Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1276. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DA_Endo_TS_IRC_PM6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51529 -1.17137 -0.23079 C -1.42759 -1.40178 0.54203 C -0.48963 -0.33472 0.8809 C -0.76308 0.99879 0.35222 C -1.93629 1.17338 -0.49846 C -2.7786 0.14837 -0.76694 H 0.91073 -1.62607 1.87094 H -3.21905 -1.96694 -0.47602 H -1.21443 -2.39352 0.93984 C 0.67896 -0.61968 1.54575 C 0.12896 2.0222 0.52403 H -2.11085 2.17148 -0.90123 H -3.66149 0.27804 -1.38906 H 0.8867 2.04237 1.29971 S 2.06567 -0.27976 -0.28926 O 1.76714 1.13209 -0.44914 O 1.81666 -1.38217 -1.15873 H 0.05753 2.94978 -0.03092 H 1.24512 0.1305 2.08534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515286 -1.171372 -0.230790 2 6 0 -1.427590 -1.401782 0.542028 3 6 0 -0.489626 -0.334720 0.880895 4 6 0 -0.763083 0.998790 0.352222 5 6 0 -1.936288 1.173376 -0.498457 6 6 0 -2.778600 0.148374 -0.766940 7 1 0 0.910730 -1.626073 1.870942 8 1 0 -3.219052 -1.966940 -0.476017 9 1 0 -1.214434 -2.393520 0.939836 10 6 0 0.678959 -0.619681 1.545753 11 6 0 0.128963 2.022200 0.524031 12 1 0 -2.110854 2.171478 -0.901231 13 1 0 -3.661493 0.278041 -1.389063 14 1 0 0.886696 2.042365 1.299710 15 16 0 2.065666 -0.279755 -0.289256 16 8 0 1.767143 1.132089 -0.449138 17 8 0 1.816658 -1.382172 -1.158731 18 1 0 0.057529 2.949781 -0.030922 19 1 0 1.245115 0.130503 2.085343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354038 0.000000 3 C 2.457464 1.460558 0.000000 4 C 2.849512 2.498068 1.460316 0.000000 5 C 2.429965 2.823618 2.503956 1.459639 0.000000 6 C 1.448627 2.437542 2.861493 2.457242 1.353588 7 H 4.044949 2.698900 2.146808 3.463822 4.642895 8 H 1.090115 2.136622 3.457617 3.938695 3.392281 9 H 2.134532 1.089601 2.183456 3.472287 3.913120 10 C 3.696440 2.461035 1.374347 2.474561 3.772713 11 C 4.214346 3.761228 2.462738 1.368442 2.455859 12 H 3.433322 3.913826 3.476404 2.182390 1.090370 13 H 2.180868 3.397240 3.948281 3.457215 2.138022 14 H 4.923821 4.218074 2.778525 2.169920 3.458003 15 S 4.667282 3.762023 2.811013 3.169857 4.262744 16 O 4.867526 4.196335 3.002253 2.657441 3.703989 17 O 4.435228 3.663074 3.252103 3.821913 4.588179 18 H 4.862430 4.633568 3.452352 2.150946 2.710998 19 H 4.604342 3.445732 2.162511 2.791145 4.229058 6 7 8 9 10 6 C 0.000000 7 H 4.870138 0.000000 8 H 2.180181 4.762301 0.000000 9 H 3.438157 2.443820 2.491005 0.000000 10 C 4.230032 1.082724 4.593163 2.664316 0.000000 11 C 3.692120 3.966765 5.303069 4.634241 2.885472 12 H 2.134682 5.588945 4.305277 5.003229 4.643421 13 H 1.087819 5.929461 2.463604 4.306867 5.315879 14 H 4.614395 3.712724 6.007071 4.921517 2.681451 15 S 4.886552 2.795157 5.550650 4.091177 2.325030 16 O 4.661810 3.704547 5.870847 4.821718 2.869222 17 O 4.859266 3.171610 5.115313 3.822869 3.031499 18 H 4.053792 5.028268 5.925221 5.577735 3.951346 19 H 4.932152 1.800928 5.557753 3.705706 1.083728 11 12 13 14 15 11 C 0.000000 12 H 2.659029 0.000000 13 H 4.590161 2.495509 0.000000 14 H 1.084548 3.721037 5.570311 0.000000 15 S 3.116288 4.881227 5.858418 3.050742 0.000000 16 O 2.103090 4.040245 5.575208 2.159226 1.451889 17 O 4.155689 5.302837 5.728830 4.316968 1.425944 18 H 1.083274 2.462738 4.776386 1.811492 3.811726 19 H 2.694811 4.934342 6.013989 2.097832 2.545650 16 17 18 19 16 O 0.000000 17 O 2.612945 0.000000 18 H 2.530156 4.809605 0.000000 19 H 2.774758 3.624757 3.719848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6576298 0.8107853 0.6888792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0671309294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540814685570E-02 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.34D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16682 -1.09743 -1.08145 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84635 -0.77305 -0.74640 -0.71333 Alpha occ. eigenvalues -- -0.63302 -0.61062 -0.59128 -0.56407 -0.54221 Alpha occ. eigenvalues -- -0.53457 -0.52716 -0.51712 -0.51027 -0.49624 Alpha occ. eigenvalues -- -0.47865 -0.45414 -0.43956 -0.43350 -0.42438 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03551 -0.00809 0.02272 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09320 