000013050 -0.000008753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003368172 RMS 0.000933750 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963357 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 4.85030 # 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 -0.510958 -0.363282 1.784871 2 6 0 0.018604 0.813030 1.385728 3 6 0 0.989368 -1.634500 0.350735 4 6 0 -0.020613 -1.623127 1.244257 5 6 0 1.699049 -0.404596 -0.051173 6 1 0 1.328631 -2.562056 -0.113115 7 1 0 -0.357397 1.762682 1.769933 8 6 0 1.173009 0.885667 0.471306 9 6 0 1.713672 2.075153 0.158550 10 6 0 2.783078 -0.481564 -0.840464 11 1 0 3.356419 0.376602 -1.159150 12 1 0 3.169306 -1.413936 -1.226681 13 1 0 2.565335 2.191740 -0.495557 14 1 0 1.346866 3.015238 0.542046 15 16 0 -1.467622 0.360180 -0.897616 16 8 0 -0.799224 -0.758021 -1.449652 17 8 0 -2.754969 0.561419 -0.347982 18 1 0 -0.519870 -2.536305 1.562990 19 1 0 -1.334606 -0.409740 2.499000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350356 0.000000 3 C 2.433869 2.829133 0.000000 4 C 1.455991 2.440576 1.348545 0.000000 5 C 2.873481 2.524122 1.475751 2.473902 0.000000 6 H 3.438175 3.918406 1.091154 2.131785 2.189905 7 H 2.131555 1.091252 3.920299 3.442885 3.498927 8 C 2.474080 1.474481 2.529724 2.883788 1.488113 9 C 3.679655 2.443803 3.784584 4.226556 2.488644 10 C 4.213911 3.778124 2.442460 3.675583 1.343139 11 H 4.916431 4.219939 3.453580 4.602133 2.141205 12 H 4.870079 4.659505 2.699819 4.040406 2.135941 13 H 4.603484 3.453391 4.223742 4.926184 2.772884 14 H 4.050990 2.706621 4.667383 4.886463 3.488725 15 S 2.938424 2.761811 3.402048 3.258060 3.365881 16 O 3.271247 3.343116 2.684896 2.934585 2.884792 17 O 3.231056 3.280514 4.396627 3.845018 4.567227 18 H 2.184339 3.396972 2.135560 1.088459 3.474667 19 H 1.091116 2.136754 3.393514 2.184780 3.963139 6 7 8 9 10 6 H 0.000000 7 H 5.009184 0.000000 8 C 3.500366 2.190372 0.000000 9 C 4.661090 2.642635 1.343506 0.000000 10 C 2.640625 4.659764 2.486440 2.945922 0.000000 11 H 3.720460 4.928811 2.772150 2.705555 1.080153 12 H 2.438502 5.613220 3.486623 4.026348 1.080580 13 H 4.926893 3.722754 2.139911 1.080175 2.704243 14 H 5.615673 2.445632 2.137826 1.079526 4.025129 15 S 4.119944 3.211764 3.020433 3.765269 4.333619 16 O 3.093322 4.112771 3.206477 4.114344 3.644232 17 O 5.146558 3.417155 4.025591 4.745178 5.656883 18 H 2.495386 4.307030 3.970832 5.312881 4.572528 19 H 4.306791 2.491163 3.475307 4.576505 5.302122 11 12 13 14 15 11 H 0.000000 12 H 1.801554 0.000000 13 H 2.088277 3.728301 0.000000 14 H 3.727569 5.105611 1.799843 0.000000 15 S 4.831154 4.975629 4.447584 4.128353 0.000000 16 O 4.317538 4.028545 4.575111 4.775986 1.414876 17 O 6.167757 6.306440 5.566450 4.861937 1.414163 18 H 5.560638 4.759412 6.009203 5.945306 3.916942 19 H 6.000510 5.930796 5.562788 4.769741 3.485322 16 17 18 19 16 O 0.000000 17 O 2.603755 0.000000 18 H 3.509465 4.271227 0.000000 19 H 3.999974 3.326543 2.462151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4296006 0.8452217 0.8090691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1722134392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -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) = -0.810860946268E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-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 0.000378398 -0.000156798 0.000427741 2 6 0.000920787 -0.000203454 0.001122794 3 6 0.001520063 -0.000309866 0.001690119 4 6 0.000733035 -0.000168912 0.000729093 5 6 0.000886748 -0.000185012 0.000906105 6 1 0.000195491 -0.000007813 0.000248238 7 1 0.000101333 -0.000021430 0.000119025 8 6 0.000677119 -0.000170625 0.000800108 9 6 -0.000045520 -0.000144232 -0.000047558 10 6 0.000043826 0.000084622 -0.000111154 11 1 -0.000073530 0.000002829 -0.000075590 12 1 0.000009215 0.000013355 -0.000017729 13 1 -0.000041981 -0.000008410 -0.000040212 14 1 -0.000022877 -0.000012431 -0.000029162 15 16 -0.002726476 -0.000034887 -0.002728190 16 8 -0.002122608 0.000572681 -0.003110428 17 8 -0.000497374 0.000775906 0.000063491 18 1 0.000057278 -0.000012373 0.000055324 19 1 0.000007074 -0.000013149 -0.000002015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110428 RMS 0.000859058 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851120 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.15344 # 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 -0.507603 -0.364493 1.788652 2 6 0 0.026157 0.811292 1.394844 3 6 0 1.002055 -1.636924 0.364761 4 6 0 -0.014245 -1.624641 1.250688 5 6 0 1.706024 -0.406050 -0.043407 6 1 0 1.348981 -2.565887 -0.090524 7 1 0 -0.348056 1.760803 1.781031 8 6 0 1.178450 0.883981 0.477944 9 6 0 1.713554 2.074190 0.158354 10 6 0 2.783875 -0.481065 -0.841376 11 1 0 3.351115 0.378450 -1.167280 12 1 0 3.170526 -1.412979 -1.228250 13 1 0 2.562243 2.191293 -0.499519 14 1 0 1.344730 3.014448 0.539483 15 16 0 -1.476207 0.360154 -0.906285 16 8 0 -0.812765 -0.754521 -1.469347 17 8 0 -2.758282 0.566293 -0.347479 18 1 0 -0.513745 -2.537831 1.569169 19 1 0 -1.333982 -0.411202 2.499525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349984 0.000000 3 C 2.434258 2.829702 0.000000 4 C 1.456290 2.440530 1.348289 0.000000 5 C 2.873728 2.524370 1.475542 2.473656 0.000000 6 H 3.438654 3.919378 1.091153 2.131473 2.189657 7 H 2.131290 1.091213 3.920864 3.442954 3.499010 8 C 2.473746 1.474371 2.529602 2.883200 1.488059 9 C 3.679481 2.443589 3.784336 4.226089 2.488444 10 C 4.214791 3.778344 2.442470 3.676136 1.343185 11 H 4.917235 4.219856 3.453543 4.602672 2.141227 12 H 4.871310 4.659943 2.700019 4.041374 2.136007 13 H 4.603447 3.453223 4.223317 4.925735 2.772605 14 H 4.050778 2.706321 4.667249 4.886080 3.488567 15 S 2.953980 2.784928 3.427195 3.275558 3.385000 16 O 3.295422 3.370334 2.726932 2.965355 2.915311 17 O 3.239594 3.293753 4.416060 3.857987 4.579076 18 H 2.184401 3.396839 2.135388 1.088506 3.474517 19 H 1.091065 2.136537 3.393623 2.184888 3.963353 6 7 8 9 10 6 H 0.000000 7 H 5.010280 0.000000 8 C 3.500546 2.190223 0.000000 9 C 4.661026 2.642258 1.343529 0.000000 10 C 2.639922 4.659612 2.486231 2.945229 0.000000 11 H 3.719821 4.928216 2.771786 2.704523 1.080157 12 H 2.437550 5.613296 3.486472 4.025641 1.080571 13 H 4.926464 3.722375 2.139949 1.080178 2.703235 14 H 5.615787 2.445116 2.137832 1.079525 4.024490 15 S 4.148358 3.233607 3.039357 3.774381 4.342829 16 O 3.139323 4.136154 3.231341 4.127142 3.661277 17 O 5.171671 3.430247 4.034861 4.746254 5.661837 18 H 2.495018 4.307040 3.970276 5.312438 4.573326 19 H 4.306891 2.491162 3.475141 4.576650 5.303136 11 12 13 14 15 11 H 0.000000 12 H 1.801540 0.000000 13 H 2.086773 3.727175 0.000000 14 H 3.726541 5.104950 1.799846 0.000000 15 S 4.834408 4.983954 4.452821 4.134394 0.000000 16 O 4.325825 4.044540 4.583564 4.784904 1.414105 17 O 6.167016 6.312214 5.565224 4.859513 1.413673 18 H 5.561474 4.760746 6.008809 5.944913 3.930970 19 H 6.001595 5.932155 5.563076 4.769941 3.494963 16 17 18 19 16 O 0.000000 17 O 2.605412 0.000000 18 H 3.535843 4.283348 0.000000 19 H 4.017646 3.330099 2.461890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4223526 0.8389671 0.8052227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7017096791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -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) = -0.857097007156E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396407 -0.000157134 0.000427463 2 6 0.000794144 -0.000183700 0.000950987 3 6 0.001366759 -0.000266754 0.001501335 4 6 0.000736634 -0.000162399 0.000729967 5 6 0.000799530 -0.000162248 0.000805276 6 1 0.000171862 -0.000004646 0.000217486 7 1 0.000082582 -0.000018397 0.000097114 8 6 0.000604828 -0.000151038 0.000702276 9 6 -0.000003881 -0.000130419 0.000010771 10 6 0.000073091 0.000056514 -0.000050848 11 1 -0.000061556 -0.000000583 -0.000061187 12 1 0.000011774 0.000009698 -0.000009728 13 1 -0.000030670 -0.000007382 -0.000027720 14 1 -0.000017669 -0.000011910 -0.000020718 15 16 -0.002528712 0.000002780 -0.002536480 16 8 -0.002017400 0.000520936 -0.002863874 17 8 -0.000452698 0.000692853 0.000063047 18 1 0.000062098 -0.000012912 0.000060675 19 1 0.000012878 -0.000013260 0.000004160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863874 RMS 0.000790566 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670594 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.45659 # 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 -0.503776 -0.365804 1.792766 2 6 0 0.033257 0.809559 1.403281 3 6 0 1.014492 -1.639215 0.378383 4 6 0 -0.007262 -1.626224 1.257672 5 6 0 1.712905 -0.407436 -0.035876 6 1 0 1.368526 -2.569382 -0.068886 7 1 0 -0.339762 1.758939 1.790837 8 6 0 1.183763 0.882364 0.484305 9 6 0 1.713795 2.073220 0.158658 10 6 0 2.784977 -0.480741 -0.841812 11 1 0 3.346420 0.379972 -1.174533 12 1 0 3.172123 -1.412272 -1.229093 13 1 0 2.559913 2.190833 -0.502430 14 1 0 1.342987 3.013589 0.537581 15 16 0 -1.484919 0.360257 -0.915107 16 8 0 -0.826799 -0.751079 -1.489164 17 8 0 -2.761603 0.571056 -0.346925 18 1 0 -0.506523 -2.539507 1.576406 19 1 0 -1.332605 -0.412766 2.500687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349660 0.000000 3 C 2.434583 2.830146 0.000000 4 C 1.456540 2.440467 1.348073 0.000000 5 C 2.873907 2.524572 1.475354 2.473396 0.000000 6 H 3.439043 3.920135 1.091147 2.131220 2.189451 7 H 2.131065 1.091176 3.921285 3.442985 3.499072 8 C 2.473415 1.474273 2.529473 2.882647 1.488007 9 C 3.679235 2.443386 3.784108 4.225607 2.488272 10 C 4.215461 3.778529 2.442449 3.676488 1.343222 11 H 4.917830 4.219800 3.453484 4.603002 2.141243 12 H 4.872264 4.660300 2.700158 4.042062 2.136066 13 H 4.603315 3.453063 4.222964 4.925269 2.772381 14 H 4.050472 2.706026 4.667102 4.885649 3.488424 15 S 2.970250 2.807428 3.452254 3.294016 3.404185 16 O 3.320218 3.397282 2.768911 2.997103 2.946223 17 O 3.248657 3.306259 4.435117 3.871584 4.590797 18 H 2.184446 3.396701 2.135245 1.088549 3.474340 19 H 1.091016 2.136342 3.393702 2.184971 3.963497 6 7 8 9 10 6 H 0.000000 7 H 5.011106 0.000000 8 C 3.500673 2.190100 0.000000 9 C 4.660980 2.641946 1.343547 0.000000 10 C 2.639350 4.659507 2.486067 2.944671 0.000000 11 H 3.719302 4.927769 2.771503 2.703692 1.080161 12 H 2.436790 5.613367 3.486354 4.025075 1.080564 13 H 4.926156 3.722059 2.139983 1.080178 2.702433 14 H 5.615872 2.444676 2.137828 1.079526 4.023979 15 S 4.176245 3.254201 3.058237 3.784044 4.352546 16 O 3.184786 4.158822 3.256544 4.140845 3.679276 17 O 5.195923 3.441861 4.043980 4.747768 5.667075 18 H 2.494731 4.307021 3.969755 5.311974 4.573868 19 H 4.306949 2.491169 3.474948 4.576656 5.303905 11 12 13 14 15 11 H 0.000000 12 H 1.801526 0.000000 13 H 2.085554 3.726286 0.000000 14 H 3.725724 5.104422 1.799850 0.000000 15 S 4.838339 4.992843 4.458921 4.140957 0.000000 16 O 4.335208 4.061549 4.593290 4.794621 1.413411 17 O 6.166798 6.318299 5.564746 4.857569 1.413219 18 H 5.562031 4.761713 6.008386 5.944470 3.946330 19 H 6.002412 5.933199 5.563195 4.769956 3.505483 16 17 18 19 16 O 0.000000 17 O 2.606955 0.000000 18 H 3.563533 4.296532 0.000000 19 H 4.035989 3.334492 2.461653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4152277 0.8326906 0.8012286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2304348357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000306 -0.000096 0.000291 Rot= 1.000000 0.000068 -0.000038 -0.000050 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) = -0.899373171274E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407657 -0.000155893 0.000425891 2 6 0.000683313 -0.000165026 0.000802381 3 6 0.001226534 -0.000229159 0.001328698 4 6 0.000730679 -0.000155468 0.000724142 5 6 0.000717789 -0.000142055 0.000713284 6 1 0.000150872 -0.000002536 0.000189359 7 1 0.000066422 -0.000015649 0.000078138 8 6 0.000538378 -0.000134288 0.000614477 9 6 0.000034651 -0.000117278 0.000059410 10 6 0.000100196 0.000035221 -0.000000171 11 1 -0.000050520 -0.000002885 -0.000048609 12 1 0.000014301 0.000006892 -0.000002958 13 1 -0.000020586 -0.000006466 -0.000017175 14 1 -0.000012576 -0.000011194 -0.000013346 15 16 -0.002348081 0.000033227 -0.002362863 16 8 -0.001911184 0.000472027 -0.002627144 17 8 -0.000410726 0.000616859 0.000062406 18 1 0.000065320 -0.000013018 0.000064461 19 1 0.000017560 -0.000013310 0.000009620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627144 RMS 0.000727735 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005446003 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 5.75974 # 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 -0.499491 -0.367209 1.797225 2 6 0 0.039921 0.807837 1.411065 3 6 0 1.026652 -1.641377 0.391562 4 6 0 0.000294 -1.627868 1.265183 5 6 0 1.719670 -0.408754 -0.028602 6 1 0 1.387239 -2.572557 -0.048278 7 1 0 -0.332488 1.757106 1.799379 8 6 0 1.188938 0.880817 0.490384 9 6 0 1.714424 2.072246 0.159457 10 6 0 2.786403 -0.480563 -0.841777 11 1 0 3.342371 0.381213 -1.180888 12 1 0 3.174136 -1.411774 -1.229221 13 1 0 2.558373 2.190357 -0.504307 14 1 0 1.341698 3.012674 0.536352 15 16 0 -1.493764 0.360484 -0.924098 16 8 0 -0.841284 -0.747713 -1.509015 17 8 0 -2.764926 0.575696 -0.346319 18 1 0 -0.498273 -2.541318 1.584653 19 1 0 -1.330486 -0.414433 2.502509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349377 0.000000 3 C 2.434853 2.830490 0.000000 4 C 1.456749 2.440392 1.347890 0.000000 5 C 2.874031 2.524736 1.475186 2.473131 0.000000 6 H 3.439360 3.920716 1.091136 2.131016 2.189279 7 H 2.130871 1.091141 3.921594 3.442988 3.499117 8 C 2.473095 1.474184 2.529341 2.882133 1.487957 9 C 3.678946 2.443197 3.783900 4.225129 2.488123 10 C 4.215956 3.778681 2.442404 3.676682 1.343253 11 H 4.918252 4.219764 3.453407 4.603167 2.141254 12 H 4.872990 4.660589 2.700248 4.042526 2.136119 13 H 4.603122 3.452913 4.222669 4.924805 2.772200 14 H 4.050110 2.705744 4.666948 4.885201 3.488295 15 S 2.987259 2.829364 3.477198 3.313413 3.423419 16 O 3.345569 3.423906 2.810696 3.029703 2.977416 17 O 3.258227 3.318050 4.453756 3.885753 4.602357 18 H 2.184477 3.396561 2.135124 1.088587 3.474147 19 H 1.090966 2.136167 3.393758 2.185035 3.963586 6 7 8 9 10 6 H 0.000000 7 H 5.011715 0.000000 8 C 3.500753 2.189998 0.000000 9 C 4.660945 2.641686 1.343559 0.000000 10 C 2.638890 4.659437 2.485941 2.944222 0.000000 11 H 3.718885 4.927441 2.771287 2.703023 1.080164 12 H 2.436195 5.613434 3.486263 4.024623 1.080557 13 H 4.925939 3.721794 2.140013 1.080177 2.701796 14 H 5.615930 2.444297 2.137817 1.079527 4.023570 15 S 4.203566 3.273598 3.077075 3.794297 4.362793 16 O 3.229570 4.180726 3.281998 4.155432 3.698201 17 O 5.219272 3.452029 4.052927 4.749742 5.672602 18 H 2.494512 4.306977 3.969271 5.311515 4.574207 19 H 4.306976 2.491179 3.474740 4.576564 5.304470 11 12 13 14 15 11 H 0.000000 12 H 1.801511 0.000000 13 H 2.084567 3.725589 0.000000 14 H 3.725077 5.104000 1.799854 0.000000 15 S 4.842992 5.002328 4.465923 4.148116 0.000000 16 O 4.345701 4.079566 4.604277 4.805149 1.412785 17 O 6.167124 6.324715 5.565034 4.856164 1.412799 18 H 5.562369 4.762388 6.007960 5.944010 3.962990 19 H 6.003005 5.933980 5.563191 4.769843 3.516929 16 17 18 19 16 O 0.000000 17 O 2.608386 0.000000 18 H 3.592417 4.310702 0.000000 19 H 4.054963 3.339729 2.461439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4082390 0.8264032 0.7970850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7590566291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -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) = -0.938046796296E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412649 -0.000152830 0.000422111 2 6 0.000587825 -0.000147914 0.000676121 3 6 0.001098604 -0.000196526 0.001172098 4 6 0.000715858 -0.000147841 0.000710931 5 6 0.000642411 -0.000124189 0.000630377 6 1 0.000132296 -0.000001234 0.000163938 7 1 0.000052877 -0.000013345 0.000062099 8 6 0.000478504 -0.000119810 0.000537049 9 6 0.000068659 -0.000104908 0.000098660 10 6 0.000123827 0.000019660 0.000040912 11 1 -0.000040559 -0.000004288 -0.000037811 12 1 0.000016545 0.000004819 0.000002533 13 1 -0.000011935 -0.000005650 -0.000008506 14 1 -0.000007830 -0.000010346 -0.000007065 15 16 -0.002183564 0.000057406 -0.002205733 16 8 -0.001803278 0.000425165 -0.002399856 17 8 -0.000371132 0.000547778 0.000061258 18 1 0.000067041 -0.000012702 0.000066615 19 1 0.000021199 -0.000013243 0.000014269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399856 RMS 0.000670042 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005204360 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.06288 # 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 -0.494772 -0.368700 1.802031 2 6 0 0.046180 0.806133 1.418246 3 6 0 1.038515 -1.643416 0.404269 4 6 0 0.008367 -1.629566 1.273171 5 6 0 1.726307 -0.410004 -0.021596 6 1 0 1.405108 -2.575434 -0.028745 7 1 0 -0.326166 1.755316 1.806739 8 6 0 1.193976 0.879337 0.496188 9 6 0 1.715451 2.071272 0.160737 10 6 0 2.788160 -0.480503 -0.841287 11 1 0 3.338985 0.382215 -1.186351 12 1 0 3.176584 -1.411445 -1.228669 13 1 0 2.557619 2.189864 -0.505198 14 1 0 1.340904 3.011714 0.535790 15 16 0 -1.502751 0.360830 -0.933280 16 8 0 -0.856169 -0.744447 -1.528808 17 8 0 -2.768243 0.580208 -0.345658 18 1 0 -0.489091 -2.543246 1.593827 19 1 0 -1.327650 -0.416201 