0.10418 0.14091 0.14310 0.15865 Alpha virt. eigenvalues -- 0.16927 0.18166 0.18730 0.19369 0.20679 Alpha virt. eigenvalues -- 0.20816 0.21281 0.21433 0.21469 0.22318 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23313 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30516 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058188 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243121 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808199 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141968 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209092 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838197 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529916 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101332 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856480 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846385 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848826 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808239 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645662 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.622103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852595 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 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826634 Mulliken charges: 1 1 C -0.058188 2 C -0.243121 3 C 0.191801 4 C -0.141968 5 C -0.079215 6 C -0.209092 7 H 0.173603 8 H 0.142547 9 H 0.161803 10 C -0.529916 11 C -0.101332 12 H 0.143520 13 H 0.153615 14 H 0.151174 15 S 1.191761 16 O -0.645662 17 O -0.622103 18 H 0.147405 19 H 0.173366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084360 2 C -0.081318 3 C 0.191801 4 C -0.141968 5 C 0.064305 6 C -0.055477 10 C -0.182947 11 C 0.197247 15 S 1.191761 16 O -0.645662 17 O -0.622103 APT charges: 1 1 C -0.058188 2 C -0.243121 3 C 0.191801 4 C -0.141968 5 C -0.079215 6 C -0.209092 7 H 0.173603 8 H 0.142547 9 H 0.161803 10 C -0.529916 11 C -0.101332 12 H 0.143520 13 H 0.153615 14 H 0.151174 15 S 1.191761 16 O -0.645662 17 O -0.622103 18 H 0.147405 19 H 0.173366 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084360 2 C -0.081318 3 C 0.191801 4 C -0.141968 5 C 0.064305 6 C -0.055477 10 C -0.182947 11 C 0.197247 15 S 1.191761 16 O -0.645662 17 O -0.622103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4358 Y= 1.3987 Z= 2.4980 Tot= 2.8959 N-N= 3.410671309294D+02 E-N=-6.107149193338D+02 KE=-3.438844131818D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.521 5.268 124.267 19.004 1.583 50.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004957 0.000005783 -0.000001457 2 6 0.000011575 0.000000289 -0.000008516 3 6 0.000002858 0.000003290 -0.000061376 4 6 -0.000004468 -0.000028821 0.000011213 5 6 -0.000003103 0.000003151 0.000015330 6 6 -0.000000965 -0.000005732 0.000000580 7 1 0.000002673 -0.000005671 -0.000003181 8 1 -0.000001076 0.000000635 -0.000000040 9 1 -0.000001628 0.000001953 0.000005013 10 6 -0.000011425 -0.000038694 0.000061114 11 6 0.000055842 0.000005286 -0.000020833 12 1 0.000006259 -0.000002342 -0.000008763 13 1 -0.000004122 0.000001123 0.000006182 14 1 -0.000015336 0.000013469 0.000021656 15 16 -0.000046341 -0.000013896 0.000007393 16 8 -0.000003697 0.000041395 -0.000014453 17 8 0.000007955 0.000008992 0.000013640 18 1 -0.000004714 -0.000002647 -0.000005648 19 1 0.000014671 0.000012437 -0.000017856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061376 RMS 0.000019111 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557272 -1.160787 -0.210538 2 6 0 -1.468411 -1.391424 0.562882 3 6 0 -0.531042 -0.325236 0.897527 4 6 0 -0.802881 1.004152 0.369841 5 6 0 -1.975093 1.182409 -0.477737 6 6 0 -2.819887 0.157504 -0.745905 7 1 0 0.877307 -1.617963 1.877898 8 1 0 -3.260763 -1.956979 -0.454754 9 1 0 -1.255951 -2.383187 0.960787 10 6 0 0.648985 -0.610777 1.551951 11 6 0 0.104399 2.022595 0.532306 12 1 0 -2.149694 2.180592 -0.880128 13 1 0 -3.703079 0.289276 -1.367043 14 1 0 0.842620 2.051779 1.327377 15 16 0 2.019529 -0.269718 -0.262461 16 8 0 1.709789 1.146585 -0.421492 17 8 0 1.773330 -1.370231 -1.137796 18 1 0 0.039262 2.945451 -0.032005 19 1 0 1.201966 