2.504996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.435079 2.830754 0.000000 4 C 1.456923 2.440308 1.347734 0.000000 5 C 2.874111 2.524869 1.475033 2.472867 0.000000 6 H 3.439616 3.921156 1.091123 2.130854 2.189134 7 H 2.130702 1.091108 3.921817 3.442968 3.499152 8 C 2.472790 1.474105 2.529208 2.881660 1.487910 9 C 3.678641 2.443025 3.783709 4.224672 2.487990 10 C 4.216311 3.778806 2.442342 3.676755 1.343278 11 H 4.918536 4.219739 3.453320 4.603209 2.141261 12 H 4.873532 4.660820 2.700303 4.042818 2.136168 13 H 4.602895 3.452777 4.222421 4.924360 2.772050 14 H 4.049725 2.705481 4.666794 4.884758 3.488176 15 S 3.005023 2.850818 3.502010 3.333704 3.442698 16 O 3.371391 3.450168 2.852150 3.062996 3.008774 17 O 3.268281 3.329171 4.471946 3.900419 4.613732 18 H 2.184498 3.396422 2.135023 1.088621 3.473946 19 H 1.090918 2.136009 3.393796 2.185083 3.963630 6 7 8 9 10 6 H 0.000000 7 H 5.012156 0.000000 8 C 3.500796 2.189912 0.000000 9 C 4.660912 2.641467 1.343568 0.000000 10 C 2.638522 4.659394 2.485845 2.943860 0.000000 11 H 3.718552 4.927202 2.771125 2.702484 1.080167 12 H 2.435738 5.613495 3.486194 4.024261 1.080551 13 H 4.925785 3.721571 2.140041 1.080175 2.701289 14 H 5.615964 2.443966 2.137800 1.079528 4.023241 15 S 4.230304 3.291906 3.095895 3.805169 4.373582 16 O 3.273541 4.201855 3.307624 4.170859 3.717995 17 O 5.241695 3.460843 4.061695 4.752181 5.678413 18 H 2.494347 4.306914 3.968828 5.311076 4.574393 19 H 4.306983 2.491188 3.474525 4.576411 5.304870 11 12 13 14 15 11 H 0.000000 12 H 1.801495 0.000000 13 H 2.083770 3.725044 0.000000 14 H 3.724562 5.103663 1.799857 0.000000 15 S 4.848393 5.012423 4.473837 4.155927 0.000000 16 O 4.357289 4.098544 4.616482 4.816476 1.412218 17 O 6.167999 6.331458 5.566081 4.855334 1.412409 18 H 5.562543 4.762839 6.007551 5.943560 3.980883 19 H 6.003416 5.934551 5.563106 4.769649 3.529332 16 17 18 19 16 O 0.000000 17 O 2.609709 0.000000 18 H 3.622329 4.325748 0.000000 19 H 4.074508 3.345798 2.461245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013971 0.8201167 0.7927919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2882814977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000354 -0.000104 0.000345 Rot= 1.000000 0.000064 -0.000028 -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) = -0.973438732967E-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-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 0.000412028 -0.000147863 0.000415558 2 6 0.000506997 -0.000132605 0.000570975 3 6 0.000982302 -0.000168322 0.001031269 4 6 0.000693239 -0.000139413 0.000690268 5 6 0.000573903 -0.000108412 0.000556465 6 1 0.000115909 -0.000000507 0.000141236 7 1 0.000041859 -0.000011547 0.000048904 8 6 0.000425566 -0.000107102 0.000469891 9 6 0.000097193 -0.000093400 0.000129120 10 6 0.000143104 0.000008783 0.000072874 11 1 -0.000031774 -0.000004997 -0.000028715 12 1 0.000018333 0.000003349 0.000006782 13 1 -0.000004796 -0.000004925 -0.000001566 14 1 -0.000003602 -0.000009425 -0.000001854 15 16 -0.002033905 0.000076336 -0.002063367 16 8 -0.001693916 0.000379829 -0.002182421 17 8 -0.000333709 0.000485255 0.000059367 18 1 0.000067383 -0.000012013 0.000067171 19 1 0.000023886 -0.000013022 0.000018044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182421 RMS 0.000617016 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004972120 at pt 71 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 6.36603 # 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 -0.489647 -0.370265 1.807175 2 6 0 0.052086 0.804451 1.424895 3 6 0 1.050069 -1.645336 0.416489 4 6 0 0.016889 -1.631303 1.281576 5 6 0 1.732811 -0.411189 -0.014856 6 1 0 1.422136 -2.578035 -0.010307 7 1 0 -0.320688 1.753571 1.813041 8 6 0 1.198888 0.877920 0.501740 9 6 0 1.716877 2.070303 0.162473 10 6 0 2.790246 -0.480532 -0.840372 11 1 0 3.336261 0.383024 -1.190947 12 1 0 3.179460 -1.411244 -1.227497 13 1 0 2.557618 2.189356 -0.505174 14 1 0 1.340624 3.010722 0.535875 15 16 0 -1.511891 0.361287 -0.942678 16 8 0 -0.871394 -0.741306 -1.548445 17 8 0 -2.771545 0.584584 -0.344945 18 1 0 -0.479099 -2.545263 1.603813 19 1 0 -1.324133 -0.418061 2.508136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.435269 2.830955 0.000000 4 C 1.457069 2.440220 1.347602 0.000000 5 C 2.874159 2.524976 1.474895 2.472611 0.000000 6 H 3.439826 3.921486 1.091108 2.130723 2.189010 7 H 2.130554 1.091076 3.921976 3.442933 3.499178 8 C 2.472504 1.474032 2.529077 2.881226 1.487866 9 C 3.678337 2.442872 3.783534 4.224244 2.487870 10 C 4.216558 3.778907 2.442270 3.676744 1.343299 11 H 4.918714 4.219720 3.453226 4.603163 2.141265 12 H 4.873932 4.661004 2.700333 4.042985 2.136212 13 H 4.602656 3.452655 4.222207 4.923943 2.771922 14 H 4.049342 2.705240 4.666642 4.884337 3.488064 15 S 3.023548 2.871902 3.526686 3.354831 3.462032 16 O 3.397586 3.476051 2.893140 3.096798 3.040190 17 O 3.278783 3.339696 4.489662 3.915494 4.624905 18 H 2.184510 3.396284 2.134938 1.088652 3.473745 19 H 1.090870 2.135866 3.393821 2.185119 3.963640 6 7 8 9 10 6 H 0.000000 7 H 5.012469 0.000000 8 C 3.500808 2.189837 0.000000 9 C 4.660877 2.641281 1.343574 0.000000 10 C 2.638229 4.659370 2.485775 2.943565 0.000000 11 H 3.718286 4.927029 2.771006 2.702047 1.080169 12 H 2.435393 5.613552 3.486144 4.023970 1.080545 13 H 4.925671 3.721381 2.140067 1.080172 2.700885 14 H 5.615974 2.443673 2.137779 1.079530 4.022974 15 S 4.256460 3.309290 3.114736 3.816679 4.384919 16 O 3.316583 4.222236 3.333350 4.187067 3.738580 17 O 5.263185 3.468448 4.070291 4.755078 5.684492 18 H 2.494223 4.306837 3.968423 5.310670 4.574469 19 H 4.306975 2.491194 3.474309 4.576225 5.305141 11 12 13 14 15 11 H 0.000000 12 H 1.801477 0.000000 13 H 2.083124 3.724616 0.000000 14 H 3.724148 5.103390 1.799861 0.000000 15 S 4.854554 5.023124 4.482650 4.164429 0.000000 16 O 4.369929 4.118403 4.629829 4.828574 1.411702 17 O 6.169412 6.338509 5.567849 4.855093 1.412046 18 H 5.562599 4.763125 6.007170 5.943135 3.999914 19 H 6.003684 5.934957 5.562972 4.769413 3.542704 16 17 18 19 16 O 0.000000 17 O 2.610934 0.000000 18 H 3.653066 4.341534 0.000000 19 H 4.094546 3.352666 2.461071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3947098 0.8138428 0.7883512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8187781737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -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) = -0.100583635277E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406570 -0.000141115 0.000406120 2 6 0.000439849 -0.000119101 0.000485252 3 6 0.000876977 -0.000144024 0.000905650 4 6 0.000664120 -0.000130212 0.000662678 5 6 0.000512487 -0.000094491 0.000491260 6 1 0.000101488 -0.000000163 0.000121205 7 1 0.000033196 -0.000010228 0.000038392 8 6 0.000379600 -0.000095769 0.000412613 9 6 0.000119802 -0.000082801 0.000151573 10 6 0.000157549 0.000001630 0.000096488 11 1 -0.000024200 -0.000005201 -0.000021187 12 1 0.000019573 0.000002357 0.000009872 13 1 0.000000823 -0.000004282 0.000003779 14 1 0.000000018 -0.000008482 0.000002372 15 16 -0.001897795 0.000090983 -0.001934029 16 8 -0.001583971 0.000335729 -0.001975818 17 8 -0.000298316 0.000428841 0.000056575 18 1 0.000066504 -0.000011035 0.000066262 19 1 0.000025728 -0.000012637 0.000020945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975818 RMS 0.000568265 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004774057 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.66919 # 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 -0.484146 -0.371890 1.812644 2 6 0 0.057701 0.802792 1.431102 3 6 0 1.061307 -1.647142 0.428219 4 6 0 0.025784 -1.633065 1.290322 5 6 0 1.739186 -0.412308 -0.008371 6 1 0 1.438343 -2.580383 0.007044 7 1 0 -0.315919 1.751870 1.818449 8 6 0 1.203697 0.876563 0.507076 9 6 0 1.718687 2.069343 0.164635 10 6 0 2.792645 -0.480626 -0.839068 11 1 0 3.334179 0.383678 -1.194721 12 1 0 3.182738 -1.411135 -1.225778 13 1 0 2.558312 2.188841 -0.504330 14 1 0 1.340856 3.009711 0.536576 15 16 0 -1.521197 0.361848 -0.952316 16 8 0 -0.886898 -0.738321 -1.567839 17 8 0 -2.774823 0.588823 -0.344185 18 1 0 -0.468429 -2.547342 1.614470 19 1 0 -1.319981 -0.420002 2.511901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348722 0.000000 3 C 2.435431 2.831108 0.000000 4 C 1.457192 2.440130 1.347489 0.000000 5 C 2.874184 2.525062 1.474770 2.472366 0.000000 6 H 3.439999 3.921732 1.091093 2.130619 2.188902 7 H 2.130421 1.091045 3.922088 3.442886 3.499199 8 C 2.472238 1.473965 2.528949 2.880831 1.487825 9 C 3.678047 2.442737 3.783370 4.223851 2.487759 10 C 4.216724 3.778988 2.442194 3.676675 1.343318 11 H 4.918814 4.219705 3.453131 4.603061 2.141267 12 H 4.874225 4.661152 2.700347 4.043064 2.136253 13 H 4.602419 3.452547 4.222018 4.923559 2.771807 14 H 4.048976 2.705023 4.666494 4.883944 3.487957 15 S 3.042836 2.892755 3.551231 3.376723 3.481443 16 O 3.424054 3.501563 2.933548 3.130918 3.071570 17 O 3.289693 3.349719 4.506888 3.930878 4.635872 18 H 2.184516 3.396150 2.134864 1.088679 3.473550 19 H 1.090823 2.135734 3.393838 2.185145 3.963626 6 7 8 9 10 6 H 0.000000 7 H 5.012688 0.000000 8 C 3.500795 2.189771 0.000000 9 C 4.660835 2.641120 1.343579 0.000000 10 C 2.637996 4.659357 2.485724 2.943322 0.000000 11 H 3.718076 4.926902 2.770921 2.701690 1.080170 12 H 2.435139 5.613602 3.486108 4.023732 1.080539 13 H 4.925579 3.721216 2.140092 1.080168 2.700558 14 H 5.615964 2.443413 2.137756 1.079531 4.022752 15 S 4.282053 3.325958 3.133657 3.828834 4.396797 16 O 3.358601 4.241936 3.359124 4.203988 3.759861 17 O 5.283748 3.475036 4.078733 4.758410 5.690811 18 H 2.494132 4.306749 3.968055 5.310300 4.574470 19 H 4.306960 2.491193 3.474098 4.576025 5.305315 11 12 13 14 15 11 H 0.000000 12 H 1.801458 0.000000 13 H 2.082600 3.724274 0.000000 14 H 3.723812 5.103166 1.799864 0.000000 15 S 4.861472 5.034407 4.492325 4.173647 0.000000 16 O 4.383559 4.139036 4.644221 4.841404 1.411232 17 O 6.171337 6.345831 5.570281 4.855435 1.411708 18 H 5.562577 4.763297 6.006821 5.942744 4.019963 19 H 6.003845 5.935239 5.562811 4.769160 3.557046 16 17 18 19 16 O 0.000000 17 O 2.612068 0.000000 18 H 3.684395 4.357902 0.000000 19 H 4.114993 3.360285 2.460914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3881804 0.8075923 0.7837664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3511195855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000399 -0.000107 0.000391 Rot= 1.000000 0.000058 -0.000020 -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) = -0.103549825661E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397138 -0.000132855 0.000394057 2 6 0.000385195 -0.000107244 0.000416988 3 6 0.000781956 -0.000123123 0.000794416 4 6 0.000629921 -0.000120396 0.000629168 5 6 0.000458039 -0.000082189 0.000434263 6 1 0.000088821 -0.000000052 0.000103703 7 1 0.000026646 -0.000009295 0.000030333 8 6 0.000340321 -0.000085502 0.000364512 9 6 0.000136517 -0.000073117 0.000166992 10 6 0.000167105 -0.000002647 0.000112761 11 1 -0.000017822 -0.000005053 -0.000015067 12 1 0.000020236 0.000001725 0.000011929 13 1 0.000005016 -0.000003710 0.000007712 14 1 0.000002992 -0.000007560 0.000005692 15 16 -0.001773926 0.000102122 -0.001816095 16 8 -0.001474741 0.000292807 -0.001781284 17 8 -0.000264825 0.000378060 0.000052810 18 1 0.000064565 -0.000009873 0.000064082 19 1 0.000026847 -0.000012098 0.000023028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001816095 RMS 0.000523471 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004630900 at pt 71 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 6.97235 # 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 -0.478302 -0.373561 1.818420 2 6 0 0.063105 0.801159 1.436969 3 6 0 1.072228 -1.648839 0.439461 4 6 0 0.034975 -1.634833 1.299331 5 6 0 1.745441 -0.413364 -0.002121 6 1 0 1.453754 -2.582499 0.023332 7 1 0 -0.311698 1.750208 1.823160 8 6 0 1.208432 0.875265 0.512240 9 6 0 1.720857 2.068401 0.167187 10 6 0 2.795335 -0.480758 -0.837421 11 1 0 3.332706 0.384215 -1.197732 12 1 0 3.186373 -1.411084 -1.223599 13 1 0 2.559622 2.188326 -0.502772 14 1 0 1.341584 3.008691 0.537857 15 16 0 -1.530680 0.362505 -0.962222 16 8 0 -0.902623 -0.735523 -1.586911 17 8 0 -2.778066 0.592920 -0.343383 18 1 0 -0.457230 -2.549453 1.625643 19 1 0 -1.315243 -0.422009 2.516257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348552 0.000000 3 C 2.435570 2.831226 0.000000 4 C 1.457297 2.440039 1.347392 0.000000 5 C 2.874193 2.525134 1.474655 2.472136 0.000000 6 H 3.440144 3.921915 1.091076 2.130535 2.188808 7 H 2.130299 1.091016 3.922167 3.442831 3.499216 8 C 2.471992 1.473903 2.528823 2.880470 1.487787 9 C 3.677778 2.442620 3.783216 4.223493 2.487654 10 C 4.216833 3.779053 2.442117 3.676572 1.343334 11 H 4.918859 4.219690 3.453037 4.602923 2.141267 12 H 4.874441 4.661271 2.700353 4.043087 2.136291 13 H 4.602193 3.452452 4.221845 4.923207 2.771702 14 H 4.048636 2.704831 4.666349 4.883583 3.487855 15 S 3.062885 2.913535 3.575660 3.399302 3.500961 16 O 3.450702 3.526737 2.973276 3.165161 3.102835 17 O 3.300968 3.359355 4.523615 3.946466 4.646631 18 H 2.184517 3.396019 2.134801 1.088703 3.473363 19 H 1.090777 2.135613 3.393849 2.185164 3.963595 6 7 8 9 10 6 H 0.000000 7 H 5.012839 0.000000 8 C 3.500764 2.189711 0.000000 9 C 4.660784 2.640980 1.343582 0.000000 10 C 2.637812 4.659351 2.485688 2.943119 0.000000 11 H 3.717909 4.926805 2.770861 2.701396 1.080171 12 H 2.434958 5.613645 3.486084 4.023535 1.080532 13 H 4.925496 3.721073 2.140115 1.080163 2.700290 14 H 5.615935 2.443179 2.137730 1.079533 4.022566 15 S 4.307112 3.342154 3.152728 3.841632 4.409203 16 O 3.399518 4.261061 3.384912 4.221551 3.781737 17 O 5.303402 3.480833 4.087050 4.762146 5.697338 18 H 2.494063 4.306656 3.967719 5.309965 4.574424 19 H 4.306941 2.491187 3.473894 4.575825 5.305417 11 12 13 14 15 11 H 0.000000 12 H 1.801438 0.000000 13 H 2.082173 3.723998 0.000000 14 H 3.723535 5.102978 1.799868 0.000000 15 S 4.869133 5.046238 4.502809 4.183592 0.000000 16 O 4.398100 4.160321 4.659549 4.854919 1.410799 17 O 6.173735 6.353373 5.573297 4.856341 1.411391 18 H 5.562505 4.763392 6.006505 5.942388 4.040896 19 H 6.003926 5.935431 5.562640 4.768909 3.572351 16 17 18 19 16 O 0.000000 17 O 2.613122 0.000000 18 H 3.716076 4.374683 0.000000 19 H 4.135763 3.368601 2.460772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3818083 0.8013745 0.7790427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8857519650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000419 -0.000106 0.000410 Rot= 1.000000 0.000054 -0.000017 -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) = -0.106265960346E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-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 0.000384622 -0.000123496 0.000379907 2 6 0.000341690 -0.000096756 0.000364006 3 6 0.000696479 -0.000105127 0.000696457 4 6 0.000592056 -0.000110169 0.000591074 5 6 0.000410177 -0.000071276 0.000384812 6 1 0.000077718 -0.000000081 0.000088539 7 1 0.000021919 -0.000008626 0.000024454 8 6 0.000307211 -0.000076080 0.000324718 9 6 0.000147747 -0.000064308 0.000176415 10 6 0.000172058 -0.000004761 0.000122836 11 1 -0.000012572 -0.000004675 -0.000010178 12 1 0.000020354 0.000001351 0.000013108 13 1 0.000007936 -0.000003196 0.000010410 14 1 0.000005341 -0.000006680 0.000008229 15 16 -0.001661096 0.000110287 -0.001708106 16 8 -0.001367667 0.000251224 -0.001600026 17 8 -0.000233098 0.000332431 0.000048066 18 1 0.000061759 -0.000008637 0.000060887 19 1 0.000027365 -0.000011427 0.000024389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708106 RMS 0.000482380 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004564429 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.27552 # 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 -0.472144 -0.375259 1.824485 2 6 0 0.068380 0.799554 1.442612 3 6 0 1.082833 -1.650429 0.450226 4 6 0 0.044379 -1.636590 1.308517 5 6 0 1.751588 -0.414355 0.003919 6 1 0 1.468398 -2.584404 0.038594 7 1 0 -0.307848 1.748581 1.827387 8 6 0 1.213127 0.874024 0.517283 9 6 0 1.723358 2.067482 0.170091 10 6 0 2.798285 -0.480910 -0.835475 11 1 0 3.331798 0.384667 -1.200043 12 1 0 3.190308 -1.411062 -1.221051 13 1 0 2.561458 2.187824 -0.500616 14 1 0 1.342781 3.007675 0.539676 15 16 0 -1.540351 0.363248 -0.972421 16 8 0 -0.918516 -0.732946 -1.605595 17 8 0 -2.781264 0.596873 -0.342548 18 1 0 -0.445649 -2.551567 1.637167 19 1 0 -1.309968 -0.424062 2.521165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.435693 2.831317 0.000000 4 C 1.457386 2.439949 1.347309 0.000000 5 C 2.874192 2.525193 1.474551 2.471921 0.000000 6 H 3.440266 3.922051 1.091060 2.130466 2.188723 7 H 2.130187 1.090986 3.922222 3.442770 3.499229 8 C 2.471766 1.473846 2.528702 2.880139 1.487752 9 C 3.677531 2.442520 3.783069 4.223166 2.487555 10 C 4.216901 3.779106 2.442043 3.676451 1.343348 11 H 4.918866 4.219675 3.452948 4.602768 2.141267 12 H 4.874602 4.661369 2.700355 4.043074 2.136327 13 H 4.601981 3.452371 4.221684 4.922884 2.771603 14 H 4.048325 2.704660 4.666208 4.883252 3.487757 15 S 3.083690 2.934410 3.599988 3.422485 3.520621 16 O 3.477447 3.551631 3.012237 3.199342 3.133926 17 O 3.312568 3.368731 4.539835 3.962150 4.657185 18 H 2.184515 3.395893 