0.137596 2.108352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355356 0.000000 3 C 2.455924 1.458563 0.000000 4 C 2.846346 2.493788 1.455892 0.000000 5 C 2.429176 2.822097 2.499926 1.457479 0.000000 6 C 1.446884 2.436922 2.858797 2.455609 1.354999 7 H 4.045604 2.698700 2.148422 3.460168 4.639751 8 H 1.090166 2.137279 3.455811 3.935662 3.392525 9 H 2.135346 1.089524 2.182810 3.468221 3.911520 10 C 3.699861 2.463947 1.379228 2.472509 3.771066 11 C 4.215475 3.759015 2.459569 1.373601 2.459754 12 H 3.432096 3.912253 3.472645 2.181820 1.090309 13 H 2.180151 3.397514 3.945596 3.455280 2.138805 14 H 4.923925 4.216749 2.778834 2.173034 3.457420 15 S 4.663026 3.755682 2.802511 3.160467 4.255822 16 O 4.855541 4.184667 2.987874 2.638182 3.685485 17 O 4.433710 3.660825 3.247258 3.814122 4.582829 18 H 4.861590 4.629844 3.447705 2.153910 2.713784 19 H 4.603794 3.443442 2.164169 2.791551 4.227670 6 7 8 9 10 6 C 0.000000 7 H 4.868868 0.000000 8 H 2.179490 4.762334 0.000000 9 H 3.437121 2.444883 2.490920 0.000000 10 C 4.231250 1.082957 4.596222 2.668276 0.000000 11 C 3.696463 3.957482 5.304301 4.630881 2.875917 12 H 2.135430 5.585559 4.305219 5.001582 4.641051 13 H 1.087752 5.928503 2.464462 4.306888 5.317057 14 H 4.615272 3.710969 6.006987 4.920094 2.679018 15 S 4.882232 2.775531 5.546649 4.085567 2.299305 16 O 4.647740 3.690928 5.860000 4.813066 2.847473 17 O 4.856459 3.155732 5.113991 3.821868 3.012584 18 H 4.056727 5.017450 5.924753 5.572935 3.940488 19 H 4.931783 1.800139 5.556321 3.703054 1.084173 11 12 13 14 15 11 C 0.000000 12 H 2.664746 0.000000 13 H 4.594433 2.495429 0.000000 14 H 1.085339 3.720701 5.570431 0.000000 15 S 3.090967 4.875239 5.854983 3.049927 0.000000 16 O 2.062620 4.021831 5.561312 2.151720 1.458473 17 O 4.133502 5.297627 5.726917 4.318965 1.427570 18 H 1.083677 2.468977 4.779405 1.814375 3.783105 19 H 2.691058 4.933404 6.013389 2.098369 2.540683 16 17 18 19 16 O 0.000000 17 O 2.617536 0.000000 18 H 2.485615 4.780678 0.000000 19 H 2.770569 3.624566 3.717131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6664391 0.8141490 0.6909833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4326718935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.078126 0.017448 0.037553 Rot= 1.000000 0.000026 -0.000017 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) = -0.558173123250E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.81D-05 Max=8.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.75D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.35D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.47D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.01D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152842 0.000241937 -0.000063201 2 6 0.000212809 0.000173271 0.000181681 3 6 -0.000348972 0.000149952 -0.000625663 4 6 -0.000163072 -0.000803364 -0.000275006 5 6 0.000405817 0.000046620 0.000214794 6 6 -0.000027030 -0.000196418 0.000127340 7 1 0.000043182 -0.000014302 -0.000076031 8 1 0.000000566 0.000006184 0.000007571 9 1 0.000000377 0.000010192 0.000009976 10 6 0.001590139 -0.000026400 -0.001359353 11 6 0.002467872 -0.000867318 -0.001303522 12 1 0.000029361 -0.000006114 -0.000001529 13 1 -0.000000829 0.000015600 0.000019994 14 1 -0.000203310 0.000077383 0.000028720 15 16 -0.001251490 -0.000238569 0.001952711 16 8 -0.002419409 0.001320873 0.001122330 17 8 -0.000253502 0.000310861 0.000138931 18 1 0.000152960 -0.000123209 -0.000125233 19 1 -0.000082627 -0.000077178 0.000025488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002467872 RMS 0.000716531 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 = 0.000003077 at pt 43 Maximum DWI gradient std dev = 0.072290789 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.26562 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557955 -1.159418 -0.210573 2 6 0 -1.467629 -1.390178 0.563840 3 6 0 -0.531797 -0.324729 0.893879 4 6 0 -0.801958 0.999674 0.367636 5 6 0 -1.972529 1.182186 -0.476481 6 6 0 -2.819867 0.156905 -0.744847 7 1 0 0.883290 -1.618469 1.867616 8 1 0 -3.260682 -1.956619 -0.453922 9 1 0 -1.255760 -2.382063 0.961493 10 6 0 0.660553 -0.610694 1.538808 11 6 0 0.122505 2.013428 