2.134745 1.088725 3.473187 19 H 1.090731 2.135500 3.393856 2.185176 3.963553 6 7 8 9 10 6 H 0.000000 7 H 5.012942 0.000000 8 C 3.500719 2.189654 0.000000 9 C 4.660723 2.640857 1.343585 0.000000 10 C 2.637666 4.659348 2.485664 2.942946 0.000000 11 H 3.717777 4.926725 2.770821 2.701151 1.080171 12 H 2.434833 5.613681 3.486068 4.023368 1.080525 13 H 4.925412 3.720947 2.140137 1.080158 2.700066 14 H 5.615889 2.442968 2.137703 1.079534 4.022406 15 S 4.331671 3.358145 3.172026 3.855067 4.422117 16 O 3.439275 4.279750 3.410699 4.239688 3.804105 17 O 5.322163 3.486091 4.095275 4.766246 5.704030 18 H 2.494011 4.306558 3.967411 5.309663 4.574351 19 H 4.306919 2.491175 3.473698 4.575632 5.305469 11 12 13 14 15 11 H 0.000000 12 H 1.801417 0.000000 13 H 2.081826 3.723770 0.000000 14 H 3.723302 5.102818 1.799871 0.000000 15 S 4.877511 5.058570 4.514035 4.194268 0.000000 16 O 4.413469 4.182123 4.675692 4.869076 1.410401 17 O 6.176557 6.361073 5.576808 4.857781 1.411094 18 H 5.562404 4.763439 6.006216 5.942065 4.062569 19 H 6.003951 5.935557 5.562468 4.768668 3.588604 16 17 18 19 16 O 0.000000 17 O 2.614103 0.000000 18 H 3.747864 4.391701 0.000000 19 H 4.156777 3.377554 2.460645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755890 0.7951969 0.7741867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4229971931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000436 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 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) = -0.108753714785E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 0.000369919 -0.000113461 0.000364395 2 6 0.000307850 -0.000087335 0.000324018 3 6 0.000619763 -0.000089590 0.000610466 4 6 0.000551888 -0.000099793 0.000549910 5 6 0.000368312 -0.000061530 0.000342155 6 1 0.000067959 -0.000000170 0.000075472 7 1 0.000018715 -0.000008084 0.000020458 8 6 0.000279584 -0.000067364 0.000292224 9 6 0.000154168 -0.000056287 0.000180916 10 6 0.000172945 -0.000005296 0.000127899 11 1 -0.000008325 -0.000004160 -0.000006322 12 1 0.000019987 0.000001155 0.000013563 13 1 0.000009781 -0.000002730 0.000012068 14 1 0.000007121 -0.000005856 0.000010100 15 16 -0.001558158 0.000115823 -0.001608848 16 8 -0.001264143 0.000211235 -0.001433041 17 8 -0.000203060 0.000291524 0.000042440 18 1 0.000058279 -0.000007426 0.000056955 19 1 0.000027414 -0.000010654 0.000025171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608848 RMS 0.000444788 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004596243 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.57869 # 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 -0.465700 -0.376967 1.830825 2 6 0 0.073616 0.797981 1.448148 3 6 0 1.093120 -1.651913 0.460525 4 6 0 0.053918 -1.638316 1.317799 5 6 0 1.757643 -0.415281 0.009777 6 1 0 1.482298 -2.586112 0.052864 7 1 0 -0.304187 1.746983 1.831355 8 6 0 1.217817 0.872841 0.522261 9 6 0 1.726154 2.066597 0.173309 10 6 0 2.801461 -0.481061 -0.833275 11 1 0 3.331411 0.385064 -1.201719 12 1 0 3.194478 -1.411043 -1.218226 13 1 0 2.563719 2.187346 -0.497984 14 1 0 1.344416 3.006673 0.541992 15 16 0 -1.550219 0.364068 -0.982937 16 8 0 -0.934528 -0.730625 -1.623841 17 8 0 -2.784403 0.600681 -0.341690 18 1 0 -0.433839 -2.553654 1.648878 19 1 0 -1.304202 -0.426144 2.526591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.435802 2.831390 0.000000 4 C 1.457463 2.439861 1.347236 0.000000 5 C 2.874185 2.525245 1.474456 2.471722 0.000000 6 H 3.440373 3.922154 1.091043 2.130410 2.188648 7 H 2.130082 1.090957 3.922261 3.442706 3.499239 8 C 2.471557 1.473793 2.528585 2.879835 1.487720 9 C 3.677307 2.442433 3.782927 4.222867 2.487459 10 C 4.216943 3.779150 2.441974 3.676323 1.343361 11 H 4.918848 4.219659 3.452864 4.602607 2.141266 12 H 4.874724 4.661450 2.700357 4.043043 2.136359 13 H 4.601786 3.452299 4.221529 4.922586 2.771507 14 H 4.048041 2.704509 4.666070 4.882948 3.487661 15 S 3.105249 2.955554 3.624225 3.446184 3.540455 16 O 3.504224 3.576326 3.050361 3.233291 3.164795 17 O 3.324455 3.377976 4.555536 3.977823 4.667535 18 H 2.184510 3.395771 2.134695 1.088744 3.473021 19 H 1.090685 2.135394 3.393861 2.185184 3.963504 6 7 8 9 10 6 H 0.000000 7 H 5.013010 0.000000 8 C 3.500663 2.189599 0.000000 9 C 4.660651 2.640748 1.343587 0.000000 10 C 2.637551 4.659343 2.485650 2.942797 0.000000 11 H 3.717672 4.926655 2.770796 2.700945 1.080171 12 H 2.434753 5.613709 3.486060 4.023223 1.080517 13 H 4.925323 3.720836 2.140157 1.080152 2.699877 14 H 5.615827 2.442779 2.137675 1.079535 4.022266 15 S 4.355756 3.374209 3.191629 3.869125 4.435511 16 O 3.477818 4.298168 3.436487 4.258336 3.826864 17 O 5.340043 3.491074 4.103443 4.770666 5.710840 18 H 2.493971 4.306458 3.967127 5.309386 4.574263 19 H 4.306898 2.491157 3.473511 4.575451 5.305486 11 12 13 14 15 11 H 0.000000 12 H 1.801395 0.000000 13 H 2.081542 3.723575 0.000000 14 H 3.723105 5.102677 1.799874 0.000000 15 S 4.886575 5.071345 4.525926 4.205673 0.000000 16 O 4.429580 4.204305 4.692530 4.883832 1.410031 17 O 6.179750 6.368859 5.580711 4.859716 1.410812 18 H 5.562289 4.763458 6.005951 5.941769 4.084832 19 H 6.003937 5.935639 5.562301 4.768443 3.605793 16 17 18 19 16 O 0.000000 17 O 2.615019 0.000000 18 H 3.779525 4.408780 0.000000 19 H 4.177972 3.387093 2.460531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3695139 0.7890653 0.7692073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9630712248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000451 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 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) = -0.111033339391E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353898 -0.000103156 0.000348335 2 6 0.000282176 -0.000078686 0.000294785 3 6 0.000550915 -0.000076100 0.000535046 4 6 0.000510660 -0.000089498 0.000507183 5 6 0.000331720 -0.000052762 0.000305447 6 1 0.000059368 -0.000000293 0.000064226 7 1 0.000016730 -0.000007561 0.000018026 8 6 0.000256660 -0.000059251 0.000265971 9 6 0.000156611 -0.000048962 0.000181555 10 6 0.000170477 -0.000004724 0.000129115 11 1 -0.000004941 -0.000003566 -0.000003314 12 1 0.000019226 0.000001070 0.000013456 13 1 0.000010755 -0.000002302 0.000012877 14 1 0.000008415 -0.000005090 0.000011429 15 16 -0.001464110 0.000118894 -0.001517315 16 8 -0.001165420 0.000173188 -0.001280943 17 8 -0.000174576 0.000254932 0.000036056 18 1 0.000054314 -0.000006316 0.000052549 19 1 0.000027118 -0.000009816 0.000025516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517315 RMS 0.000410516 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745760 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 7.88186 # 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 -0.458992 -0.378667 1.837430 2 6 0 0.078901 0.796446 1.453697 3 6 0 1.103083 -1.653291 0.470364 4 6 0 0.063513 -1.639993 1.327097 5 6 0 1.763614 -0.416139 0.015480 6 1 0 1.495465 -2.587637 0.066172 7 1 0 -0.300533 1.745413 1.835289 8 6 0 1.222538 0.871719 0.527228 9 6 0 1.729212 2.065752 0.176805 10 6 0 2.804826 -0.481194 -0.830863 11 1 0 3.331497 0.385429 -1.202816 12 1 0 3.198812 -1.411006 -1.215212 13 1 0 2.566305 2.186904 -0.494993 14 1 0 1.346456 3.005698 0.544767 15 16 0 -1.560291 0.364951 -0.993790 16 8 0 -0.950614 -0.728592 -1.641613 17 8 0 -2.787467 0.604342 -0.340819 18 1 0 -0.421943 -2.555688 1.660618 19 1 0 -1.297981 -0.428233 2.532509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.435901 2.831449 0.000000 4 C 1.457531 2.439775 1.347173 0.000000 5 C 2.874175 2.525290 1.474369 2.471538 0.000000 6 H 3.440466 3.922231 1.091026 2.130363 2.188579 7 H 2.129983 1.090927 3.922288 3.442639 3.499245 8 C 2.471363 1.473743 2.528473 2.879554 1.487692 9 C 3.677104 2.442359 3.782789 4.222591 2.487367 10 C 4.216966 3.779186 2.441911 3.676194 1.343374 11 H 4.918815 4.219642 3.452787 4.602447 2.141265 12 H 4.874821 4.661520 2.700361 4.043003 2.136389 13 H 4.601605 3.452238 4.221378 4.922309 2.771413 14 H 4.047783 2.704375 4.665935 4.882667 3.487569 15 S 3.127560 2.977135 3.648370 3.470311 3.560487 16 O 3.530988 3.600915 3.087585 3.266856 3.195406 17 O 3.336596 3.387220 4.570700 3.993379 4.677677 18 H 2.184504 3.395654 2.134649 1.088761 3.472867 19 H 1.090640 2.135293 3.393864 2.185188 3.963451 6 7 8 9 10 6 H 0.000000 7 H 5.013054 0.000000 8 C 3.500601 2.189546 0.000000 9 C 4.660569 2.640653 1.343588 0.000000 10 C 2.637461 4.659335 2.485643 2.942665 0.000000 11 H 3.717588 4.926589 2.770783 2.700770 1.080170 12 H 2.434707 5.613729 3.486056 4.023094 1.080509 13 H 4.925225 3.720737 2.140177 1.080146 2.699713 14 H 5.615751 2.442609 2.137646 1.079535 4.022141 15 S 4.379377 3.390627 3.211612 3.883793 4.449354 16 O 3.515093 4.316497 3.462291 4.277437 3.849916 17 O 5.357040 3.496045 4.111586 4.775358 5.717716 18 H 2.493939 4.306358 3.966864 5.309131 4.574171 19 H 4.306876 2.491136 3.473333 4.575281 5.305478 11 12 13 14 15 11 H 0.000000 12 H 1.801371 0.000000 13 H 2.081308 3.723404 0.000000 14 H 3.722935 5.102551 1.799877 0.000000 15 S 4.896294 5.084497 4.538403 4.217806 0.000000 16 O 4.446353 4.226729 4.709944 4.899154 1.409687 17 O 6.183258 6.376655 5.584903 4.862108 1.410546 18 H 5.562170 4.763461 6.005702 5.941496 4.107535 19 H 6.003896 5.935689 5.562141 4.768234 3.623912 16 17 18 19 16 O 0.000000 17 O 2.615876 0.000000 18 H 3.810839 4.425748 0.000000 19 H 4.199306 3.397175 2.460427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3635718 0.7829838 0.7641157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5061257953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 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) = -0.113123950882E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.69D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-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 0.000337344 -0.000092904 0.000332493 2 6 0.000263201 -0.000070584 0.000274200 3 6 0.000489031 -0.000064327 0.000468802 4 6 0.000469459 -0.000079491 0.000464266 5 6 0.000299656 -0.000044803 0.000273859 6 1 0.000051771 -0.000000433 0.000054528 7 1 0.000015685 -0.000006978 0.000016844 8 6 0.000237640 -0.000051667 0.000244900 9 6 0.000155948 -0.000042235 0.000179316 10 6 0.000165420 -0.000003403 0.000127542 11 1 -0.000002266 -0.000002932 -0.000000980 12 1 0.000018170 0.000001048 0.000012941 13 1 0.000011055 -0.000001905 0.000013025 14 1 0.000009317 -0.000004383 0.000012335 15 16 -0.001378058 0.000119578 -0.001432699 16 8 -0.001072505 0.000137435 -0.001143922 17 8 -0.000147515 0.000222283 0.000029068 18 1 0.000050048 -0.000005356 0.000047908 19 1 0.000026599 -0.000008943 0.000025574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432699 RMS 0.000379400 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032899 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.18504 # 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 -0.452035 -0.380338 1.844297 2 6 0 0.084317 0.794956 1.459375 3 6 0 1.112706 -1.654559 0.479744 4 6 0 0.073090 -1.641605 1.336339 5 6 0 1.769508 -0.416923 0.021051 6 1 0 1.507896 -2.588986 0.078531 7 1 0 -0.296714 1.743874 1.839405 8 6 0 1.227323 0.870662 0.532236 9 6 0 1.732496 2.064959 0.180544 10 6 0 2.808345 -0.481295 -0.828276 11 1 0 3.332015 0.385785 -1.203382 12 1 0 3.203239 -1.410933 -1.212089 13 1 0 2.569118 2.186511 -0.491757 14 1 0 1.348870 3.004762 0.547967 15 16 0 -1.570567 0.365879 -1.004995 16 8 0 -0.966737 -0.726880 -1.658890 17 8 0 -2.790438 0.607852 -0.339948 18 1 0 -0.410099 -2.557645 1.672240 19 1 0 -1.291329 -0.430309 2.538908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348020 0.000000 3 C 2.435992 2.831499 0.000000 4 C 1.457591 2.439692 1.347117 0.000000 5 C 2.874164 2.525331 1.474290 2.471368 0.000000 6 H 3.440550 3.922292 1.091009 2.130324 2.188516 7 H 2.129889 1.090895 3.922307 3.442572 3.499247 8 C 2.471184 1.473696 2.528366 2.879291 1.487666 9 C 3.676919 2.442296 3.782655 4.222334 2.487277 10 C 4.216980 3.779219 2.441855 3.676071 1.343385 11 H 4.918773 4.219626 3.452716 4.602291 2.141263 12 H 4.874900 4.661581 2.700367 4.042960 2.136416 13 H 4.601438 3.452184 4.221229 4.922049 2.771321 14 H 4.047547 2.704255 4.665801 4.882404 3.487478 15 S 3.150622 2.999311 3.672407 3.494774 3.580733 16 O 3.557713 3.625503 3.123847 3.299902 3.225726 17 O 3.348966 3.396585 4.585295 4.008714 4.687599 18 H 2.184497 3.395541 2.134607 1.088775 3.472723 19 H 1.090595 2.135198 3.393867 2.185189 3.963396 6 7 8 9 10 6 H 0.000000 7 H 5.013080 0.000000 8 C 3.500533 2.189493 0.000000 9 C 4.660478 2.640570 1.343590 0.000000 10 C 2.637390 4.659323 2.485641 2.942547 0.000000 11 H 3.717523 4.926524 2.770777 2.700619 1.080168 12 H 2.434687 5.613742 3.486057 4.022976 1.080500 13 H 4.925119 3.720650 2.140195 1.080139 2.699568 14 H 5.615663 2.442457 2.137616 1.079536 4.022028 15 S 4.402520 3.407666 3.232038 3.899051 4.463609 16 O 3.551038 4.334931 3.488133 4.296946 3.873174 17 O 5.373134 3.501255 4.119730 4.780272 5.724603 18 H 2.493912 4.306259 3.966617 5.308893 4.574078 19 H 4.306855 2.491111 3.473164 4.575124 5.305456 11 12 13 14 15 11 H 0.000000 12 H 1.801347 0.000000 13 H 2.081115 3.723250 0.000000 14 H 3.722786 5.102435 1.799879 0.000000 15 S 4.906635 5.097957 4.551385 4.230663 0.000000 16 O 4.463718 4.249265 4.727824 4.915019 1.409365 17 O 6.187024 6.384378 5.589280 4.864919 1.410292 18 H 5.562050 4.763457 6.005468 5.941240 4.130529 19 H 6.003837 5.935718 5.561990 4.768040 3.642958 16 17 18 19 16 O 0.000000 17 O 2.616678 0.000000 18 H 3.841611 4.442442 0.000000 19 H 4.220761 3.407773 2.460333 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3577490 0.7769562 0.7589256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0522916781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 -0.000011 -0.000034 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) = -0.115043691989E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320930 -0.000082950 0.000317506 2 6 0.000249554 -0.000062873 0.000260351 3 6 0.000433249 -0.000053982 0.000410432 4 6 0.000429180 -0.000069920 0.000422323 5 6 0.000271379 -0.000037510 0.000246589 6 1 0.000045010 -0.000000582 0.000046124 7 1 0.000015334 -0.000006304 0.000016617 8 6 0.000221763 -0.000044566 0.000228027 9 6 0.000153007 -0.000036031 0.000175074 10 6 0.000158533 -0.000001613 0.000124109 11 1 -0.000000151 -0.000002277 0.000000834 12 1 0.000016916 0.000001059 0.000012151 13 1 0.000010850 -0.000001533 0.000012686 14 1 0.000009924 -0.000003732 0.000012926 15 16 -0.001299222 0.000117937 -0.001354335 16 8 -0.000986121 0.000104277 -0.001021758 17 8 -0.000121738 0.000193229 0.000021641 18 1 0.000045644 -0.000004565 0.000043234 19 1 0.000025959 -0.000008064 0.000025467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354335 RMS 0.000351269 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 41 Maximum DWI gradient std dev = 0.005473405 at pt 143 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.48821 # 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 -0.444841 -0.381964 1.851431 2 6 0 0.089943 0.793523 1.465287 3 6 0 1.121965 -1.655714 0.488656 4 6 0 0.082579 -1.643133 1.345458 5 6 0 1.775325 -0.417628 0.026506 6 1 0 1.519565 -2.590164 0.089936 7 1 0 -0.292568 1.742372 1.843907 8 6 0 1.232197 0.869677 0.537330 9 6 0 1.735975 2.064228 0.184496 10 6 0 2.811983 -0.481351 -0.825545 11 1 0 3.332933 0.386148 -1.203452 12 1 0 3.207692 -1.410808 -1.208929 13 1 0 2.572067 2.186179 -0.488380 14 1 0 1.351633 3.003876 0.551567 15 16 0 -1.581042 0.366832 -1.016562 16 8 0 -0.982862 -0.725519 -1.675663 17 8 0 -2.793292 0.611211 -0.339087 18 1 0 -0.398435 -2.559504 1.683615 19 1 0 -1.284260 -0.432350 2.545790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347913 0.000000 3 C 2.436078 2.831543 0.000000 4 C 1.457644 2.439611 1.347068 0.000000 5 C 2.874154 2.525369 1.474218 2.471211 0.000000 6 H 3.440626 3.922340 1.090991 2.130290 2.188458 7 H 2.129800 1.090863 3.922320 3.442503 3.499247 8 C 2.471017 1.473652 2.528264 2.879046 1.487644 9 C 3.676749 2.442241 3.782524 4.222094 2.487191 10 C 4.216987 3.779248 2.441805 3.675954 1.343395 11 H 4.918728 4.219610 3.452652 4.602143 2.141260 12 H 4.874968 4.661637 2.700376 4.042919 2.136441 13 H 4.601283 3.452137 4.221082 4.921803 2.771230 14 H 4.047330 2.704147 4.665670 4.882156 3.487390 15 S 3.174433 3.022223 3.696298 3.519479 3.601190 16 O 3.584395 3.650201 3.159088 3.332320 3.255729 17 O 3.361545 3.406178 4.599277 4.023729 4.697279 18 H 2.184490 3.395433 2.134568 1.088788 3.472589 19 H 1.090550 2.135107 3.393868 2.185187 3.963341 6 7 8 9 10 6 H 0.000000 7 H 5.013094 0.000000 8 C 3.500463 2.189440 0.000000 9 C 4.660380 2.640497 1.343591 0.000000 10 C 2.637336 4.659308 2.485644 2.942439 0.000000 11 H 3.717471 4.926459 2.770779 2.700486 1.080165 12 H 2.434687 5.613748 3.486059 4.022866 1.080490 13 H 4.925004 3.720572 2.140213 1.080131 2.699436 14 H 5.615567 2.442321 2.137586 1.079536 4.021923 15 S 4.425147 3.425574 3.252959 3.914881 4.478233 16 O 3.585580 4.353661 3.514039 4.316822 3.896558 17 O 5.388284 3.506937 4.127889 4.785359 5.731443 18 H 2.493888 4.306163 3.966385 5.308668 4.573990 19 H 4.306835 2.491086 3.473002 4.574979 5.305423 11 12 13 14 15 11 H 0.000000 12 H 1.801323 0.000000 13 H 2.080951 3.723107 0.000000 14 H 3.722652 5.102326 1.799882 0.000000 15 S 4.917566 5.111651 4.564790 4.244244 0.000000 16 O 4.481615 4.271791 4.746066 4.931410 1.409065 17 O 6.190995 6.391947 5.593736 4.868112 1.410051 18 H 5.561935 4.763450 6.005243 5.940998 4.153668 19 H 6.003768 5.935733 5.561847 4.767862 3.662939 16 17 18 19 16 O 0.000000 17 O 2.617430 0.000000 18 H 3.871667 4.458710 0.000000 19 H 4.242341 3.418876 2.460248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3520308 0.7709855 0.7536533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6017278828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 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) = -0.116809768651E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305173 -0.000073459 0.000303809 2 6 0.000240005 -0.000055480 0.000251577 3 6 0.000382781 -0.000044830 0.000358772 4 6 0.000390514 -0.000060877 0.000382245 5 6 0.000246244 -0.000030798 0.000222926 6 1 0.000038950 -0.000000728 0.000038798 7 1 0.000015484 -0.000005535 0.000017082 8 6 0.000208365 -0.000037914 0.000214476 9 6 0.000148505 -0.000030285 0.000169556 10 6 0.000150492 0.000000453 0.000119566 11 1 0.000001538 -0.000001623 0.000002261 12 1 0.000015543 0.000001089 0.000011200 13 1 0.000010292 -0.000001188 0.000012023 14 1 0.000010309 -0.000003133 0.000013285 15 16 -0.001226837 0.000114067 -0.001281640 16 8 -0.000906697 0.000073917 -0.000913893 17 8 -0.000097190 0.000167463 0.000013973 18 1 0.000041244 -0.000003940 0.000038683 19 1 0.000025285 -0.000007200 0.000025299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281640 RMS 0.000325937 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006067850 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 8.79138 # 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 -0.437417 -0.383525 1.858842 2 6 0 0.095844 0.792156 1.471531 3 6 0 1.130829 -1.656748 0.497086 4 6 0 0.091914 -1.644561 1.354398 5 6 0 1.781058 -0.418246 0.031857 6 1 0 1.530434 -2.591173 0.100365 7 1 0 -0.287953 1.740917 1.848974 8 6 0 1.237179 0.868772 0.542548 9 6 0 1.739620 2.063568 0.188635 10 6 0 2.815706 -0.481349 -0.822695 11 1 0 3.334224 0.386534 -1.203046 12 1 0 3.212107 -1.410618 -1.205790 13 1 0 2.575069 2.185919 -0.484954 14 1 0 1.354724 3.003053 0.555545 15 16 0 -1.591706 0.367787 -1.028489 16 8 0 -0.998958 -0.724532 -1.691937 17 8 0 -2.796004 0.614417 -0.338246 18 1 0 -0.387066 -2.561244 1.694626 19 1 0 -1.276778 -0.434334 2.553171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347814 0.000000 3 C 2.436159 2.831583 0.000000 4 C 1.457692 2.439534 1.347024 0.000000 5 C 2.874145 2.525407 1.474151 2.471066 0.000000 6 H 3.440696 3.922380 1.090974 2.130261 2.188405 7 H 2.129716 1.090830 3.922329 3.442436 3.499243 8 C 2.470860 1.473610 2.528167 2.878815 1.487624 9 C 3.676594 2.442194 3.782396 4.221867 2.487107 10 C 4.216991 3.779277 2.441761 3.675845 1.343405 11 H 4.918681 4.219597 3.452594 4.602004 2.141257 12 H 4.875029 4.661690 2.700386 4.042882 2.136463 13 H 4.601140 3.452095 4.220939 4.921570 2.771141 14 H 4.047130 2.704047 4.665542 4.881922 3.487305 15 S 3.198989 3.045983 3.719989 3.544329 3.621839 16 O 3.611045 3.675114 3.193249 3.364017 3.285387 17 O 3.374317 3.416089 4.612589 4.038328 4.706683 18 H 2.184482 3.395330 2.134530 1.088800 3.472463 19 H 1.090505 2.135021 3.393869 2.185183 3.963287 6 7 8 9 10 6 H 0.000000 7 H 5.013100 0.000000 8 C 3.500393 2.189387 0.000000 9 C 4.660276 2.640432 1.343592 0.000000 10 C 2.637295 4.659289 2.485651 2.942338 0.000000 11 H 3.717429 4.926393 2.770785 2.700367 1.080162 12 H 2.434702 5.613748 3.486064 4.022761 1.080480 13 H 4.924883 3.720503 2.140230 1.080123 2.699314 14 H 5.615463 2.442198 2.137554 1.079536 4.021824 15 S 4.447192 3.444568 3.274406 3.931259 4.493180 16 O 3.618635 4.372873 3.540036 4.337034 3.919998 17 O 5.402430 3.513297 4.136068 4.790566 5.738177 18 H 2.493867 4.306069 3.966166 5.308455 4.573906 19 H 4.306815 2.491060 3.472848 4.574845 5.305384 11 12 13 14 15 11 H 0.000000 12 H 1.801299 0.000000 13 H 2.080807 3.722970 0.000000 14 H 3.722530 5.102221 1.799885 0.000000 15 S 4.929058 5.125503 4.578542 4.258549 0.000000 16 O 4.499995 4.294196 4.764578 4.948321 1.408784 17 O 6.195119 6.399280 5.598175 4.871651 1.409820 18 H 5.561825 4.763444 6.005029 5.940769 4.176809 19 H 6.003693 5.935739 5.561713 4.767697 3.683865 16 17 18 19 16 O 0.000000 17 O 2.618136 0.000000 18 H 3.900863 4.474413 0.000000 19 H 4.264075 3.430483 2.460169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3464027 0.7650756 0.7483173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1546506922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 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) = -0.118438387535E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.94D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290424 -0.000064525 0.000291626 2 6 0.000233497 -0.000048389 0.000246468 3 6 0.000336959 -0.000036690 0.000312869 4 6 0.000353949 -0.000052401 0.000344633 5 6 0.000223705 -0.000024590 0.000202262 6 1 0.000033477 -0.000000857 0.000032370 7 1 0.000015976 -0.000004708 0.000018002 8 6 0.000196872 -0.000031688 0.000203498 9 6 0.000143028 -0.000024962 0.000163333 10 6 0.000141866 0.000002651 0.000114493 11 1 0.000002908 -0.000000982 0.000003402 12 1 0.000014123 0.000001133 0.000010179 13 1 0.000009484 -0.000000869 0.000011169 14 1 0.000010547 -0.000002587 0.000013484 15 16 -0.001160203 0.000108089 -0.001214029 16 8 -0.000834421 0.000046510 -0.000819454 17 8 -0.000073789 0.000144690 0.000006210 18 1 0.000036956 -0.000003453 0.000034361 19 1 0.000024643 -0.000006372 0.000025125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214029 RMS 0.000303196 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006814601 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 = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 9.09454 # 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 -0.429766 -0.385003 1.866545 2 6 0 0.102076 0.790870 1.478186 3 6 0 1.139256 -1.657655 0.505011 4 6 0 0.101036 -1.645874 1.363108 5 6 0 1.786695 -0.418770 0.037110 6 1 0 1.540448 -2.592013 0.109784 7 1 0 -0.282749 1.739520 1.854761 8 6 0 1.242283 0.867957 0.547920 9 6 0 1.743403 2.062992 0.192938 10 6 0 2.819486 -0.481278 -0.819743 11 1 0 3.335870 0.386957 -1.202176 12 1 0 3.216428 -1.410353 -1.202721 13 1 0 2.578051 2.185742 -0.481557 14 1 0 1.358125 3.002305 0.559887 15 16 0 -1.602541 0.368716 -1.040767 16 8 0 -1.015001 -0.723941 -1.707725 17 8 0 -2.798543 0.617469 -0.337436 18 1 0 -0.376096 -2.562848 1.705178 19 1 0 -1.268878 -0.436241 2.561074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347722 0.000000 3 C 2.436236 2.831622 0.000000 4 C 1.457737 2.439460 1.346986 0.000000 5 C 2.874138 2.525444 1.474091 2.470932 0.000000 6 H 3.440762 3.922414 1.090956 2.130237 2.188357 7 H 2.129636 1.090796 3.922335 3.442369 3.499238 8 C 2.470714 1.473571 2.528077 2.878598 1.487608 9 C 3.676452 2.442153 3.782274 4.221654 2.487026 10 C 4.216995 3.779306 2.441722 3.675745 1.343414 11 H 4.918636 4.219586 3.452541 4.601874 2.141254 12 H 4.875086 4.661741 2.700398 4.042848 2.136482 13 H 4.601008 3.452059 4.220799 4.921350 2.771054 14 H 4.046944 2.703956 4.665419 4.881701 3.487222 15 S 3.224276 3.070677 3.743402 3.569225 3.642646 16 O 3.637690 3.700343 3.226275 3.394925 3.314676 17 O 3.387269 3.426389 4.625167 4.052423 4.715769 18 H 2.184475 3.395232 2.134495 1.088810 3.472346 19 H 1.090461 2.134938 3.393870 2.185177 3.963234 6 7 8 9 10 6 H 0.000000 7 H 5.013100 0.000000 8 C 3.500323 2.189333 0.000000 9 C 4.660169 2.640376 1.343593 0.000000 10 C 2.637264 4.659268 2.485660 2.942242 0.000000 11 H 3.717397 4.926326 2.770794 2.700257 1.080157 12 H 2.434727 5.613745 3.486070 4.022660 1.080470 13 H 4.924759 3.720440 2.140246 1.080114 2.699196 14 H 5.615356 2.442088 2.137522 1.079536 4.021729 15 S 4.468564 3.464829 3.296391 3.948157 4.508399 16 O 3.650117 4.392737 3.566148 4.357558 3.943436 17 O 5.415499 3.520504 4.144259 4.795843 5.744747 18 H 2.493847 4.305980 3.965958 5.308253 4.573828 19 H 4.306796 2.491036 3.472701 4.574721 5.305343 11 12 13 14 15 11 H 0.000000 12 H 1.801275 0.000000 13 H 2.080675 3.722836 0.000000 14 H 3.722416 5.102119 1.799888 0.000000 15 S 4.941082 5.139434 4.592565 4.273574 0.000000 16 O 4.518823 4.316386 4.783280 4.965753 1.408522 17 O 6.199350 6.406298 5.602500 4.875502 1.409600 18 H 5.561722 4.763438 6.004823 5.940551 4.199816 19 H 6.003616 5.935740 5.561587 4.767545 3.705745 16 17 18 19 16 O 0.000000 17 O 2.618796 0.000000 18 H 3.929083 4.489426 0.000000 19 H 4.286009 3.442607 2.460097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3408514 0.7592312 0.7429375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7113559696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 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) = -0.119944624007E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.67D-09 Max=9.41D-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 0.000276869 -0.000056219 0.000280952 2 6 0.000229130 -0.000041627 0.000243837 3 6 0.000295239 -0.000029417 0.000271930 4 6 0.000319776 -0.000044475 0.000309845 5 6 0.000203329 -0.000018846 0.000184100 6 1 0.000028498 -0.000000939 0.000026709 7 1 0.000016691 -0.000003880 0.000019179 8 6 0.000186819 -0.000025869 0.000194467 9 6 0.000137027 -0.000020035 0.000156828 10 6 0.000133098 0.000004878 0.000109291 11 1 0.000004039 -0.000000369 0.000004339 12 1 0.000012709 0.000001194 0.000009155 13 1 0.000008504 -0.000000578 0.000010236 14 1 0.000010688 -0.000002095 0.000013569 15 16 -0.001098578 0.000100180 -0.001150887 16 8 -0.000769244 0.000022116 -0.000737360 17 8 -0.000051530 0.000124642 -0.000001497 18 1 0.000032863 -0.000003067 0.000030335 19 1 0.000024074 -0.000005594 0.000024970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150887 RMS 0.000282807 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007699899 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.39770 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421891 -0.386381 1.874553 2 6 0 0.108680 0.789676 1.485315 3 6 0 1.147206 -1.658427 0.512406 4 6 0 0.109891 -1.647059 1.371549 5 6 0 1.792219 -0.419191 0.042264 6 1 0 1.549548 -2.592682 0.118152 7 1 0 -0.276859 1.738195 1.861390 8 6 0 1.247514 0.867241 0.553466 9 6 0 1.747301 2.062509 0.197386 10 6 0 2.823297 -0.481130 -0.816705 11 1 0 3.337860 0.387427 -1.200843 12 1 0 3.220608 -1.410004 -1.199758 13 1 0 2.580951 2.185658 -0.478254 14 1 0 1.361824 3.001643 0.564581 15 16 0 -1.613523 0.369590 -1.053378 16 8 0 -1.030971 -0.723760 -1.723053 17 8 0 -2.800880 0.620370 -0.336666 18 1 0 -0.365611 -2.564302 1.715194 19 1 0 -1.260551 -0.438050 2.569527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.436310 2.831659 0.000000 4 C 1.457777 2.439390 1.346952 0.000000 5 C 2.874133 2.525482 1.474036 2.470807 0.000000 6 H 3.440825 3.922446 1.090939 2.130216 2.188312 7 H 2.129561 1.090761 3.922341 3.442305 3.499231 8 C 2.470577 1.473534 2.527992 2.878394 1.487594 9 C 3.676322 2.442119 3.782157 4.221453 2.486948 10 C 4.217000 3.779337 2.441689 3.675652 1.343423 11 H 4.918594 4.219580 3.452493 4.601752 2.141251 12 H 4.875140 4.661792 2.700411 4.042818 2.136498 13 H 4.600885 3.452028 4.220666 4.921142 2.770970 14 H 4.046773 2.703870 4.665301 4.881492 3.487142 15 S 3.250271 3.096356 3.766451 3.594065 3.663562 16 O 3.664365 3.725979 3.258118 3.424998 3.343577 17 O 3.400386 3.437124 4.636940 4.065934 4.724492 18 H 2.184469 3.395139 2.134461 1.088819 3.472236 19 H 1.090417 2.134859 3.393870 2.185169 3.963183 6 7 8 9 10 6 H 0.000000 7 H 5.013096 0.000000 8 C 3.500255 2.189279 0.000000 9 C 4.660062 2.640325 1.343594 0.000000 10 C 2.637242 4.659245 2.485671 2.942150 0.000000 11 H 3.717372 4.926261 2.770806 2.700152 1.080152 12 H 2.434760 5.613738 3.486077 4.022559 1.080459 13 H 4.924634 3.720382 2.140263 1.080106 2.699081 14 H 5.615247 2.441986 2.137490 1.079536 4.021637 15 S 4.489160 3.486491 3.318906 3.965542 4.523838 16 O 3.679944 4.413404 3.592397 4.378375 3.966827 17 O 5.427410 3.528691 4.152442 4.801138 5.751096 18 H 2.493829 4.305895 3.965762 5.308061 4.573756 19 H 4.306777 2.491014 3.472561 4.574606 5.305302 11 12 13 14 15 11 H 0.000000 12 H 1.801251 0.000000 13 H 2.080548 3.722702 0.000000 14 H 3.722307 5.102019 1.799892 0.000000 15 S 4.953611 5.153368 4.606787 4.289310 0.000000 16 O 4.538075 4.338282 4.802105 4.983709 1.408278 17 O 6.203644 6.412929 5.606628 4.879632 1.409391 18 H 5.561625 4.763435 6.004628 5.940344 4.222558 19 H 6.003540 5.935738 5.561470 4.767404 3.728580 16 17 18 19 16 O 0.000000 17 O 2.619414 0.000000 18 H 3.956241 4.503643 0.000000 19 H 4.308199 3.455260 2.460030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3353658 0.7534581 0.7375342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2722201218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 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) = -0.121342251470E-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-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 0.000264531 -0.000048573 0.000271604 2 6 0.000226158 -0.000035241 0.000242701 3 6 0.000257203 -0.000022888 0.000235354 4 6 0.000288123 -0.000037063 0.000277992 5 6 0.000184789 -0.000013547 0.000168043 6 1 0.000023941 -0.000000940 0.000021720 7 1 0.000017542 -0.000003113 0.000020445 8 6 0.000177830 -0.000020454 0.000186875 9 6 0.000130816 -0.000015487 0.000150321 10 6 0.000124505 0.000007067 0.000104223 11 1 0.000004983 0.000000196 0.000005124 12 1 0.000011340 0.000001277 0.000008178 13 1 0.000007410 -0.000000319 0.000009311 14 1 0.000010770 -0.000001661 0.000013571 15 16 -0.001041268 0.000090581 -0.001091463 16 8 -0.000710914 0.000000721 -0.000666397 17 8 -0.000030382 0.000107062 -0.000009070 18 1 0.000029019 -0.000002736 0.000026637 19 1 0.000023604 -0.000004883 0.000024829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091463 RMS 0.000264507 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008708330 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 9.70086 # 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 -0.413797 -0.387646 1.882876 2 6 0 0.115685 0.788587 1.492963 3 6 0 1.154637 -1.659057 0.519246 4 6 0 0.118433 -1.648104 1.379687 5 6 0 1.797612 -0.419502 0.047317 6 1 0 1.557679 -2.593177 0.125433 7 1 0 -0.270215 1.736954 1.868951 8 6 0 1.252872 0.866631 0.559198 9 6 0 1.751292 2.062127 0.201962 10 6 0 2.827119 -0.480897 -0.813587 11 1 0 3.340187 0.387952 -1.199047 12 1 0 3.224610 -1.409563 -1.196927 13 1 0 2.583721 2.185673 -0.475095 14 1 0 1.365806 3.001077 0.569617 15 16 0 -1.624621 0.370380 -1.066289 16 8 0 -1.046853 -0.723995 -1.737955 17 8 0 -2.802983 0.623122 -0.335943 18 1 0 -0.355683 -2.565593 1.724613 19 1 0 -1.251790 -0.439746 2.578554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.436383 2.831697 0.000000 4 C 1.457815 2.439324 1.346921 0.000000 5 C 2.874131 2.525520 1.473986 2.470692 0.000000 6 H 3.440885 3.922475 1.090922 2.130198 2.188272 7 H 2.129491 1.090727 3.922346 3.442244 3.499223 8 C 2.470450 1.473500 2.527914 2.878202 1.487583 9 C 3.676203 2.442089 3.782046 4.221265 2.486873 10 C 4.217007 3.779370 2.441660 3.675568 1.343431 11 H 4.918557 4.219578 3.452450 4.601640 2.141247 12 H 4.875193 4.661844 2.700423 4.042793 2.136512 13 H 4.600773 3.452000 4.220539 4.920946 2.770887 14 H 4.046613 2.703790 4.665188 4.881295 3.487064 15 S 3.276931 3.123033 3.789039 3.618745 3.684524 16 O 3.691112 3.752096 3.288747 3.454209 3.372076 17 O 3.413652 3.448318 4.647843 4.078790 4.732803 18 H 2.184463 3.395051 2.134428 1.088828 3.472134 19 H 1.090373 2.134783 3.393871 2.185160 3.963134 6 7 8 9 10 6 H 0.000000 7 H 5.013091 0.000000 8 C 3.500190 2.189225 0.000000 9 C 4.659956 2.640280 1.343595 0.000000 10 C 2.637226 4.659222 2.485684 2.942059 0.000000 11 H 3.717353 4.926197 2.770820 2.700051 1.080147 12 H 2.434797 5.613731 3.486085 4.022460 1.080449 13 H 4.924510 3.720329 2.140279 1.080096 2.698966 14 H 5.615139 2.441893 2.137457 1.079536 4.021546 15 S 4.508869 3.509640 3.341921 3.983372 4.539441 16 O 3.708051 4.434998 3.618803 4.399473 3.990139 17 O 5.438089 3.537950 4.160592 4.806401 5.757173 18 H 2.493811 4.305815 3.965577 5.307880 4.573690 19 H 4.306760 2.490994 3.472427 4.574501 5.305263 11 12 13 14 15 11 H 0.000000 12 H 1.801228 0.000000 13 H 2.080420 3.722567 0.000000 14 H 3.722200 5.101919 1.799896 0.000000 15 S 4.966614 5.167234 4.621141 4.305742 0.000000 16 O 4.557737 4.359829 4.821001 5.002197 1.408051 17 O 6.207961 6.419110 5.610482 4.884006 1.409191 18 H 5.561535 4.763434 6.004443 5.940148 4.244912 19 H 6.003466 5.935736 5.561362 4.767274 3.752358 16 17 18 19 16 O 0.000000 17 O 2.619991 0.000000 18 H 3.982282 4.516975 0.000000 19 H 4.330709 3.468455 2.459969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3299387 0.7477634 0.7321271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8376812859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 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) = -0.122643562986E-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253305 -0.000041616 0.000263259 2 6 0.000223948 -0.000029283 0.000242241 3 6 0.000222527 -0.000017007 0.000202644 4 6 0.000258995 -0.000030105 0.000249042 5 6 0.000167837 -0.000008688 0.000153766 