0.520517 12 1 0 -2.147225 2.180224 -0.878976 13 1 0 -3.703062 0.291046 -1.365351 14 1 0 0.837306 2.054053 1.337012 15 16 0 2.015321 -0.269482 -0.256101 16 8 0 1.694182 1.153319 -0.413682 17 8 0 1.771650 -1.368334 -1.137021 18 1 0 0.060085 2.932626 -0.050825 19 1 0 1.198321 0.135367 2.113423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357121 0.000000 3 C 2.453943 1.455984 0.000000 4 C 2.842451 2.488575 1.450504 0.000000 5 C 2.428279 2.820327 2.494873 1.454675 0.000000 6 C 1.444560 2.436119 2.855287 2.453534 1.356909 7 H 4.046204 2.697919 2.150441 3.456107 4.636180 8 H 1.090217 2.138162 3.453469 3.931914 3.392926 9 H 2.136425 1.089428 2.182045 3.463344 3.909655 10 C 3.704082 2.467248 1.385426 2.470600 3.769473 11 C 4.217382 3.756985 2.456520 1.380472 2.464576 12 H 3.430550 3.910414 3.468056 2.181165 1.090230 13 H 2.179136 3.397861 3.942110 3.452796 2.139852 14 H 4.924349 4.215832 2.780182 2.176831 3.456021 15 S 4.659282 3.749560 2.795231 3.152279 4.249571 16 O 4.844655 4.173964 2.974782 2.620073 3.667362 17 O 4.432543 3.658734 3.243383 3.807218 4.578246 18 H 4.860502 4.625836 3.442841 2.157437 2.716016 19 H 4.602938 3.440318 2.166168 2.792117 4.225840 6 7 8 9 10 6 C 0.000000 7 H 4.867267 0.000000 8 H 2.178518 4.761973 0.000000 9 H 3.435752 2.445336 2.490807 0.000000 10 C 4.232919 1.083207 4.599844 2.672694 0.000000 11 C 3.702077 3.947676 5.306294 4.627571 2.865733 12 H 2.136412 5.581923 4.305105 4.999650 4.638805 13 H 1.087683 5.927306 2.465442 4.306857 5.318685 14 H 4.616083 3.710940 6.007199 4.919458 2.678215 15 S 4.878496 2.758883 5.542722 4.079890 2.274537 16 O 4.634561 3.680310 5.850130 4.805434 2.827074 17 O 4.854090 3.143183 5.112443 3.820553 2.994765 18 H 4.059608 5.007050 5.924078 5.567958 3.929709 19 H 4.931127 1.798780 5.554312 3.699583 1.084429 11 12 13 14 15 11 C 0.000000 12 H 2.671718 0.000000 13 H 4.599789 2.495232 0.000000 14 H 1.085936 3.719402 5.570090 0.000000 15 S 3.065545 4.869889 5.851883 3.053612 0.000000 16 O 2.020565 4.003429 5.547922 2.147205 1.467081 17 O 4.111377 5.293055 5.725221 4.325109 1.429290 18 H 1.084091 2.474704 4.781966 1.817156 3.757470 19 H 2.687349 4.932400 6.012460 2.101071 2.538905 16 17 18 19 16 O 0.000000 17 O 2.624491 0.000000 18 H 2.442922 4.754737 0.000000 19 H 2.769181 3.627011 3.715402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746438 0.8172741 0.6928906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7651033743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000216 -0.000117 -0.000104 Rot= 1.000000 0.000022 -0.000001 0.000035 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) = -0.620884937200E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.65D-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 -0.000295491 0.000487190 -0.000109315 2 6 0.000360551 0.000405827 0.000392294 3 6 -0.000606701 0.000235249 -0.001204510 4 6 -0.000135269 -0.001586261 -0.000682255 5 6 0.000844174 0.000040091 0.000467248 6 6 -0.000045470 -0.000355927 0.000299168 7 1 0.000120767 -0.000008918 -0.000213391 8 1 0.000006451 0.000009004 0.000015128 9 1 0.000005888 0.000023466 0.000012937 10 6 0.003643505 0.000076637 -0.003615116 11 6 0.005687862 -0.002434794 -0.003263126 12 1 0.000053129 -0.000007970 0.000026820 13 1 0.000005346 0.000037120 0.000031089 14 1 -0.000312106 0.000101746 0.000101691 15 16 -0.002959191 -0.000310153 0.004756967 16 8 -0.006001659 0.003023419 0.002959868 17 8 -0.000641498 0.000672208 0.000287315 18 1 0.000438853 -0.000275173 -0.000375349 19 1 -0.000169139 -0.000132762 0.000112537 ------------------------------------------------------------------- Cartesian Forces: Max 0.006001659 RMS 0.001722357 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 = 0.000004406 at pt 68 Maximum DWI gradient std dev = 0.039296000 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 0.53119 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558762 -1.157957 -0.210806 2 6 0 -1.466780 -1.388814 0.564988 3 6 0 -0.533231 -0.324039 0.890163 4 6 0 -0.801720 0.994940 0.365471 5 6 0 -1.970077 1.182096 -0.474962 6 6 0 -2.819938 0.155982 -0.743861 7 1 0 0.888253 -1.618606 1.858596 8 1 0 -3.260362 -1.956448 -0.453396 