6 1 0.000019754 -0.000000815 0.000017339 7 1 0.000018462 -0.000002468 0.000021662 8 6 0.000169615 -0.000015440 0.000180297 9 6 0.000124609 -0.000011308 0.000143980 10 6 0.000116300 0.000009171 0.000099431 11 1 0.000005775 0.000000690 0.000005805 12 1 0.000010041 0.000001391 0.000007275 13 1 0.000006242 -0.000000090 0.000008461 14 1 0.000010818 -0.000001288 0.000013505 15 16 -0.000987456 0.000079553 -0.001034951 16 8 -0.000659021 -0.000017762 -0.000605291 17 8 -0.000010440 0.000091733 -0.000016408 18 1 0.000025454 -0.000002418 0.000023275 19 1 0.000023234 -0.000004249 0.000024669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034951 RMS 0.000248005 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009807279 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.00402 # 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 -0.405492 -0.388784 1.891519 2 6 0 0.123103 0.787613 1.501152 3 6 0 1.161515 -1.659540 0.525514 4 6 0 0.126626 -1.648998 1.387498 5 6 0 1.802858 -0.419696 0.052263 6 1 0 1.564791 -2.593495 0.131597 7 1 0 -0.262771 1.735808 1.877496 8 6 0 1.258349 0.866137 0.565119 9 6 0 1.755356 2.061854 0.206652 10 6 0 2.830934 -0.480573 -0.810397 11 1 0 3.342844 0.388540 -1.196785 12 1 0 3.228406 -1.409026 -1.194242 13 1 0 2.586322 2.185796 -0.472113 14 1 0 1.370060 3.000616 0.574986 15 16 0 -1.635802 0.371055 -1.079461 16 8 0 -1.062645 -0.724647 -1.752473 17 8 0 -2.804824 0.625733 -0.335275 18 1 0 -0.346370 -2.566709 1.733394 19 1 0 -1.242595 -0.441314 2.588168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.436453 2.831735 0.000000 4 C 1.457850 2.439262 1.346894 0.000000 5 C 2.874131 2.525559 1.473940 2.470584 0.000000 6 H 3.440944 3.922504 1.090905 2.130183 2.188235 7 H 2.129427 1.090692 3.922351 3.442186 3.499214 8 C 2.470330 1.473468 2.527842 2.878021 1.487574 9 C 3.676094 2.442063 3.781942 4.221087 2.486802 10 C 4.217017 3.779405 2.441635 3.675492 1.343439 11 H 4.918524 4.219580 3.452410 4.601536 2.141244 12 H 4.875247 4.661896 2.700436 4.042772 2.136524 13 H 4.600671 3.451976 4.220420 4.920762 2.770808 14 H 4.046465 2.703715 4.665083 4.881108 3.486989 15 S 3.304200 3.150687 3.811069 3.643166 3.705465 16 O 3.717974 3.778756 3.318153 3.482558 3.400173 17 O 3.427046 3.459974 4.657819 4.090934 4.740658 18 H 2.184458 3.394969 2.134396 1.088836 3.472037 19 H 1.090330 2.134711 3.393871 2.185149 3.963087 6 7 8 9 10 6 H 0.000000 7 H 5.013085 0.000000 8 C 3.500129 2.189171 0.000000 9 C 4.659852 2.640239 1.343597 0.000000 10 C 2.637217 4.659198 2.485698 2.941970 0.000000 11 H 3.717338 4.926134 2.770834 2.699951 1.080141 12 H 2.434838 5.613722 3.486093 4.022361 1.080438 13 H 4.924390 3.720280 2.140295 1.080087 2.698851 14 H 5.615034 2.441805 2.137424 1.079536 4.021457 15 S 4.527584 3.534312 3.365392 4.001605 4.555151 16 O 3.734400 4.457613 3.645386 4.420847 4.013358 17 O 5.447470 3.548331 4.168678 4.811587 5.762935 18 H 2.493793 4.305742 3.965403 5.307710 4.573631 19 H 4.306743 2.490978 3.472301 4.574404 5.305226 11 12 13 14 15 11 H 0.000000 12 H 1.801206 0.000000 13 H 2.080290 3.722430 0.000000 14 H 3.722095 5.101819 1.799900 0.000000 15 S 4.980059 5.180964 4.635567 4.322845 0.000000 16 O 4.577807 4.380995 4.839934 5.021225 1.407841 17 O 6.212269 6.424790 5.613998 4.888589 1.409002 18 H 5.561452 4.763434 6.004269 5.939963 4.266761 19 H 6.003397 5.935734 5.561261 4.767153 3.777044 16 17 18 19 16 O 0.000000 17 O 2.620527 0.000000 18 H 4.007183 4.529357 0.000000 19 H 4.353599 3.482193 2.459911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3245666 0.7421544 0.7267341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4082031363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000488 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 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) = -0.123859218871E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 0.000242997 -0.000035372 0.000255511 2 6 0.000221970 -0.000023796 0.000241763 3 6 0.000190977 -0.000011691 0.000173422 4 6 0.000232286 -0.000023542 0.000222826 5 6 0.000152293 -0.000004267 0.000141001 6 1 0.000015898 -0.000000530 0.000013523 7 1 0.000019397 -0.000001993 0.000022723 8 6 0.000161927 -0.000010832 0.000174383 9 6 0.000118541 -0.000007484 0.000137885 10 6 0.000108607 0.000011155 0.000094971 11 1 0.000006430 0.000001093 0.000006406 12 1 0.000008829 0.000001542 0.000006462 13 1 0.000005039 0.000000108 0.000007733 14 1 0.000010841 -0.000000980 0.000013376 15 16 -0.000936314 0.000067374 -0.000980465 16 8 -0.000613050 -0.000033459 -0.000552753 17 8 0.000008195 0.000078451 -0.000023456 18 1 0.000022181 -0.000002075 0.000020240 19 1 0.000022955 -0.000003702 0.000024450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980465 RMS 0.000232996 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 = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010967365 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.30718 # 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 -0.396988 -0.389787 1.900474 2 6 0 0.130934 0.786759 1.509885 3 6 0 1.167815 -1.659869 0.531196 4 6 0 0.134442 -1.649734 1.394964 5 6 0 1.807941 -0.419770 0.057099 6 1 0 1.570855 -2.593636 0.136634 7 1 0 -0.254511 1.734766 1.887044 8 6 0 1.263939 0.865762 0.571226 9 6 0 1.759480 2.061695 0.211447 10 6 0 2.834732 -0.480153 -0.807136 11 1 0 3.345830 0.389194 -1.194054 12 1 0 3.231980 -1.408388 -1.191710 13 1 0 2.588730 2.186031 -0.469327 14 1 0 1.374572 3.000267 0.580675 15 16 0 -1.647027 0.371588 -1.092844 16 8 0 -1.078355 -0.725708 -1.766659 17 8 0 -2.806378 0.628213 -0.334668 18 1 0 -0.337708 -2.567644 1.741513 19 1 0 -1.232968 -0.442743 2.598370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.436522 2.831774 0.000000 4 C 1.457883 2.439205 1.346870 0.000000 5 C 2.874133 2.525600 1.473898 2.470484 0.000000 6 H 3.441000 3.922532 1.090890 2.130171 2.188202 7 H 2.129368 1.090658 3.922357 3.442132 3.499205 8 C 2.470219 1.473439 2.527777 2.877851 1.487568 9 C 3.675994 2.442041 3.781845 4.220920 2.486733 10 C 4.217029 3.779442 2.441613 3.675422 1.343447 11 H 4.918495 4.219586 3.452375 4.601440 2.141240 12 H 4.875301 4.661950 2.700449 4.042756 2.136534 13 H 4.600576 3.451956 4.220307 4.920590 2.770732 14 H 4.046327 2.703643 4.664983 4.880932 3.486917 15 S 3.332002 3.179262 3.832448 3.667228 3.726314 16 O 3.744992 3.806005 3.346352 3.510065 3.427885 17 O 3.440545 3.472076 4.666825 4.102328 4.748019 18 H 2.184454 3.394893 2.134366 1.088843 3.471947 19 H 1.090287 2.134644 3.393872 2.185137 3.963043 6 7 8 9 10 6 H 0.000000 7 H 5.013079 0.000000 8 C 3.500072 2.189117 0.000000 9 C 4.659751 2.640202 1.343599 0.000000 10 C 2.637213 4.659174 2.485712 2.941883 0.000000 11 H 3.717329 4.926072 2.770849 2.699852 1.080135 12 H 2.434881 5.613713 3.486100 4.022262 1.080427 13 H 4.924274 3.720234 2.140311 1.080077 2.698736 14 H 5.614930 2.441722 2.137391 1.079537 4.021369 15 S 4.545209 3.560489 3.389256 4.020190 4.570914 16 O 3.758988 4.481316 3.672169 4.442503 4.036488 17 O 5.455511 3.559844 4.176668 4.816656 5.768347 18 H 2.493777 4.305675 3.965239 5.307549 4.573576 19 H 4.306728 2.490966 3.472181 4.574315 5.305191 11 12 13 14 15 11 H 0.000000 12 H 1.801185 0.000000 13 H 2.080158 3.722293 0.000000 14 H 3.721991 5.101720 1.799905 0.000000 15 S 4.993913 5.194497 4.650012 4.340585 0.000000 16 O 4.598292 4.401773 4.858890 5.040805 1.407648 17 O 6.216537 6.429933 5.617127 4.893346 1.408823 18 H 5.561375 4.763438 6.004105 5.939787 4.288003 19 H 6.003331 5.935734 5.561168 4.767041 3.802583 16 17 18 19 16 O 0.000000 17 O 2.621023 0.000000 18 H 4.030949 4.540744 0.000000 19 H 4.376922 3.496466 2.459857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3192504 0.7366384 0.7213705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9842295672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 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) = -0.124998151003E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-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 0.000233341 -0.000029840 0.000247928 2 6 0.000219785 -0.000018813 0.000240716 3 6 0.000162366 -0.000006869 0.000147361 4 6 0.000207844 -0.000017328 0.000199107 5 6 0.000138015 -0.000000293 0.000129523 6 1 0.000012350 -0.000000058 0.000010239 7 1 0.000020297 -0.000001720 0.000023541 8 6 0.000154581 -0.000006627 0.000168837 9 6 0.000112687 -0.000004002 0.000132064 10 6 0.000101482 0.000012996 0.000090838 11 1 0.000006955 0.000001388 0.000006945 12 1 0.000007715 0.000001730 0.000005749 13 1 0.000003825 0.000000278 0.000007146 14 1 0.000010849 -0.000000738 0.000013187 15 16 -0.000887016 0.000054330 -0.000927106 16 8 -0.000572410 -0.000046534 -0.000507533 17 8 0.000025393 0.000067026 -0.000030178 18 1 0.000019199 -0.000001680 0.000017512 19 1 0.000022741 -0.000003247 0.000024122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927106 RMS 0.000219174 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012163662 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.61033 # 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 -0.388298 -0.390650 1.909727 2 6 0 0.139167 0.786032 1.519148 3 6 0 1.173524 -1.660041 0.536292 4 6 0 0.141863 -1.650307 1.402075 5 6 0 1.812852 -0.419719 0.061822 6 1 0 1.575859 -2.593594 0.140549 7 1 0 -0.245441 1.733833 1.897581 8 6 0 1.269630 0.865512 0.577512 9 6 0 1.763652 2.061656 0.216340 10 6 0 2.838507 -0.479636 -0.803805 11 1 0 3.349139 0.389917 -1.190858 12 1 0 3.235327 -1.407648 -1.189328 13 1 0 2.590934 2.186384 -0.466737 14 1 0 1.379331 3.000033 0.586673 15 16 0 -1.658257 0.371950 -1.106379 16 8 0 -1.094002 -0.727169 -1.780569 17 8 0 -2.807626 0.630575 -0.334131 18 1 0 -0.329720 -2.568390 1.748958 19 1 0 -1.222925 -0.444028 2.609144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347350 0.000000 3 C 2.436589 2.831814 0.000000 4 C 1.457915 2.439151 1.346848 0.000000 5 C 2.874137 2.525640 1.473860 2.470391 0.000000 6 H 3.441056 3.922561 1.090875 2.130161 2.188172 7 H 2.129315 1.090625 3.922365 3.442082 3.499195 8 C 2.470115 1.473412 2.527717 2.877691 1.487564 9 C 3.675902 2.442023 3.781752 4.220762 2.486668 10 C 4.217042 3.779479 2.441595 3.675360 1.343453 11 H 4.918470 4.219592 3.452344 4.601351 2.141236 12 H 4.875355 4.662004 2.700463 4.042743 2.136542 13 H 4.600490 3.451940 4.220202 4.920427 2.770660 14 H 4.046197 2.703575 4.664888 4.880765 3.486848 15 S 3.360246 3.208674 3.853094 3.690839 3.747003 16 O 3.772207 3.833877 3.373391 3.536773 3.455246 17 O 3.454121 3.484595 4.674838 4.112945 4.754862 18 H 2.184452 3.394822 2.134338 1.088850 3.471863 19 H 1.090245 2.134580 3.393872 2.185125 3.963002 6 7 8 9 10 6 H 0.000000 7 H 5.013075 0.000000 8 C 3.500018 2.189064 0.000000 9 C 4.659652 2.640169 1.343601 0.000000 10 C 2.637215 4.659148 2.485726 2.941797 0.000000 11 H 3.717325 4.926009 2.770863 2.699756 1.080128 12 H 2.434928 5.613702 3.486108 4.022164 1.080417 13 H 4.924161 3.720191 2.140328 1.080068 2.698623 14 H 5.614829 2.441644 2.137357 1.079537 4.021283 15 S 4.561665 3.588113 3.413445 4.039078 4.586680 16 O 3.781851 4.506148 3.699179 4.464456 4.059552 17 O 5.462191 3.572466 4.184531 4.821575 5.773385 18 H 2.493761 4.305615 3.965084 5.307396 4.573528 19 H 4.306714 2.490958 3.472067 4.574233 5.305160 11 12 13 14 15 11 H 0.000000 12 H 1.801166 0.000000 13 H 2.080028 3.722156 0.000000 14 H 3.721890 5.101623 1.799911 0.000000 15 S 5.008140 5.207784 4.664432 4.358920 0.000000 16 O 4.619214 4.422183 4.877877 5.060952 1.407472 17 O 6.220744 6.434516 5.619837 4.898246 1.408653 18 H 5.561304 4.763444 6.003949 5.939621 4.308545 19 H 6.003270 5.935736 5.561081 4.766936 3.828896 16 17 18 19 16 O 0.000000 17 O 2.621480 0.000000 18 H 4.053613 4.551116 0.000000 19 H 4.400723 3.511255 2.459807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139951 0.7312214 0.7160488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5661399230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -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) = -0.126067551933E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 0.000224055 -0.000025010 0.000240102 2 6 0.000217036 -0.000014344 0.000238659 3 6 0.000136548 -0.000002486 0.000124193 4 6 0.000185477 -0.000011431 0.000177618 5 6 0.000124898 0.000003240 0.000119135 6 1 0.000009095 0.000000608 0.000007455 7 1 0.000021117 -0.000001659 0.000024061 8 6 0.000147424 -0.000002828 0.000163412 9 6 0.000107081 -0.000000846 0.000126498 10 6 0.000094931 0.000014674 0.000086997 11 1 0.000007351 0.000001565 0.000007428 12 1 0.000006706 0.000001954 0.000005134 13 1 0.000002635 0.000000422 0.000006714 14 1 0.000010840 -0.000000559 0.000012937 15 16 -0.000838757 0.000040724 -0.000874037 16 8 -0.000536486 -0.000057194 -0.000468469 17 8 0.000040994 0.000057274 -0.000036543 18 1 0.000016498 -0.000001220 0.000015062 19 1 0.000022556 -0.000002883 0.000023644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874037 RMS 0.000206246 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013379925 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 10.91349 # 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 -0.379443 -0.391370 1.919254 2 6 0 0.147782 0.785431 1.528912 3 6 0 1.178638 -1.660052 0.540808 4 6 0 0.148877 -1.650712 1.408825 5 6 0 1.817587 -0.419540 0.066430 6 1 0 1.579812 -2.593367 0.143369 7 1 0 -0.235584 1.733009 1.909068 8 6 0 1.275411 0.865389 0.583963 9 6 0 1.767864 2.061738 0.221326 10 6 0 2.842257 -0.479018 -0.800403 11 1 0 3.352768 0.390712 -1.187200 12 1 0 3.238450 -1.406804 -1.187085 13 1 0 2.592934 2.186856 -0.464335 14 1 0 1.384323 2.999917 0.592970 15 16 0 -1.669451 0.372117 -1.120006 16 8 0 -1.109619 -0.729012 -1.794267 17 8 0 -2.808555 0.632838 -0.333671 18 1 0 -0.322416 -2.568944 1.755730 19 1 0 -1.212489 -0.445165 2.620457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.436654 2.831854 0.000000 4 C 1.457945 2.439101 1.346828 0.000000 5 C 2.874142 2.525680 1.473825 2.470304 0.000000 6 H 3.441110 3.922590 1.090860 2.130153 2.188145 7 H 2.129269 1.090593 3.922374 3.442038 3.499185 8 C 2.470018 1.473387 2.527662 2.877540 1.487561 9 C 3.675817 2.442009 3.781663 4.220611 2.486606 10 C 4.217057 3.779515 2.441581 3.675302 1.343460 11 H 4.918446 4.219598 3.452316 4.601269 2.141232 12 H 4.875408 4.662056 2.700477 4.042735 2.136549 13 H 4.600410 3.451926 4.220100 4.920272 2.770591 14 H 4.046076 2.703511 4.664797 4.880604 3.486782 15 S 3.388825 3.238816 3.872935 3.713912 3.767464 16 O 3.799657 3.862397 3.399343 3.562743 3.482313 17 O 3.467746 3.497489 4.681855 4.122778 4.761174 18 H 2.184451 3.394756 2.134310 1.088858 3.471784 19 H 1.090204 2.134520 3.393873 2.185112 3.962963 6 7 8 9 10 6 H 0.000000 7 H 5.013072 0.000000 8 C 3.499968 2.189012 0.000000 9 C 4.659554 2.640140 1.343603 0.000000 10 C 2.637223 4.659120 2.485740 2.941716 0.000000 11 H 3.717326 4.925942 2.770875 2.699666 1.080122 12 H 2.434979 5.613689 3.486115 4.022068 1.080407 13 H 4.924049 3.720152 2.140344 1.080058 2.698516 14 H 5.614729 2.441571 2.137324 1.079538 4.021200 15 S 4.576890 3.617083 3.437883 4.058217 4.602400 16 O 3.803063 4.532127 3.726454 4.486737 4.082595 17 O 5.467516 3.586146 4.192245 4.826323 5.778039 18 H 2.493747 4.305562 3.964938 5.307249 4.573484 19 H 4.306702 2.490957 3.471960 4.574156 5.305129 11 12 13 14 15 11 H 0.000000 12 H 1.801147 0.000000 13 H 2.079908 3.722023 0.000000 14 H 3.721792 5.101527 1.799917 0.000000 15 S 5.022703 5.220781 4.678794 4.377803 0.000000 16 O 4.640605 4.442272 4.896929 5.081689 1.407311 17 O 6.224873 6.438535 5.622111 4.903260 1.408494 18 H 5.561239 4.763454 6.003798 5.939460 4.328303 19 H 6.003209 5.935738 5.561001 4.766837 3.855882 16 17 18 19 16 O 0.000000 17 O 2.621900 0.000000 18 H 4.075232 4.560471 0.000000 19 H 4.425035 3.526527 2.459761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3088090 0.7259074 0.7107782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1542129345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000476 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -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) = -0.127072963565E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214866 -0.000020855 0.000231687 2 6 0.000213441 -0.000010386 0.000235271 3 6 0.000113382 0.000001506 0.000103664 4 6 0.000164986 -0.000005841 0.000158078 5 6 0.000112852 0.000006337 0.000109667 6 1 0.000006132 0.000001455 0.000005142 7 1 0.000021817 -0.000001800 0.000024249 8 6 0.000140346 0.000000562 0.000157908 9 6 0.000101738 0.000002002 0.000121159 10 6 0.000088933 0.000016179 0.000083388 11 1 0.000007621 0.000001619 0.000007860 12 1 0.000005803 0.000002209 0.000004615 13 1 0.000001499 0.000000545 0.000006427 14 1 0.000010807 -0.000000437 0.000012627 15 16 -0.000790829 0.000026788 -0.000820590 16 8 -0.000504685 -0.000065605 -0.000434470 17 8 0.000054860 0.000049018 -0.000042537 18 1 0.000014063 -0.000000690 0.000012868 19 1 0.000022369 -0.000002605 0.000022986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820590 RMS 0.000193956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014614191 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.21665 # 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 -0.370445 -0.391945 1.929023 2 6 0 0.156752 0.784958 1.539136 3 6 0 1.183166 -1.659898 0.544760 4 6 0 0.155483 -1.650947 1.415212 5 6 0 1.822147 -0.419232 0.070925 6 1 0 1.582738 -2.592951 0.145134 7 1 0 -0.224979 1.732295 1.921445 8 6 0 1.281274 0.865394 0.590567 9 6 0 1.772116 2.061944 0.226406 10 6 0 2.845985 -0.478299 -0.796926 11 1 0 3.356714 0.391577 -1.183089 12 1 0 3.241363 -1.405855 -1.184968 13 1 0 2.594744 2.187452 -0.462096 14 1 0 1.389539 2.999922 0.599554 15 16 0 -1.680570 0.372068 -1.133659 16 8 0 -1.125255 -0.731223 -1.807819 17 8 0 -2.809160 0.635020 -0.333299 18 1 0 -0.315792 -2.569303 1.761837 19 1 0 -1.201690 -0.446157 2.632265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.436718 2.831895 0.000000 4 C 1.457973 2.439055 1.346811 0.000000 5 C 2.874148 2.525719 1.473793 2.470222 0.000000 6 H 3.441164 3.922620 1.090847 2.130147 2.188122 7 H 2.129228 1.090562 3.922385 3.441997 3.499174 8 C 2.469927 1.473365 2.527611 2.877397 1.487560 9 C 3.675737 2.441999 3.781576 4.220465 2.486547 10 C 4.217069 3.779547 2.441570 3.675250 1.343465 11 H 4.918420 4.219599 3.452292 4.601190 2.141228 12 H 4.875459 4.662105 2.700494 4.042730 2.136554 13 H 4.600335 3.451917 4.220002 4.920121 2.770527 14 H 4.045960 2.703451 4.664709 4.880448 3.486719 15 S 3.417625 3.269565 3.891910 3.736364 3.787638 16 O 3.827380 3.891587 3.424307 3.588051 3.509159 17 O 3.481391 3.510715 4.687889 4.131832 4.766953 18 H 2.184450 3.394695 2.134285 1.088865 3.471710 19 H 1.090164 2.134465 3.393874 2.185098 3.962925 6 7 8 9 10 6 H 0.000000 7 H 5.013070 0.000000 8 C 3.499920 2.188961 0.000000 9 C 4.659455 2.640116 1.343604 0.000000 10 C 2.637238 4.659086 2.485753 2.941639 0.000000 11 H 3.717335 4.925868 2.770886 2.699584 1.080116 12 H 2.435037 5.613671 3.486121 4.021976 1.080398 13 H 4.923936 3.720118 2.140360 1.080048 2.698419 14 H 5.614628 2.441504 2.137291 1.079540 4.021121 15 S 4.590842 3.647275 3.462491 4.077560 4.618032 16 O 3.822732 4.559257 3.754041 4.509391 4.105682 17 O 5.471513 3.600815 4.199791 4.830887 5.782309 18 H 2.493733 4.305515 3.964799 5.307105 4.573445 19 H 4.306690 2.490960 3.471859 4.574085 5.305097 11 12 13 14 15 11 H 0.000000 12 H 1.801130 0.000000 13 H 2.079807 3.721896 0.000000 14 H 3.721700 5.101434 1.799924 0.000000 15 S 5.037564 5.233456 4.693072 4.397183 0.000000 16 O 4.662511 4.462110 4.916099 5.103046 1.407167 17 O 6.228917 6.441998 5.623950 4.908365 1.408345 18 H 5.561178 4.763468 6.003651 5.939303 4.347203 19 H 6.003147 5.935739 5.560925 4.766744 3.883426 16 17 18 19 16 O 0.000000 17 O 2.622283 0.000000 18 H 4.095878 4.568825 0.000000 19 H 4.449882 3.542241 2.459717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3037032 0.7206984 0.7055652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7486112903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000471 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -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) = -0.128018464938E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 0.000205540 -0.000017327 0.000222431 2 6 0.000208811 -0.000006922 0.000230362 3 6 0.000092736 0.000005143 0.000085547 4 6 0.000146182 -0.000000559 0.000140227 5 6 0.000101803 0.000009008 0.000100972 6 1 0.000003461 0.000002461 0.000003265 7 1 0.000022360 -0.000002121 0.000024098 8 6 0.000133276 0.000003548 0.000152182 9 6 0.000096650 0.000004560 0.000115997 10 6 0.000083443 0.000017499 0.000079954 11 1 0.000007766 0.000001553 0.000008238 12 1 0.000005005 0.000002487 0.000004181 13 1 0.000000449 0.000000649 0.000006271 14 1 0.000010747 -0.000000367 0.000012257 15 16 -0.000742645 0.000012754 -0.000766333 16 8 -0.000476459 -0.000071938 -0.000404549 17 8 0.000066858 0.000042073 -0.000048136 18 1 0.000011875 -0.000000097 0.000010904 19 1 0.000022142 -0.000002406 0.000022133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766333 RMS 0.000182092 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 = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015871425 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.51981 # 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 -0.361327 -0.392378 1.938994 2 6 0 0.166046 0.784609 1.549772 3 6 0 1.187127 -1.659576 0.548168 4 6 0 0.161681 -1.651010 1.421236 5 6 0 1.826537 -0.418793 0.075311 6 1 0 1.584677 -2.592341 0.145896 7 1 0 -0.213675 1.731686 1.934638 8 6 0 1.287210 0.865527 0.597308 9 6 0 1.776409 2.062275 0.231583 10 6 0 2.849701 -0.477479 -0.793369 11 1 0 3.360974 0.392513 -1.178533 12 1 0 3.244084 -1.404799 -1.182957 13 1 0 2.596384 2.188174 -0.459990 14 1 0 1.394971 3.000047 0.606416 15 16 0 -1.691573 0.371780 -1.147271 16 8 0 -1.140967 -0.733787 -1.821296 17 8 0 -2.809440 0.637141 -0.333025 18 1 0 -0.309840 -2.569462 1.767294 19 1 0 -1.190566 -0.447007 2.644508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.436780 2.831935 0.000000 4 C 1.458000 2.439012 1.346796 0.000000 5 C 2.874154 2.525756 1.473764 2.470145 0.000000 6 H 3.441216 3.922649 1.090835 2.130144 2.188102 7 H 2.129194 1.090534 3.922397 3.441962 3.499160 8 C 2.469843 1.473345 2.527563 2.877261 1.487560 9 C 3.675662 2.441992 3.781489 4.220321 2.486491 10 C 4.217078 3.779574 2.441563 3.675200 1.343470 11 H 4.918390 4.219592 3.452272 4.601115 2.141224 12 H 4.875506 4.662149 2.700514 4.042727 2.136559 13 H 4.600265 3.451910 4.219902 4.919972 2.770468 14 H 4.045850 2.703395 4.664620 4.880294 3.486659 15 S 3.446523 3.300790 3.909965 3.758119 3.807468 16 O 3.855409 3.921467 3.448401 3.612783 3.535876 17 O 3.495030 3.524228 4.692968 4.140124 4.772213 18 H 2.184451 3.394639 2.134260 1.088872 3.471640 19 H 1.090125 2.134413 3.393875 2.185084 3.962888 6 7 8 9 10 6 H 0.000000 7 H 5.013070 0.000000 8 C 3.499873 2.188912 0.000000 9 C 4.659352 2.640098 1.343606 0.000000 10 C 2.637261 4.659045 2.485764 2.941570 0.000000 11 H 3.717351 4.925782 2.770894 2.699515 1.080110 12 H 2.435105 5.613646 3.486126 4.021889 1.080388 13 H 4.923818 3.720088 2.140377 1.080039 2.698336 14 H 5.614524 2.441445 2.137258 1.079542 4.021048 15 S 4.603489 3.678544 3.487189 4.097060 4.633535 16 O 3.840990 4.587534 3.781996 4.532478 4.128893 17 O 5.474229 3.616396 4.207163 4.835266 5.786205 18 H 2.493721 4.305476 3.964667 5.306961 4.573410 19 H 4.306681 2.490970 3.471764 4.574019 5.305062 11 12 13 14 15 11 H 0.000000 12 H 1.801114 0.000000 13 H 2.079736 3.721781 0.000000 14 H 3.721619 5.101347 1.799931 0.000000 15 S 5.052686 5.245780 4.707251 4.417008 0.000000 16 O 4.684995 4.481786 4.935464 5.125065 1.407037 17 O 6.232875 6.444924 5.625367 4.913547 1.408205 18 H 5.561121 4.763485 6.003502 5.939146 4.365178 19 H 6.003079 5.935737 5.560853 4.766655 3.911395 16 17 18 19 16 O 0.000000 17 O 2.622631 0.000000 18 H 4.115635 4.576204 0.000000 19 H 4.475278 3.558347 2.459675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986905 0.7155939 0.7004142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3493866167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -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) = -0.128906939968E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.70D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195904 -0.000014365 0.000212183 2 6 0.000203053 -0.000003932 0.000223870 3 6 0.000074486 0.000008452 0.000069620 4 6 0.000128886 0.000004398 0.000123844 5 6 0.000091684 0.000011278 0.000092932 6 1 0.000001084 0.000003589 0.000001785 7 1 0.000022723 -0.000002593 0.000023613 8 6 0.000126176 0.000006138 0.000146143 9 6 0.000091806 0.000006846 0.000110971 10 6 0.000078406 0.000018628 0.000076633 11 1 0.000007792 0.000001380 0.000008560 12 1 0.000004308 0.000002777 0.000003822 13 1 -0.000000494 0.000000741 0.000006228 14 1 0.000010657 -0.000000342 0.000011830 15 16 -0.000693774 -0.000001147 -0.000711124 16 8 -0.000451291 -0.000076386 -0.000377848 17 8 0.000076842 0.000036262 -0.000053278 18 1 0.000009916 0.000000549 0.000009140 19 1 0.000021835 -0.000002274 0.000021077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711124 RMS 0.000170503 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 = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017158777 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 11.82297 # 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 -0.352117 -0.392671 1.949126 2 6 0 0.175632 0.784383 1.560770 3 6 0 1.190540 -1.659082 0.551056 4 6 0 0.167477 -1.650899 1.426896 5 6 0 1.830768 -0.418222 0.079593 6 1 0 1.585677 -2.591531 0.145714 7 1 0 -0.201724 1.731177 1.948569 8 6 0 1.293214 0.865790 0.604175 9 6 0 1.780749 2.062733 0.236864 10 6 0 2.853413 -0.476556 -0.789727 11 1 0 3.365548 0.393519 -1.173542 12 1 0 3.246635 -1.403635 -1.181032 13 1 0 2.597883 2.189026 -0.457977 14 1 0 1.400613 3.000294 0.613551 15 16 0 -1.702417 0.371236 -1.160775 16 8 0 -1.156827 -0.736690 -1.834764 17 8 0 -2.809401 0.639223 -0.332862 18 1 0 -0.304545 -2.569420 1.772111 19 1 0 -1.179160 -0.447718 2.657121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.436840 2.831975 0.000000 4 C 1.458026 2.438972 1.346782 0.000000 5 C 2.874159 2.525790 1.473738 2.470072 0.000000 6 H 3.441268 3.922678 1.090823 2.130142 2.188084 7 H 2.129166 1.090507 3.922410 3.441932 3.499144 8 C 2.469763 1.473327 2.527517 2.877130 1.487561 9 C 3.675590 2.441988 3.781398 4.220176 2.486438 10 C 4.217081 3.779592 2.441560 3.675153 1.343475 11 H 4.918351 4.219573 3.452255 4.601041 2.141220 12 H 4.875547 4.662184 2.700538 4.042727 2.136562 13 H 4.600196 3.451907 4.219798 4.919822 2.770413 14 H 4.045743 2.703344 4.664529 4.880139 3.486602 15 S 3.475392 3.332352 3.927055 3.779098 3.826899 16 O 3.883778 3.952058 3.471754 3.637030 3.562571 17 O 3.508634 3.537985 4.697132 4.147675 4.776974 18 H 2.184453 3.394588 2.134238 1.088880 3.471575 19 H 1.090086 2.134366 3.393876 2.185070 3.962851 6 7 8 9 10 6 H 0.000000 7 H 5.013072 0.000000 8 C 3.499827 2.188865 0.000000 9 C 4.659242 2.640087 1.343607 0.000000 10 C 2.637295 4.658992 2.485775 2.941510 0.000000 11 H 3.717378 4.925681 2.770900 2.699464 1.080105 12 H 2.435186 5.613611 3.486131 4.021810 1.080379 13 H 4.923690 3.720065 2.140393 1.080029 2.698273 14 H 5.614413 2.441396 2.137225 1.079545 4.020983 15 S 4.614809 3.710734 3.511900 4.116675 4.648873 16 O 3.857986 4.616947 3.810390 4.556070 4.152325 17 O 5.475720 3.632805 4.214359 4.839468 5.789746 18 H 2.493711 4.305444 3.964540 5.306814 4.573379 19 H 4.306672 2.490987 3.471675 4.573956 5.305020 11 12 13 14 15 11 H 0.000000 12 H 1.801100 0.000000 13 H 2.079708 3.721680 0.000000 14 H 3.721551 5.101266 1.799939 0.000000 15 S 5.068031 5.257728 4.721320 4.437227 0.000000 16 O 4.708128 4.501407 4.955119 5.147796 1.406922 17 O 6.236755 6.447344 5.626390 4.918798 1.408074 18 H 5.561067 4.763506 6.003348 5.938986 4.382161 19 H 6.003002 5.935728 5.560784 4.766572 3.939647 16 17 18 19 16 O 0.000000 17 O 2.622947 0.000000 18 H 4.134590 4.582642 0.000000 19 H 4.501227 3.574790 2.459637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937855 0.7105916 0.6953278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9565016372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129740393219E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.14D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185857 -0.000011906 0.000200892 2 6 0.000196151 -0.000001386 0.000215838 3 6 0.000058493 0.000011457 0.000055673 4 6 0.000112947 0.000009018 0.000108744 5 6 0.000082430 0.000013164 0.000085452 6 1 -0.000000998 0.000004800 0.000000660 7 1 0.000022893 -0.000003183 0.000022820 8 6 0.000119039 0.000008343 0.000139756 9 6 0.000087206 0.000008873 0.000106051 10 6 0.000073770 0.000019568 0.000073376 11 1 0.000007705 0.000001108 0.000008823 12 1 0.000003705 0.000003071 0.000003529 13 1 -0.000001312 0.000000824 0.000006267 14 1 0.000010530 -0.000000354 0.000011351 15 16 -0.000644013 -0.000014780 -0.000655117 16 8 -0.000428754 -0.000079055 -0.000353577 17 8 0.000084758 0.000031403 -0.000057924 18 1 0.000008167 0.000001234 0.000007555 19 1 0.000021426 -0.000002198 0.000019831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655117 RMS 0.000159103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018495561 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.12613 # 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 -0.342842 -0.392825 1.959370 2 6 0 0.185478 0.784276 1.572078 3 6 0 1.193433 -1.658412 0.553446 4 6 0 0.172875 -1.650612 1.432188 5 6 0 1.834852 -0.417515 0.083778 6 1 0 1.585792 -2.590512 0.144648 7 1 0 -0.189181 1.730765 1.963155 8 6 0 1.299282 0.866183 0.611154 9 6 0 1.785149 2.063319 0.242260 10 6 0 2.857137 -0.475528 -0.785993 11 1 0 3.370436 0.394595 -1.168124 12 1 0 3.249045 -1.402361 -1.179173 13 1 0 2.599275 2.190011 -0.456015 14 1 0 1.406465 3.000664 0.620953 15 16 0 -1.713062 0.370418 -1.174106 16 8 0 -1.172912 -0.739924 -1.848291 17 8 0 -2.809055 0.641284 -0.332824 18 1 0 -0.299895 -2.569172 1.776300 19 1 0 -1.167520 -0.448297 2.670030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347102 0.000000 3 C 2.436899 2.832014 0.000000 4 C 1.458051 2.438935 1.346769 0.000000 5 C 2.874162 2.525821 1.473713 2.470001 0.000000 6 H 3.441319 3.922706 1.090812 2.130143 2.188070 7 H 2.129145 1.090483 3.922425 3.441906 3.499124 8 C 2.469689 1.473311 2.527472 2.877004 1.487562 9 C 3.675521 2.441989 3.781302 4.220028 2.486387 10 C 4.217075 3.779598 2.441561 3.675107 1.343478 11 H 4.918301 4.219539 3.452243 4.600966 2.141215 12 H 4.875579 4.662210 2.700568 4.042729 2.136564 13 H 4.600128 3.451908 4.219688 4.919666 2.770363 14 H 4.045640 2.703299 4.664432 4.879981 3.486548 15 S 3.504100 3.364113 3.943133 3.799222 3.845881 16 O 3.912515 3.983381 3.494503 3.660880 3.589357 17 O 3.522179 3.551947 4.700425 4.154512 4.781264 18 H 2.184456 3.394540 2.134217 1.088888 3.471513 19 H 1.090049 2.134324 3.393877 2.185056 3.962812 6 7 8 9 10 6 H 0.000000 7 H 5.013076 0.000000 8 C 3.499779 2.188819 0.000000 9 C 4.659121 2.640085 1.343607 0.000000 10 C 2.637340 4.658926 2.485783 2.941463 0.000000 11 H 3.717416 4.925558 2.770903 2.699437 1.080100 12 H 2.435284 5.613563 3.486135 4.021741 1.080371 13 H 4.923550 3.720050 2.140409 1.080019 2.698236 14 H 5.614291 2.441359 2.137192 1.079549 4.020927 15 S 4.624787 3.743683 3.536546 4.136361 4.664008 16 O 3.873877 4.647489 3.839296 4.580251 4.176084 17 O 5.476054 3.649963 4.221388 4.843513 5.792958 18 H 2.493704 4.305419 3.964417 5.306661 4.573350 19 H 4.306665 2.491010 3.471591 4.573897 5.304969 11 12 13 14 15 11 H 0.000000 12 H 1.801086 0.000000 13 H 2.079737 3.721599 0.000000 14 H 3.721501 5.101194 1.799948 0.000000 15 S 5.083559 5.269276 4.735274 4.457789 0.000000 16 O 4.731995 4.521089 4.975173 5.171301 1.406821 17 O 6.240569 6.449292 5.627057 4.924122 1.407951 18 H 5.561014 4.763532 6.003186 5.938818 4.398082 19 H 6.002910 5.935709 5.560717 4.766493 3.968034 16 17 18 19 16 O 0.000000 17 O 2.623231 0.000000 18 H 4.152826 4.588172 0.000000 19 H 4.527725 3.591512 2.459601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2890035 0.7056879 0.6903081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5698666138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 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) = -0.130520277761E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175373 -0.000009882 0.000188612 2 6 0.000188162 0.000000742 0.000206404 3 6 0.000044616 0.000014171 0.000043507 4 6 0.000098235 0.000013288 0.000094782 5 6 0.000073992 0.000014688 0.000078453 6 1 -0.000002790 0.000006056 -0.000000151 7 1 0.000022865 -0.000003864 0.000021753 8 6 0.000111891 0.000010178 0.000133029 9 6 0.000082835 0.000010655 0.000101211 10 6 0.000069479 0.000020321 0.000070146 11 1 0.000007513 0.000000750 0.000009027 12 1 0.000003189 0.000003363 0.000003289 13 1 -0.000001993 0.000000901 0.000006369 14 1 0.000010369 -0.000000397 0.000010827 15 16 -0.000593318 -0.000028071 -0.000598804 16 8 -0.000408488 -0.000080002 -0.000331021 17 8 0.000090558 0.000027326 -0.000061984 18 1 0.000006612 0.000001946 0.000006131 19 1 0.000020898 -0.000002168 0.000018421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598804 RMS 0.000147865 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 = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019888827 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.42930 # 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 -0.333534 -0.392841 1.969677 2 6 0 0.195552 0.784285 1.583642 3 6 0 1.195831 -1.657559 0.555362 4 6 0 0.177878 -1.650145 1.437107 5 6 0 1.838803 -0.416670 0.087871 6 1 0 1.585078 -2.589275 0.142757 7 1 0 -0.176100 1.730442 1.978315 8 6 0 1.305414 0.866708 0.618233 9 6 0 1.789621 2.064034 0.247782 10 6 0 2.860886 -0.474396 -0.782160 11 1 0 3.375641 0.395740 -1.162286 12 1 0 3.251338 -1.400975 -1.177358 13 1 0 2.600600 2.191134 -0.454057 14 1 0 1.412529 3.001157 0.628622 15 16 0 -1.723461 0.369308 -1.187197 16 8 0 -1.189305 -0.743485 -1.861933 17 8 0 -2.808417 0.643344 -0.332927 18 1 0 -0.295878 -2.568713 1.779864 19 1 0 -1.155697 -0.448749 2.683154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.436956 2.832053 0.000000 4 C 1.458076 2.438901 1.346758 0.000000 5 C 2.874162 2.525847 1.473691 2.469933 0.000000 6 H 3.441370 3.922734 1.090802 2.130145 2.188058 7 H 2.129130 1.090460 3.922441 3.441885 3.499100 8 C 2.469619 1.473297 2.527427 2.876880 1.487564 9 C 