9 1 0 -1.255447 -2.380962 0.961988 10 6 0 0.672326 -0.610315 1.525908 11 6 0 0.141147 2.004359 0.508820 12 1 0 -2.145137 2.179871 -0.877704 13 1 0 -3.702790 0.292580 -1.364216 14 1 0 0.830558 2.057428 1.346940 15 16 0 2.011563 -0.269700 -0.249977 16 8 0 1.678688 1.160987 -0.405855 17 8 0 1.769973 -1.366842 -1.136412 18 1 0 0.078822 2.921025 -0.067544 19 1 0 1.193342 0.132869 2.119819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359256 0.000000 3 C 2.451597 1.452928 0.000000 4 C 2.838002 2.482820 1.444677 0.000000 5 C 2.427381 2.818578 2.489283 1.451348 0.000000 6 C 1.441803 2.435265 2.851225 2.451056 1.359221 7 H 4.046794 2.696741 2.152763 3.451965 4.632437 8 H 1.090267 2.139217 3.450675 3.927615 3.393488 9 H 2.137713 1.089324 2.181212 3.458094 3.907800 10 C 3.708911 2.470871 1.392657 2.469063 3.768091 11 C 4.219907 3.755291 2.453904 1.388695 2.470062 12 H 3.428838 3.908585 3.463114 2.180439 1.090139 13 H 2.177892 3.398331 3.938089 3.449831 2.141100 14 H 4.924710 4.214950 2.782077 2.180939 3.453851 15 S 4.656008 3.743722 2.789059 3.145259 4.244029 16 O 4.834411 4.163892 2.962693 2.602871 3.649480 17 O 4.431515 3.656749 3.240246 3.800957 4.574120 18 H 4.859575 4.622088 3.438350 2.161634 2.718060 19 H 4.601775 3.436462 2.168381 2.793059 4.223859 6 7 8 9 10 6 C 0.000000 7 H 4.865453 0.000000 8 H 2.177316 4.761350 0.000000 9 H 3.434187 2.445515 2.490624 0.000000 10 C 4.234971 1.083493 4.603885 2.677593 0.000000 11 C 3.708603 3.937759 5.308872 4.624594 2.855371 12 H 2.137615 5.578282 4.304985 4.997720 4.636873 13 H 1.087624 5.925946 2.466468 4.306802 5.320684 14 H 4.616608 3.711920 6.007333 4.919239 2.678418 15 S 4.875298 2.743620 5.538925 4.074266 2.250187 16 O 4.621896 3.671331 5.840795 4.798494 2.807487 17 O 4.851842 3.132234 5.110618 3.819016 2.977433 18 H 4.062719 4.997344 5.923579 5.563387 3.919401 19 H 4.930276 1.796937 5.551772 3.695468 1.084671 11 12 13 14 15 11 C 0.000000 12 H 2.679617 0.000000 13 H 4.605898 2.494963 0.000000 14 H 1.086531 3.717364 5.569228 0.000000 15 S 3.040654 4.865449 5.849061 3.059484 0.000000 16 O 1.977862 3.985273 5.534699 2.143647 1.477149 17 O 4.089604 5.289063 5.723348 4.333032 1.431033 18 H 1.084600 2.480255 4.784420 1.819799 3.734902 19 H 2.684197 4.931613 6.011333 2.105442 2.539189 16 17 18 19 16 O 0.000000 17 O 2.632863 0.000000 18 H 2.402448 4.731625 0.000000 19 H 2.769769 3.631071 3.714907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823502 0.8202046 0.6946235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0723073008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000157 -0.000095 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747308719463E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.71D-06 Max=9.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-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 -0.000533216 0.000844621 -0.000223329 2 6 0.000578644 0.000757919 0.000703007 3 6 -0.001082457 0.000365382 -0.002078283 4 6 -0.000239979 -0.002691459 -0.001203925 5 6 0.001381154 0.000056406 0.000915965 6 6 -0.000097224 -0.000663384 0.000518157 7 1 0.000195841 -0.000002490 -0.000363267 8 1 0.000019049 0.000008267 0.000017667 9 1 0.000014176 0.000044689 0.000018504 10 6 0.006377209 0.000255770 -0.006505104 11 6 0.010254577 -0.004592928 -0.005983519 12 1 0.000088404 -0.000015856 0.000053023 13 1 0.000013717 0.000063032 0.000041369 14 1 -0.000488724 0.000189903 0.000279958 15 16 -0.004977833 -0.000760363 0.008363500 16 8 -0.010817553 0.005834848 0.005438913 17 8 -0.001154457 0.000966233 0.000426156 18 1 0.000762452 -0.000470267 -0.000663503 19 1 -0.000293780 -0.000190323 0.000244714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010817553 RMS 0.003094328 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 = 0.000004735 at pt 68 Maximum DWI gradient std dev = 0.017337627 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.79682 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559712 -1.156412 -0.211200 2 6 0 -1.465846 -1.387387 0.566258 3 6 0 -0.535169 -0.323346 0.886343 4 6 0 -0.802006 0.990034 0.363268 5 6 0 -1.967672 1.182130 -0.473213 6 6 0 -2.820102 0.154783 -0.742894 7 1 0 0.892361 -1.618551 1.850729 8 1 0 -3.259893 -1.956412 -0.453090 9 1 0 -1.255097 -2.379914 0.962334 10 6 0 0.684102 -0.609798 1.513484 11 6 0 0.160303 1.995395 0.497187 12 1 0 -2.143233 2.179490 -0.876490 13 1 0 -3.702391 0.293979 -1.363402 14 1 0 0.822399 2.061912 1.356980 15 16 0 2.008144 -0.270279 -0.244090 16 8 0 1.663324 1.169536 -0.398067 17 8 0 1.768325 -1.365676 -1.135900 18 1 0 0.095742 2.910503 -0.082539 19 1 0 1.187495 0.130130 2.126848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361739 0.000000 3 C 2.448954 1.449413 0.000000 4 C 2.833156 2.476695 1.438672 0.000000 5 C 2.426508 2.816869 2.483327 1.447542 0.000000 6 C 1.438657 2.434374 2.846742 2.448254 1.361913 7 H 4.047460 2.695263 2.155328 3.447918 4.628640 8 H 1.090304 2.140436 3.447478 3.922905 3.394213 9 H 2.139195 1.089220 2.180262 3.452639 3.905984 10 C 3.714250 2.474704 1.400708 2.467991 3.766945 11 C 4.223053 3.753977 2.451873 1.398114 2.476157 12 H 3.426998 3.906788 3.457982 2.179609 1.090037 13 H 2.176447 3.398928 3.933667 3.446463 2.142545 14 H 4.924985 4.214139 2.784590 2.185196 3.450814 15 S 4.653130 3.738075 2.783727 3.139143 4.238998 16 O 4.824830 4.154453 2.951572 2.586446 3.631795 17 O 4.430662 3.654816 3.237593 3.795191 4.570355 18 H 4.858785 4.618588 3.434320 2.166310 2.719849 19 H 4.600350 3.431984 2.170729 2.794238 4.221623 6 7 8 9 10 6 C 0.000000 7 H 4.863535 0.000000 8 H 2.175901 4.760561 0.000000 9 H 3.432452 2.445505 2.490378 0.000000 10 C 4.237367 1.083830 4.608240 2.682829 0.000000 11 C 3.715974 3.927924 5.312018 4.622017 2.845040 12 H 2.139028 5.574735 4.304868 4.995821 4.635292 13 H 1.087584 5.924538 2.467536 4.306738 5.323026 14 H 4.616755 3.714093 6.007361 4.919507 2.679861 15 S 4.872519 2.729665 5.535245 4.068754 2.226528 16 O 4.609744 3.663999 5.832035 4.792334 2.789074 17 O 4.849734 3.122693 5.108637 3.817374 2.960765 18 H 4.065982 4.988432 5.923213 5.559229 3.909728 19 H 4.929185 1.794778 5.548783 3.690890 1.084948 11 12 13 14 15 11 C 0.000000 12 H 2.688337 0.000000 13 H 4.612701 2.494636 0.000000 14 H 1.087216 3.714456 5.567745 0.000000 15 S 3.016171 4.861608 5.846491 3.067333 0.000000 16 O 1.934579 3.967212 5.521718 2.140953 1.488515 17 O 4.068108 5.285431 5.721446 4.342532 1.432736 18 H 1.085207 2.485508 4.786713 1.822183 3.714936 19 H 2.681442 4.930889 6.009965 2.111344 2.540697 16 17 18 19 16 O 0.000000 17 O 2.642484 0.000000 18 H 2.363860 4.710924 0.000000 19 H 2.771638 3.635977 3.715345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895420 0.8229646 0.6961999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3568605690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.956337389152E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883199 0.001316664 -0.000409323 2 6 0.000868369 0.001200009 0.001127729 3 6 -0.001804278 0.000454540 -0.003173459 4 6 -0.000513546 -0.004045263 -0.001896972 5 6 0.002019938 0.000125836 0.001545975 6 6 -0.000190198 -0.001135646 0.000793329 7 1 0.000262117 0.000006957 -0.000512795 8 1 0.000038961 0.000003191 0.000014949 9 1 0.000024571 0.000067854 0.000019713 10 6 0.009697751 0.000496689 -0.009886737 11 6 0.016089127 -0.007254825 -0.009356126 12 1 0.000128232 -0.000027161 0.000080640 13 1 0.000028843 0.000091879 0.000044519 14 1 -0.000751608 0.000340866 0.000498670 15 16 -0.007122915 -0.001719120 0.012617333 16 8 -0.016735590 0.009852466 0.008467100 17 8 -0.001785137 0.001167348 0.000546135 18 1 0.001094552 -0.000679152 -0.000952023 19 1 -0.000465989 -0.000263131 0.000431343 ------------------------------------------------------------------- Cartesian Forces: Max 0.016735590 RMS 0.004794622 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 = 0.000003849 at pt 69 Maximum DWI gradient std dev = 0.009296254 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 1.06247 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560790 -1.154809 -0.211708 2 6 0 -1.464845 -1.385934 0.567629 3 6 0 -0.537424 -0.322797 0.882489 4 6 0 -0.802655 0.985130 0.360962 5 6 0 -1.965309 1.182285 -0.471287 6 6 0 -2.820340 0.153374 -0.741927 7 1 0 0.895900 -1.618408 1.843646 8 1 0 -3.259310 -1.956479 -0.452949 9 1 0 -1.254752 -2.378950 0.962553 10 6 0 0.695764 -0.609208 1.501512 11 6 0 0.179853 1.986481 0.485596 12 1 0 -2.141465 2.179099 -0.875359 13 1 0 -3.701889 0.295283 -1.362848 14 1 0 0.813088 2.067272 1.366653 15 16 0 2.005007 -0.271155 -0.238387 16 8 0 1.648052 1.178850 -0.390325 17 8 0 1.766690 -1.364749 -1.135457 18 1 0 0.111087 2.900935 -0.096012 19 1 0 1.181119 0.127170 2.134061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364507 0.000000 3 C 2.446123 1.445513 0.000000 4 C 2.828131 2.470456 1.432833 0.000000 5 C 2.425693 2.815238 2.477264 1.443355 0.000000 6 C 1.435215 2.433470 2.842037 2.445248 1.364912 7 H 4.048223 2.693581 2.157974 3.444104 4.624859 8 H 1.090322 2.141776 3.443976 3.917993 3.395087 9 H 2.140828 1.089121 2.179159 3.447222 3.904252 10 C 3.719939 2.478643 1.409246 2.467392 3.765992 11 C 4.226707 3.752991 2.450464 1.408388 2.482755 12 H 3.425085 3.905060 3.452892 2.178639 1.089928 13 H 2.174856 3.399647 3.929046 3.442814 2.144147 14 H 4.925046 4.213318 2.787602 2.189308 3.446841 15 S 4.650598 3.732596 2.779027 3.133757 4.234400 16 O 4.815830 4.145591 2.941310 2.570588 3.614270 17 O 4.429952 3.652913 3.235231 3.789820 4.566873 18 H 4.858124 4.615326 3.430813 2.171188 2.721398 19 H 4.598694 3.426999 2.173084 2.795592 4.219137 6 7 8 9 10 6 C 0.000000 7 H 4.861568 0.000000 8 H 2.174323 4.759665 0.000000 9 H 3.430595 2.445414 2.490056 0.000000 10 C 4.239993 1.084249 4.612772 2.688304 0.000000 11 C 3.724010 3.918194 5.315603 4.619801 2.834757 12 H 2.140617 5.571323 4.304767 4.993996 4.634009 13 H 1.087570 5.923131 2.468648 4.306680 5.325600 14 H 4.616375 3.717340 6.007158 4.920178 2.682442 15 S 4.870088 2.716629 5.531671 4.063384 2.203553 16 O 4.598016 3.658007 5.823780 4.786908 2.771831 17 O 4.847723 3.114109 5.106529 3.815673 2.944712 18 H 4.069345 4.980228 5.922960 5.555472 3.900645 19 H 4.927847 1.792410 5.545415 3.685992 1.085329 11 12 13 14 15 11 C 0.000000 12 H 2.697743 0.000000 13 H 4.620045 2.494260 0.000000 14 H 1.088015 3.710594 5.565531 0.000000 15 S 2.992032 4.858262 5.844137 3.076535 0.000000 16 O 1.890797 3.949202 5.508935 2.138558 1.501005 17 O 4.046802 5.282063 5.719509 4.353008 1.434391 18 H 1.085921 2.490465 4.788850 1.824059 3.697210 19 H 2.678994 4.930171 6.008361 2.118575 2.542826 16 17 18 19 16 O 0.000000 17 O 2.653148 0.000000 18 H 2.326899 4.692284 0.000000 19 H 2.774271 3.641217 3.716446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962677 0.8255840 0.6976393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6237198629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000067 -0.000059 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126184070480E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.48D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322879 0.001849596 -0.000635428 2 6 0.001198774 0.001666549 0.001632461 3 6 -0.002625397 0.000373610 -0.004354530 4 6 -0.000871497 -0.005409164 -0.002767743 5 6 0.002694507 0.000265148 0.002292792 6 6 -0.000315824 -0.001715171 0.001109585 7 1 0.000327468 0.000014209 -0.000663876 8 1 0.000063602 -0.000005908 0.000007923 9 1 0.000032548 0.000087809 0.000017028 10 6 0.013224965 0.000747869 -0.013414859 11 6 0.022640455 -0.010217266 -0.013093747 12 1 0.000168238 -0.000039010 0.000106050 13 1 0.000049717 0.000122109 0.000040442 14 1 -0.001070294 0.000535983 0.000706173 15 16 -0.009204677 -0.003097438 0.017179835 16 8 -0.023240436 0.014735253 0.011764205 17 8 -0.002493580 0.001311895 0.000662235 18 1 0.001401429 -0.000874968 -0.001211157 19 1 -0.000657120 -0.000351104 0.000622609 ------------------------------------------------------------------- Cartesian Forces: Max 0.023240436 RMS 0.006672821 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 = 0.000001555 at pt 71 Maximum DWI gradient std dev = 0.005938258 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32813 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561971 -1.153181 -0.212275 2 6 0 -1.463814 -1.384494 0.569073 3 6 0 -0.539779 -0.322520 0.878672 4 6 0 -0.803461 0.980413 0.358496 5 6 0 -1.963001 1.182550 -0.469239 6 6 0 -2.820630 0.151835 -0.740949 7 1 0 0.899180 -1.618267 1.836946 8 1 0 -3.258646 -1.956624 -0.452923 9 1 0 -1.254455 -2.378090 