3.675452 2.441994 3.781197 4.219874 2.486340 10 C 4.217058 3.779591 2.441567 3.675060 1.343480 11 H 4.918235 4.219486 3.452235 4.600889 2.141209 12 H 4.875599 4.662222 2.700604 4.042730 2.136567 13 H 4.600060 3.451912 4.219566 4.919502 2.770318 14 H 4.045539 2.703260 4.664328 4.879817 3.486497 15 S 3.532510 3.395934 3.958152 3.818410 3.864360 16 O 3.941641 4.015458 3.516778 3.684412 3.616349 17 O 3.535635 3.566081 4.702895 4.160658 4.785118 18 H 2.184460 3.394496 2.134199 1.088896 3.471454 19 H 1.090013 2.134286 3.393878 2.185042 3.962771 6 7 8 9 10 6 H 0.000000 7 H 5.013080 0.000000 8 C 3.499729 2.188776 0.000000 9 C 4.658986 2.640092 1.343607 0.000000 10 C 2.637399 4.658842 2.485790 2.941431 0.000000 11 H 3.717468 4.925411 2.770903 2.699437 1.080095 12 H 2.435402 5.613499 3.486138 4.021683 1.080363 13 H 4.923391 3.720044 2.140424 1.080009 2.698230 14 H 5.614157 2.441337 2.137160 1.079553 4.020884 15 S 4.633402 3.777232 3.561049 4.156081 4.678902 16 O 3.888820 4.679146 3.868795 4.605113 4.200281 17 O 5.475299 3.667795 4.228263 4.847426 5.795873 18 H 2.493699 4.305400 3.964296 5.306499 4.573324 19 H 4.306660 2.491041 3.471512 4.573841 5.304904 11 12 13 14 15 11 H 0.000000 12 H 1.801073 0.000000 13 H 2.079836 3.721542 0.000000 14 H 3.721473 5.101132 1.799957 0.000000 15 S 5.099231 5.280400 4.749110 4.478644 0.000000 16 O 4.756687 4.540952 4.995746 5.195647 1.406733 17 O 6.244336 6.450809 5.627415 4.929528 1.407837 18 H 5.560961 4.763561 6.003010 5.938641 4.412869 19 H 6.002800 5.935676 5.560652 4.766418 3.996398 16 17 18 19 16 O 0.000000 17 O 2.623486 0.000000 18 H 4.170414 4.592826 0.000000 19 H 4.554758 3.608448 2.459567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2843610 0.7008785 0.6853568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1893862380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 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) = -0.131247799628E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164493 -0.000008226 0.000175467 2 6 0.000179210 0.000002475 0.000195784 3 6 0.000032708 0.000016614 0.000032924 4 6 0.000084652 0.000017199 0.000081862 5 6 0.000066317 0.000015874 0.000071893 6 1 -0.000004298 0.000007322 -0.000000694 7 1 0.000022647 -0.000004611 0.000020457 8 6 0.000104776 0.000011649 0.000126013 9 6 0.000078695 0.000012206 0.000096448 10 6 0.000065487 0.000020894 0.000066914 11 1 0.000007223 0.000000316 0.000009172 12 1 0.000002754 0.000003647 0.000003095 13 1 -0.000002531 0.000000973 0.000006504 14 1 0.000010173 -0.000000465 0.000010266 15 16 -0.000541859 -0.000041019 -0.000542908 16 8 -0.000390193 -0.000079229 -0.000309548 17 8 0.000094267 0.000023875 -0.000065375 18 1 0.000005233 0.000002677 0.000004848 19 1 0.000020245 -0.000002173 0.000016878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542908 RMS 0.000136815 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 = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021353157 at pt 143 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 12.73246 # 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 -0.324223 -0.392722 1.979994 2 6 0 0.205821 0.784410 1.595413 3 6 0 1.197760 -1.656517 0.556823 4 6 0 0.182488 -1.649493 1.441642 5 6 0 1.842635 -0.415683 0.091877 6 1 0 1.583588 -2.587809 0.140097 7 1 0 -0.162534 1.730204 1.993970 8 6 0 1.311610 0.867366 0.625404 9 6 0 1.794183 2.064883 0.253445 10 6 0 2.864675 -0.473155 -0.778224 11 1 0 3.381168 0.396954 -1.156036 12 1 0 3.253543 -1.399474 -1.175570 13 1 0 2.601901 2.192398 -0.452056 14 1 0 1.418810 3.001774 0.636561 15 16 0 -1.733567 0.367891 -1.199984 16 8 0 -1.206091 -0.747369 -1.875743 17 8 0 -2.807507 0.645416 -0.333187 18 1 0 -0.292489 -2.568037 1.782800 19 1 0 -1.143749 -0.449077 2.696411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.437012 2.832091 0.000000 4 C 1.458099 2.438868 1.346748 0.000000 5 C 2.874159 2.525867 1.473671 2.469867 0.000000 6 H 3.441420 3.922761 1.090793 2.130149 2.188050 7 H 2.129121 1.090440 3.922457 3.441869 3.499071 8 C 2.469552 1.473285 2.527380 2.876759 1.487567 9 C 3.675383 2.442004 3.781081 4.219712 2.486294 10 C 4.217026 3.779567 2.441577 3.675010 1.343482 11 H 4.918150 4.219410 3.452230 4.600807 2.141203 12 H 4.875607 4.662221 2.700648 4.042732 2.136568 13 H 4.599991 3.451921 4.219431 4.919327 2.770277 14 H 4.045440 2.703228 4.664214 4.879645 3.486448 15 S 3.560483 3.427676 3.972062 3.836573 3.882283 16 O 3.971168 4.048305 3.538704 3.707697 3.643663 17 O 3.548976 3.580358 4.704590 4.166136 4.788573 18 H 2.184465 3.394455 2.134182 1.088905 3.471398 19 H 1.089978 2.134251 3.393879 2.185029 3.962727 6 7 8 9 10 6 H 0.000000 7 H 5.013086 0.000000 8 C 3.499676 2.188736 0.000000 9 C 4.658835 2.640110 1.343606 0.000000 10 C 2.637473 4.658739 2.485795 2.941416 0.000000 11 H 3.717535 4.925233 2.770900 2.699471 1.080090 12 H 2.435543 5.613417 3.486140 4.021639 1.080356 13 H 4.923210 3.720049 2.140439 1.079999 2.698260 14 H 5.614007 2.441331 2.137128 1.079559 4.020854 15 S 4.640636 3.811219 3.585334 4.175794 4.693514 16 O 3.902965 4.711907 3.898964 4.630750 4.225030 17 O 5.473523 3.686232 4.235006 4.851244 5.798526 18 H 2.493698 4.305387 3.964176 5.306324 4.573298 19 H 4.306656 2.491079 3.471438 4.573787 5.304822 11 12 13 14 15 11 H 0.000000 12 H 1.801061 0.000000 13 H 2.080016 3.721512 0.000000 14 H 3.721470 5.101082 1.799966 0.000000 15 S 5.115006 5.291072 4.762825 4.499746 0.000000 16 O 4.782300 4.561120 5.016963 5.220905 1.406659 17 O 6.248080 6.451938 5.627519 4.935036 1.407730 18 H 5.560906 4.763595 6.002817 5.938451 4.426441 19 H 6.002666 5.935627 5.560587 4.766347 4.024577 16 17 18 19 16 O 0.000000 17 O 2.623712 0.000000 18 H 4.187414 4.596628 0.000000 19 H 4.582299 3.625530 2.459536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798753 0.6961592 0.6804759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8149968818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000449 0.000071 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 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) = -0.131924173087E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000153315 -0.000006877 0.000161651 2 6 0.000169459 0.000003837 0.000184241 3 6 0.000022627 0.000018799 0.000023742 4 6 0.000072108 0.000020746 0.000069914 5 6 0.000059360 0.000016737 0.000065730 6 1 -0.000005536 0.000008572 -0.000001012 7 1 0.000022255 -0.000005406 0.000018977 8 6 0.000097744 0.000012775 0.000118778 9 6 0.000074792 0.000013545 0.000091770 10 6 0.000061755 0.000021295 0.000063674 11 1 0.000006842 -0.000000182 0.000009263 12 1 0.000002387 0.000003919 0.000002934 13 1 -0.000002925 0.000001044 0.000006657 14 1 0.000009949 -0.000000558 0.000009679 15 16 -0.000489979 -0.000053704 -0.000488341 16 8 -0.000373594 -0.000076694 -0.000288602 17 8 0.000095951 0.000020936 -0.000067992 18 1 0.000004023 0.000003419 0.000003694 19 1 0.000019468 -0.000002204 0.000015241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489979 RMS 0.000126025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022909099 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.03562 # 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 -0.314947 -0.392467 1.990264 2 6 0 0.216256 0.784649 1.607340 3 6 0 1.199244 -1.655277 0.557844 4 6 0 0.186701 -1.648652 1.445774 5 6 0 1.846365 -0.414550 0.095803 6 1 0 1.581376 -2.586104 0.136719 7 1 0 -0.148537 1.730046 2.010044 8 6 0 1.317870 0.868159 0.632655 9 6 0 1.798856 2.065867 0.259263 10 6 0 2.868521 -0.471803 -0.774177 11 1 0 3.387021 0.398237 -1.149379 12 1 0 3.255684 -1.397852 -1.173791 13 1 0 2.603224 2.193810 -0.449962 14 1 0 1.425318 3.002518 0.644774 15 16 0 -1.743333 0.366152 -1.212403 16 8 0 -1.223351 -0.751580 -1.889757 17 8 0 -2.806344 0.647514 -0.333617 18 1 0 -0.289726 -2.567135 1.785099 19 1 0 -1.131737 -0.449285 2.709712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347000 0.000000 3 C 2.437066 2.832127 0.000000 4 C 1.458123 2.438837 1.346739 0.000000 5 C 2.874151 2.525882 1.473652 2.469801 0.000000 6 H 3.441470 3.922786 1.090784 2.130155 2.188045 7 H 2.129118 1.090422 3.922475 3.441858 3.499035 8 C 2.469488 1.473275 2.527331 2.876638 1.487569 9 C 3.675314 2.442018 3.780952 4.219538 2.486251 10 C 4.216977 3.779524 2.441593 3.674958 1.343482 11 H 4.918042 4.219308 3.452231 4.600719 2.141195 12 H 4.875598 4.662202 2.700699 4.042732 2.136570 13 H 4.599919 3.451933 4.219278 4.919138 2.770242 14 H 4.045341 2.703203 4.664088 4.879462 3.486402 15 S 3.587878 3.459202 3.984810 3.853618 3.899594 16 O 4.001091 4.081930 3.560391 3.730785 3.671402 17 O 3.562168 3.594750 4.705559 4.170963 4.791669 18 H 2.184471 3.394417 2.134167 1.088914 3.471344 19 H 1.089945 2.134221 3.393880 2.185017 3.962679 6 7 8 9 10 6 H 0.000000 7 H 5.013093 0.000000 8 C 3.499618 2.188698 0.000000 9 C 4.658664 2.640142 1.343604 0.000000 10 C 2.637564 4.658612 2.485798 2.941420 0.000000 11 H 3.717619 4.925021 2.770894 2.699543 1.080087 12 H 2.435711 5.613312 3.486141 4.021610 1.080349 13 H 4.923002 3.720066 2.140454 1.079990 2.698331 14 H 5.613837 2.441345 2.137095 1.079566 4.020841 15 S 4.646465 3.845484 3.609324 4.195466 4.707803 16 O 3.916450 4.745750 3.929876 4.657255 4.250436 17 O 5.470794 3.705207 4.241640 4.855007 5.800953 18 H 2.493700 4.305380 3.964056 5.306134 4.573274 19 H 4.306654 2.491124 3.471369 4.573736 5.304720 11 12 13 14 15 11 H 0.000000 12 H 1.801050 0.000000 13 H 2.080290 3.721515 0.000000 14 H 3.721497 5.101046 1.799976 0.000000 15 S 5.130841 5.301262 4.776423 4.521049 0.000000 16 O 4.808925 4.581706 5.038949 5.247146 1.406596 17 O 6.251830 6.452721 5.627432 4.940673 1.407630 18 H 5.560850 4.763632 6.002604 5.938244 4.438712 19 H 6.002503 5.935558 5.560524 4.766282 4.052404 16 17 18 19 16 O 0.000000 17 O 2.623910 0.000000 18 H 4.203863 4.599597 0.000000 19 H 4.610303 3.642682 2.459508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755651 0.6915265 0.6756682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4467171127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000446 0.000084 0.000501 Rot= 1.000000 -0.000055 -0.000023 0.000008 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) = -0.132550806745E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 0.000141977 -0.000005772 0.000147389 2 6 0.000159082 0.000004838 0.000172066 3 6 0.000014225 0.000020743 0.000015783 4 6 0.000060552 0.000023932 0.000058921 5 6 0.000053069 0.000017293 0.000059934 6 1 -0.000006521 0.000009782 -0.000001146 7 1 0.000021714 -0.000006228 0.000017368 8 6 0.000090886 0.000013567 0.000111427 9 6 0.000071120 0.000014673 0.000087185 10 6 0.000058249 0.000021537 0.000060425 11 1 0.000006386 -0.000000740 0.000009313 12 1 0.000002075 0.000004180 0.000002795 13 1 -0.000003181 0.000001114 0.000006799 14 1 0.000009710 -0.000000670 0.000009081 15 16 -0.000438211 -0.000066227 -0.000436106 16 8 -0.000358448 -0.000072312 -0.000267680 17 8 0.000095775 0.000018372 -0.000069762 18 1 0.000002965 0.000004169 0.000002654 19 1 0.000018576 -0.000002251 0.000013556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438211 RMS 0.000115596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024606572 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 13.33878 # 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 -0.305743 -0.392074 2.000429 2 6 0 0.226823 0.784999 1.619371 3 6 0 1.200303 -1.653832 0.558436 4 6 0 0.190511 -1.647614 1.449484 5 6 0 1.850007 -0.413266 0.099649 6 1 0 1.578492 -2.584146 0.132665 7 1 0 -0.134160 1.729962 2.026462 8 6 0 1.324199 0.869090 0.639979 9 6 0 1.803661 2.066989 0.265254 10 6 0 2.872438 -0.470338 -0.770017 11 1 0 3.393207 0.399589 -1.142319 12 1 0 3.257788 -1.396107 -1.172009 13 1 0 2.604620 2.195374 -0.447725 14 1 0 1.432067 3.003389 0.653268 15 16 0 -1.752711 0.364074 -1.224397 16 8 0 -1.241158 -0.756118 -1.903997 17 8 0 -2.804954 0.649649 -0.334231 18 1 0 -0.287592 -2.565999 1.786742 19 1 0 -1.119724 -0.449375 2.722966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.437119 2.832162 0.000000 4 C 1.458145 2.438808 1.346732 0.000000 5 C 2.874138 2.525890 1.473636 2.469736 0.000000 6 H 3.441520 3.922811 1.090776 2.130163 2.188043 7 H 2.129121 1.090407 3.922493 3.441851 3.498993 8 C 2.469427 1.473267 2.527278 2.876517 1.487571 9 C 3.675242 2.442038 3.780807 4.219352 2.486210 10 C 4.216910 3.779461 2.441614 3.674901 1.343482 11 H 4.917908 4.219177 3.452235 4.600624 2.141188 12 H 4.875572 4.662164 2.700761 4.042731 2.136572 13 H 4.599843 3.451950 4.219106 4.918931 2.770210 14 H 4.045243 2.703187 4.663948 4.879267 3.486359 15 S 3.614551 3.490379 3.996340 3.869450 3.916239 16 O 4.031386 4.116324 3.581927 3.753702 3.699654 17 O 3.575175 3.609231 4.705844 4.175149 4.794445 18 H 2.184478 3.394382 2.134155 1.088925 3.471292 19 H 1.089912 2.134196 3.393882 2.185005 3.962625 6 7 8 9 10 6 H 0.000000 7 H 5.013100 0.000000 8 C 3.499554 2.188663 0.000000 9 C 4.658470 2.640187 1.343601 0.000000 10 C 2.637673 4.658460 2.485800 2.941445 0.000000 11 H 3.717721 4.924772 2.770886 2.699656 1.080084 12 H 2.435908 5.613184 3.486142 4.021597 1.080343 13 H 4.922764 3.720097 2.140469 1.079980 2.698448 14 H 5.613645 2.441381 2.137064 1.079574 4.020844 15 S 4.650863 3.879876 3.632948 4.215063 4.721727 16 O 3.929390 4.780643 3.961587 4.684710 4.276594 17 O 5.467176 3.724660 4.248193 4.858762 5.803194 18 H 2.493706 4.305380 3.963934 5.305925 4.573249 19 H 4.306655 2.491178 3.471303 4.573687 5.304595 11 12 13 14 15 11 H 0.000000 12 H 1.801039 0.000000 13 H 2.080667 3.721552 0.000000 14 H 3.721555 5.101025 1.799987 0.000000 15 S 5.146695 5.310940 4.789907 4.542512 0.000000 16 O 4.836646 4.602815 5.061821 5.274431 1.406546 17 O 6.255616 6.453203 5.627223 4.946473 1.407538 18 H 5.560790 4.763673 6.002367 5.938019 4.449591 19 H 6.002309 5.935465 5.560460 4.766221 4.079711 16 17 18 19 16 O 0.000000 17 O 2.624081 0.000000 18 H 4.219777 4.601742 0.000000 19 H 4.638709 3.659823 2.459483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2714499 0.6869779 0.6709370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0846807922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000059 -0.000022 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) = -0.133129414189E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-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 0.000130644 -0.000004847 0.000132935 2 6 0.000148303 0.000005487 0.000159560 3 6 0.000007343 0.000022461 0.000008892 4 6 0.000049935 0.000026756 0.000048838 5 6 0.000047410 0.000017563 0.000054496 6 1 -0.000007269 0.000010931 -0.000001133 7 1 0.000021039 -0.000007073 0.000015673 8 6 0.000084242 0.000014045 0.000104044 9 6 0.000067714 0.000015609 0.000082740 10 6 0.000054941 0.000021628 0.000057177 11 1 0.000005851 -0.000001349 0.000009318 12 1 0.000001820 0.000004425 0.000002679 13 1 -0.000003298 0.000001184 0.000006926 14 1 0.000009447 -0.000000803 0.000008473 15 16 -0.000387196 -0.000078754 -0.000387139 16 8 -0.000344519 -0.000066019 -0.000246414 17 8 0.000093952 0.000016138 -0.000070648 18 1 0.000002059 0.000004926 0.000001723 19 1 0.000017582 -0.000002309 0.000011863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387196 RMS 0.000105646 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026530243 at pt 286 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.64193 # 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 -0.296652 -0.391543 2.010426 2 6 0 0.237489 0.785461 1.631455 3 6 0 1.200960 -1.652172 0.558607 4 6 0 0.193910 -1.646372 1.452746 5 6 0 1.853573 -0.411827 0.103418 6 1 0 1.574984 -2.581924 0.127976 7 1 0 -0.119457 1.729948 2.043149 8 6 0 1.330598 0.870161 0.647364 9 6 0 1.808625 2.068252 0.271437 10 6 0 2.876442 -0.468756 -0.765741 11 1 0 3.399732 0.401009 -1.134863 12 1 0 3.259877 -1.394234 -1.170213 13 1 0 2.606142 2.197094 -0.445294 14 1 0 1.439074 3.004388 0.662054 15 16 0 -1.761655 0.361645 -1.235910 16 8 0 -1.259574 -0.760986 -1.918464 17 8 0 -2.803361 0.651828 -0.335039 18 1 0 -0.286094 -2.564620 1.787706 19 1 0 -1.107782 -0.449349 2.736075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.437171 2.832197 0.000000 4 C 1.458168 2.438781 1.346725 0.000000 5 C 2.874119 2.525891 1.473621 2.469670 0.000000 6 H 3.441571 3.922834 1.090769 2.130174 2.188044 7 H 2.129130 1.090393 3.922512 3.441848 3.498944 8 C 2.469368 1.473260 2.527222 2.876394 1.487574 9 C 3.675169 2.442062 3.780646 4.219150 2.486171 10 C 4.216822 3.779376 2.441641 3.674839 1.343480 11 H 4.917746 4.219016 3.452244 4.600520 2.141179 12 H 4.875525 4.662107 2.700832 4.042727 2.136574 13 H 4.599763 3.451972 4.218911 4.918705 2.770183 14 H 4.045145 2.703179 4.663792 4.879057 3.486318 15 S 3.640360 3.521077 4.006599 3.883972 3.932167 16 O 4.062005 4.151460 3.603376 3.776451 3.728485 17 O 3.587955 3.623772 4.705486 4.178700 4.796941 18 H 2.184486 3.394348 2.134145 1.088936 3.471242 19 H 1.089881 2.134174 3.393883 2.184995 3.962565 6 7 8 9 10 6 H 0.000000 7 H 5.013109 0.000000 8 C 3.499483 2.188631 0.000000 9 C 4.658251 2.640248 1.343597 0.000000 10 C 2.637802 4.658280 2.485799 2.941493 0.000000 11 H 3.717843 4.924482 2.770875 2.699815 1.080081 12 H 2.436138 5.613029 3.486142 4.021603 1.080337 13 H 4.922493 3.720143 2.140482 1.079971 2.698612 14 H 5.613430 2.441441 2.137032 1.079584 4.020865 15 S 4.653809 3.914243 3.656138 4.234560 4.735248 16 O 3.941884 4.816534 3.994134 4.713183 4.303579 17 O 5.462732 3.744524 4.254692 4.862559 5.805288 18 H 2.493715 4.305385 3.963811 5.305697 4.573223 19 H 4.306657 2.491239 3.471242 4.573640 5.304445 11 12 13 14 15 11 H 0.000000 12 H 1.801029 0.000000 13 H 2.081156 3.721627 0.000000 14 H 3.721649 5.101019 1.799998 0.000000 15 S 5.162526 5.320076 4.803290 4.564102 0.000000 16 O 4.865530 4.624534 5.085688 5.302812 1.406508 17 O 6.259471 6.453428 5.626964 4.952472 1.407453 18 H 5.560726 4.763717 6.002103 5.937773 4.458986 19 H 6.002079 5.935347 5.560396 4.766166 4.106327 16 17 18 19 16 O 0.000000 17 O 2.624225 0.000000 18 H 4.235145 4.603066 0.000000 19 H 4.667429 3.676863 2.459461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2675506 0.6825121 0.6662864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7291427945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000439 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 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) = -0.133662050343E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-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 0.000119480 -0.000004056 0.000118535 2 6 0.000137287 0.000005797 0.000146996 3 6 0.000001848 0.000023964 0.000002924 4 6 0.000040240 0.000029224 0.000039689 5 6 0.000042335 0.000017566 0.000049401 6 1 -0.000007807 0.000012005 -0.000001021 7 1 0.000020257 -0.000007919 0.000013938 8 6 0.000077904 0.000014221 0.000096736 9 6 0.000064560 0.000016352 0.000078455 10 6 0.000051812 0.000021586 0.000053946 11 1 0.000005255 -0.000002008 0.000009296 12 1 0.000001604 0.000004657 0.000002574 13 1 -0.000003287 0.000001258 0.000007005 14 1 0.000009185 -0.000000953 0.000007881 15 16 -0.000337675 -0.000091375 -0.000342305 16 8 -0.000331551 -0.000057777 -0.000224505 17 8 0.000090755 0.000014140 -0.000070638 18 1 0.000001293 0.000005689 0.000000886 19 1 0.000016505 -0.000002369 0.000010206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342305 RMS 0.000096298 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 = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028836183 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 13.94508 # 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 -0.287717 -0.390873 2.020192 2 6 0 0.248222 0.786034 1.643542 3 6 0 1.201230 -1.650291 0.558360 4 6 0 0.196885 -1.644921 1.455529 5 6 0 1.857079 -0.410229 0.107108 6 1 0 1.570898 -2.579426 0.122683 7 1 0 -0.104482 1.729998 2.060032 8 6 0 1.337072 0.871373 0.654802 9 6 0 1.813775 2.069657 0.277830 10 6 0 2.880544 -0.467057 -0.761349 11 1 0 3.406600 0.402496 -1.127017 12 1 0 3.261970 -1.392229 -1.168396 13 1 0 2.607848 2.198973 -0.442616 14 1 0 1.446359 3.005515 0.671145 15 16 0 -1.770129 0.358851 -1.246897 16 8 0 -1.278640 -0.766183 -1.933139 17 8 0 -2.801589 0.654058 -0.336047 18 1 0 -0.285243 -2.562988 1.787962 19 1 0 -1.095983 -0.449208 2.748944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.437222 2.832230 0.000000 4 C 1.458191 2.438755 1.346718 0.000000 5 C 2.874094 2.525885 1.473608 2.469604 0.000000 6 H 3.441621 3.922857 1.090761 2.130186 2.188048 7 H 2.129145 1.090382 3.922532 3.441849 3.498886 8 C 2.469310 1.473256 2.527162 2.876269 1.487576 9 C 3.675092 2.442092 3.780465 4.218933 2.486132 10 C 4.216712 3.779267 2.441674 3.674771 1.343476 11 H 4.917555 4.218822 3.452258 4.600406 2.141169 12 H 4.875458 4.662028 2.700913 4.042720 2.136576 13 H 4.599677 3.451998 4.218692 4.918457 2.770160 14 H 4.045047 2.703181 4.663619 4.878832 3.486279 15 S 3.665174 3.551177 4.015542 3.897096 3.947334 16 O 4.092874 4.187282 3.624772 3.799004 3.757931 17 O 3.600457 3.638342 4.704525 4.181614 4.799196 18 H 2.184495 3.394317 2.134137 1.088947 3.471194 19 H 1.089851 2.134156 3.393884 2.184985 3.962498 6 7 8 9 10 6 H 0.000000 7 H 5.013118 0.000000 8 C 3.499406 2.188603 0.000000 9 C 4.658007 2.640326 1.343591 0.000000 10 C 2.637951 4.658071 2.485797 2.941565 0.000000 11 H 3.717985 4.924149 2.770862 2.700021 1.080079 12 H 2.436400 5.612847 3.486142 4.021628 1.080332 13 H 4.922187 3.720204 2.140496 1.079962 2.698827 14 H 5.613189 2.441527 2.137001 1.079594 4.020906 15 S 4.655286 3.948443 3.678836 4.253941 4.748330 16 O 3.954001 4.853348 4.027528 4.742721 4.331441 17 O 5.457518 3.764735 4.261164 4.866451 5.807273 18 H 2.493730 4.305395 3.963684 5.305447 4.573196 19 H 4.306662 2.491308 3.471184 4.573595 5.304267 11 12 13 14 15 11 H 0.000000 12 H 1.801019 0.000000 13 H 2.081763 3.721742 0.000000 14 H 3.721780 5.101031 1.800009 0.000000 15 S 5.178301 5.328646 4.816596 4.585795 0.000000 16 O 4.895623 4.646925 5.110636 5.332319 1.406482 17 O 6.263428 6.453437 5.626733 4.958714 1.407375 18 H 5.560657 4.763765 6.001810 5.937504 4.466810 19 H 6.001811 5.935200 5.560331 4.766116 4.132090 16 17 18 19 16 O 0.000000 17 O 2.624340 0.000000 18 H 4.249934 4.603563 0.000000 19 H 4.696354 3.693704 2.459441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638888 0.6781290 0.6617206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3804935603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 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) = -0.134151079499E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108645 -0.000003337 0.000104410 2 6 0.000126235 0.000005764 0.000134628 3 6 -0.000002404 0.000025280 -0.000002240 4 6 0.000031432 0.000031337 0.000031442 5 6 0.000037809 0.000017311 0.000044647 6 1 -0.000008145 0.000012991 -0.000000827 7 1 0.000019389 -0.000008760 0.000012211 8 6 0.000071911 0.000014117 0.000089587 9 6 0.000061681 0.000016915 0.000074377 10 6 0.000048835 0.000021420 0.000050746 11 1 0.000004598 -0.000002707 0.000009248 12 1 0.000001425 0.000004876 0.000002478 13 1 -0.000003151 0.000001333 0.000007041 14 1 0.000008915 -0.000001124 0.000007299 15 16 -0.000290476 -0.000104165 -0.000302196 16 8 -0.000319268 -0.000047635 -0.000201794 17 8 0.000086544 0.000012353 -0.000069816 18 1 0.000000665 0.000006455 0.000000140 19 1 0.000015359 -0.000002424 0.000008620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319268 RMS 0.000087670 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 = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031777285 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 14.24823 # 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 -0.278984 -0.390062 2.029662 2 6 0 0.258985 0.786715 1.655579 3 6 0 1.201135 -1.648180 0.557696 4 6 0 0.199427 -1.643252 1.457804 5 6 0 1.860535 -0.408469 0.110716 6 1 0 1.566282 -2.576641 0.116818 7 1 0 -0.089292 1.730107 2.077036 8 6 0 1.343624 0.872727 0.662283 9 6 0 1.819144 2.071203 0.284455 10 6 0 2.884757 -0.465239 -0.756846 11 1 0 3.413815 0.404047 -1.118794 12 1 0 3.264087 -1.390092 -1.166557 13 1 0 2.609802 2.201012 -0.439636 14 1 0 1.453948 3.006769 0.680557 15 16 0 -1.778105 0.355681 -1.257323 16 8 0 -1.298379 -0.771707 -1.947979 17 8 0 -2.799663 0.656346 -0.337255 18 1 0 -0.285050 -2.561093 1.787478 19 1 0 -1.084404 -0.448951 2.761471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 C 2.874063 2.525872 1.473596 2.469538 0.000000 6 H 3.441672 3.922878 1.090755 2.130200 2.188057 7 H 2.129165 1.090372 3.922552 3.441854 3.498821 8 C 2.469254 1.473253 2.527096 2.876142 1.487578 9 C 3.675012 2.442127 3.780266 4.218697 2.486096 10 C 4.216579 3.779135 2.441712 3.674696 1.343472 11 H 4.917332 4.218594 3.452277 4.600281 2.141158 12 H 4.875369 4.661928 2.701005 4.042709 2.136578 13 H 4.599585 3.452029 4.218447 4.918186 2.770140 14 H 4.044947 2.703192 4.663429 4.878590 3.486242 15 S 3.688871 3.580576 4.023136 3.908744 3.961712 16 O 4.123887 4.223706 3.646119 3.821305 3.787995 17 O 3.612629 3.652905 4.702995 4.183889 4.801246 18 H 2.184506 3.394287 2.134132 1.088960 3.471146 19 H 1.089823 2.134142 3.393886 2.184977 3.962424 6 7 8 9 10 6 H 0.000000 7 H 5.013128 0.000000 8 C 3.499321 2.188578 0.000000 9 C 4.657735 2.640420 1.343584 0.000000 10 C 2.638121 4.657831 2.485794 2.941662 0.000000 11 H 3.718147 4.923771 2.770846 2.700276 1.080077 12 H 2.436697 5.612635 3.486141 4.021673 1.080327 13 H 4.921843 3.720282 2.140508 1.079953 2.699095 14 H 5.612922 2.441641 2.136970 1.079606 4.020968 15 S 4.655288 3.982346 3.701002 4.273206 4.760953 16 O 3.965786 4.890982 4.061750 4.773347 4.360201 17 O 5.451593 3.785217 4.267637 4.870494 5.809186 18 H 2.493748 4.305410 3.963554 5.305174 4.573168 19 H 4.306668 2.491384 3.471129 4.573551 5.304060 11 12 13 14 15 11 H 0.000000 12 H 1.801009 0.000000 13 H 2.082492 3.721898 0.000000 14 H 3.721949 5.101060 1.800021 0.000000 15 S 5.193994 5.336634 4.829865 4.607582 0.000000 16 O 4.926939 4.670023 5.136734 5.362965 1.406466 17 O 6.267517 6.453272 5.626614 4.965243 1.407304 18 H 5.560583 4.763816 6.001487 5.937211 4.472985 19 H 6.001503 5.935025 5.560265 4.766071 4.156844 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 4.264080 4.603226 0.000000 19 H 4.725344 3.710242 2.459425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604863 0.6738291 0.6572439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0392292917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_IRC.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 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) = -0.134599094876E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098275 -0.000002645 0.000090758 2 6 0.000115276 0.000005399 0.000122658 3 6 -0.000005537 0.000026418 -0.000006703 4 6 0.000023498 0.000033101 0.000024103 5 6 0.000033781 0.000016823 0.000040217 6 1 -0.000008309 0.000013875 -0.000000590 7 1 0.000018452 -0.000009579 0.000010523 8 6 0.000066322 0.000013757 0.000082665 9 6 0.000059070 0.000017292 0.000070537 10 6 0.000045999 0.000021141 0.000047600 11 1 0.000003893 -0.000003443 0.000009184 12 1 0.000001273 0.000005084 0.000002384 13 1 -0.000002897 0.000001412 0.000007017 14 1 0.000008650 -0.000001313 0.000006746 15 16 -0.000246414 -0.000116980 -0.000267106 16 8 -0.000307349 -0.000035826 -0.000178293 17 8 0.000081679 0.000010723 -0.000068316 18 1 0.000000171 0.000007225 -0.000000524 19 1 0.000014166 -0.000002464 0.000007139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307349 RMS 0.000079858 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 = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035659240 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 14.55137 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001413 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55137 2 -0.01986 -14.24823 3 -0.01981 -13.94508 4 -0.01975 -13.64193 5 -0.01970 -13.33878 6 -0.01963 -13.03562 7 -0.01957 -12.73246 8 -0.01949 -12.42930 9 -0.01941 -12.12613 10 -0.01933 -11.82297 11 -0.01924 -11.51981 12 -0.01915 -11.21665 13 -0.01905 -10.91349 14 -0.01894 -10.61033 15 -0.01883 -10.30718 16 -0.01871 -10.00402 17 -0.01857 -9.70086 18 -0.01844 -9.39770 19 -0.01828 -9.09454 20 -0.01812 -8.79138 21 -0.01795 -8.48821 22 -0.01775 -8.18504 23 -0.01754 -7.88186 24 -0.01732 -7.57869 25 -0.01707 -7.27552 26 -0.01680 -6.97235 27 -0.01650 -6.66919 28 -0.01618 -6.36603 29 -0.01582 -6.06288 30 -0.01543 -5.75974 31 -0.01501 -5.45659 32 -0.01455 -5.15344 33 -0.01404 -4.85030 34 -0.01349 -4.54714 35 -0.01288 -4.24398 36 -0.01222 -3.94082 37 -0.01150 -3.63765 38 -0.01071 -3.33447 39 -0.00984 -3.03129 40 -0.00891 -2.72811 41 -0.00791 -2.42494 42 -0.00683 -2.12177 43 -0.00569 -1.81861 44 -0.00450 -1.51547 45 -0.00330 -1.21233 46 -0.00213 -0.90922 47 -0.00109 -0.60613 48 -0.00031 -0.30307 49 0.00000 0.00000 50 -0.00040 0.30313 51 -0.00176 0.60623 52 -0.00421 0.90937 53 -0.00770 1.21252 54 -0.01201 1.51568 55 -0.01677 1.81881 56 -0.02154 2.12188 57 -0.02595 2.42477 58 -0.02968 2.72729 59 -0.03264 3.02935 60 -0.03489 3.33132 61 -0.03653 3.63302 62 -0.03770 3.93416 63 -0.03853 4.23574 64 -0.03914 4.53774 65 -0.03957 4.83956 66 -0.03989 5.14118 67 -0.04012 5.44301 68 -0.04028 5.74527 69 -0.04040 6.04791 70 -0.04048 6.35047 71 -0.04052 6.64930 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278984 -0.390062 2.029662 2 6 0 0.258985 0.786715 1.655579 3 6 0 1.201135 -1.648180 0.557696 4 6 0 0.199427 -1.643252 1.457804 5 6 0 1.860535 -0.408469 0.110716 6 1 0 1.566282 -2.576641 0.116818 7 1 0 -0.089292 1.730107 2.077036 8 6 0 1.343624 0.872727 0.662283 9 6 0 1.819144 2.071203 0.284455 10 6 0 2.884757 -0.465239 -0.756846 11 1 0 3.413815 0.404047 -1.118794 12 1 0 3.264087 -1.390092 -1.166557 13 1 0 2.609802 2.201012 -0.439636 14 1 0 1.453948 3.006769 0.680557 15 16 0 -1.778105 0.355681 -1.257323 16 8 0 -1.298379 -0.771707 -1.947979 17 8 0 -2.799663 0.656346 -0.337255 18 1 0 -0.285050 -2.561093 1.787478 19 1 0 -1.084404 -0.448951 2.761471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.437273 2.832262 0.000000 4 C 1.458213 2.438729 1.346713 0.000000 5 C 2.874063 2.525872 1.473596 2.469538 0.000000 6 H 3.441672 3.922878 1.090755 2.130200 2.188057 7 H 2.129165 1.090372 3.922552 3.441854 3.498821 8 C 2.469254 1.473253 2.527096 2.876142 1.487578 9 C 3.675012 2.442127 3.780266 4.218697 2.486096 10 C 4.216579 3.779135 2.441712 3.674696 1.343472 11 H 4.917332 4.218594 3.452277 4.600281 2.141158 12 H 4.875369 4.661928 2.701005 4.042709 2.136578 13 H 4.599585 3.452029 4.218447 4.918186 2.770140 14 H 4.044947 2.703192 4.663429 4.878590 3.486242 15 S 3.688871 3.580576 4.023136 3.908744 3.961712 16 O 4.123887 4.223706 3.646119 3.821305 3.787995 17 O 3.612629 3.652905 4.702995 4.183889 4.801246 18 H 2.184506 3.394287 2.134132 1.088960 3.471146 19 H 1.089823 2.134142 3.393886 2.184977 3.962424 6 7 8 9 10 6 H 0.000000 7 H 5.013128 0.000000 8 C 3.499321 2.188578 0.000000 9 C 4.657735 2.640420 1.343584 0.000000 10 C 2.638121 4.657831 2.485794 2.941662 0.000000 11 H 3.718147 4.923771 2.770846 2.700276 1.080077 12 H 2.436697 5.612635 3.486141 4.021673 1.080327 13 H 4.921843 3.720282 2.140508 1.079953 2.699095 14 H 5.612922 2.441641 2.136970 1.079606 4.020968 15 S 4.655288 3.982346 3.701002 4.273206 4.760953 16 O 3.965786 4.890982 4.061750 4.773347 4.360201 17 O 5.451593 3.785217 4.267637 4.870494 5.809186 18 H 2.493748 4.305410 3.963554 5.305174 4.573168 19 H 4.306668 2.491384 3.471129 4.573551 5.304060 11 12 13 14 15 11 H 0.000000 12 H 1.801009 0.000000 13 H 2.082492 3.721898 0.000000 14 H 3.721949 5.101060 1.800021 0.000000 15 S 5.193994 5.336634 4.829865 4.607582 0.000000 16 O 4.926939 4.670023 5.136734 5.362965 1.406466 17 O 6.267517 6.453272 5.626614 4.965243 1.407304 18 H 5.560583 4.763816 6.001487 5.937211 4.472985 19 H 6.001503 5.935025 5.560265 4.766071 4.156844 16 17 18 19 16 O 0.000000 17 O 2.624428 0.000000 18 H 4.264080 4.603226 0.000000 19 H 4.725344 3.710242 2.459425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604863 0.6738291 0.6572439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23796 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195181 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157377 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.954158 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846345 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844237 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.939048 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.374984 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.349387 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843014 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841785 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840901 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842381 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855457 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.568622 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576793 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848652 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 C 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.849236 Mulliken charges: 1 1 C -0.122165 2 C -0.195181 3 C -0.150279 4 C -0.157377 5 C 0.045842 6 H 0.153655 7 H 0.155763 8 C 0.060952 9 C -0.374984 10 C -0.349387 11 H 0.156986 12 H 0.158215 13 H 0.159099 14 H 0.157619 15 S 1.144543 16 O -0.568622 17 O -0.576793 18 H 0.151348 19 H 0.150764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028600 2 C -0.039418 3 C 0.003376 4 C -0.006029 5 C 0.045842 8 C 0.060952 9 C -0.058266 10 C -0.034185 15 S 1.144543 16 O -0.568622 17 O -0.576793 APT charges: 1 1 C -0.122165 2 C -0.195181 3 C -0.150279 4 C -0.157377 5 C 0.045842 6 H 0.153655 7 H 0.155763 8 C 0.060952 9 C -0.374984 10 C -0.349387 11 H 0.156986 12 H 0.158215 13 H 0.159099 14 H 0.157619 15 S 1.144543 16 O -0.568622 17 O -0.576793 18 H 0.151348 19 H 0.150764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028600 2 C -0.039418 3 C 0.003376 4 C -0.006029 5 C 0.045842 8 C 0.060952 9 C -0.058266 10 C -0.034185 15 S 1.144543 16 O -0.568622 17 O -0.576793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0530 Y= 0.8422 Z= -0.3463 Tot= 1.3922 N-N= 3.270392292917D+02 E-N=-5.827104537410D+02 KE=-3.416345764659D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.878 -4.330 93.101 -49.896 11.134 61.116 This type of calculation cannot be archived. It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:42:37 2018.