0.962683 10 6 0 0.707212 -0.608593 1.489896 11 6 0 0.199666 1.977512 0.473998 12 1 0 -2.139798 2.178718 -0.874308 13 1 0 -3.701305 0.296534 -1.362492 14 1 0 0.802935 2.073235 1.375528 15 16 0 2.002081 -0.272255 -0.232793 16 8 0 1.632819 1.188790 -0.382617 17 8 0 1.765045 -1.363968 -1.135049 18 1 0 0.125161 2.892126 -0.108230 19 1 0 1.174566 0.124015 2.141018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367464 0.000000 3 C 2.443241 1.441347 0.000000 4 C 2.823183 2.464385 1.427496 0.000000 5 C 2.424961 2.813715 2.471368 1.438936 0.000000 6 C 1.431597 2.432574 2.837335 2.442190 1.368110 7 H 4.049095 2.691819 2.160520 3.440630 4.621162 8 H 1.090316 2.143182 3.440303 3.913122 3.396082 9 H 2.142551 1.089033 2.177886 3.442089 3.902639 10 C 3.725791 2.482598 1.417892 2.467212 3.765161 11 C 4.230703 3.752238 2.449630 1.419088 2.489737 12 H 3.423166 3.903432 3.448071 2.177508 1.089812 13 H 2.173190 3.400465 3.924448 3.439040 2.145840 14 H 4.924782 4.212412 2.790948 2.192971 3.441931 15 S 4.648335 3.727263 2.774695 3.128876 4.230158 16 O 4.807298 4.137227 2.931739 2.555021 3.596869 17 O 4.429335 3.651026 3.232940 3.784709 4.563593 18 H 4.857573 4.612273 3.427838 2.175964 2.722756 19 H 4.596839 3.421646 2.175290 2.797032 4.216428 6 7 8 9 10 6 C 0.000000 7 H 4.859608 0.000000 8 H 2.172652 4.758729 0.000000 9 H 3.428671 2.445365 2.489650 0.000000 10 C 4.242710 1.084775 4.617333 2.693921 0.000000 11 C 3.732476 3.908526 5.319449 4.617851 2.824463 12 H 2.142328 5.568068 4.304700 4.992280 4.632929 13 H 1.087586 5.921767 2.469814 4.306637 5.328264 14 H 4.615352 3.721472 6.006617 4.921137 2.685972 15 S 4.867917 2.704063 5.528183 4.058168 2.181161 16 O 4.586599 3.652979 5.815927 4.782135 2.755656 17 O 4.845761 3.105986 5.104313 3.813962 2.929153 18 H 4.072740 4.972571 5.922782 5.552060 3.892021 19 H 4.926266 1.789928 5.541747 3.680916 1.085861 11 12 13 14 15 11 C 0.000000 12 H 2.707676 0.000000 13 H 4.627738 2.493841 0.000000 14 H 1.088969 3.705748 5.562518 0.000000 15 S 2.968115 4.855304 5.841948 3.086417 0.000000 16 O 1.846564 3.931203 5.496286 2.135889 1.514416 17 O 4.025535 5.278865 5.717515 4.363831 1.435997 18 H 1.086765 2.495169 4.790837 1.825239 3.681258 19 H 2.676721 4.929402 6.006535 2.126862 2.544953 16 17 18 19 16 O 0.000000 17 O 2.664622 0.000000 18 H 2.291217 4.675245 0.000000 19 H 2.777134 3.646282 3.717903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026249 0.8281031 0.6989698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8795833887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166692014924E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.59D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001786706 0.002345496 -0.000836788 2 6 0.001497569 0.002066100 0.002141849 3 6 -0.003279637 0.000025471 -0.005426837 4 6 -0.001116800 -0.006465443 -0.003766141 5 6 0.003296085 0.000460242 0.003038953 6 6 -0.000449795 -0.002273101 0.001437516 7 1 0.000402498 0.000014746 -0.000821305 8 1 0.000088205 -0.000017478 -0.000000850 9 1 0.000033071 0.000099902 0.000012936 10 6 0.016424033 0.000951987 -0.016696357 11 6 0.029002814 -0.013205503 -0.016759360 12 1 0.000203249 -0.000047684 0.000126869 13 1 0.000073504 0.000151939 0.000031916 14 1 -0.001390818 0.000734985 0.000835778 15 16 -0.011061354 -0.004625145 0.021621252 16 8 -0.029544689 0.019798410 0.014924541 17 8 -0.003220012 0.001466404 0.000791957 18 1 0.001651305 -0.001036831 -0.001415233 19 1 -0.000822522 -0.000444501 0.000759303 ------------------------------------------------------------------- Cartesian Forces: Max 0.029544689 RMS 0.008496521 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 = 0.000003308 at pt 27 Maximum DWI gradient std dev = 0.004621425 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59381 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563225 -1.151567 -0.212849 2 6 0 -1.462797 -1.383102 0.570564 3 6 0 -0.542027 -0.322598 0.874939 4 6 0 -0.804221 0.976024 0.355828 5 6 0 -1.960767 1.182907 -0.467117 6 6 0 -2.820951 0.150253 -0.739945 7 1 0 0.902480 -1.618188 1.830267 8 1 0 -3.257935 -1.956826 -0.452966 9 1 0 -1.254248 -2.377341 0.962764 10 6 0 0.718382 -0.607990 1.478508 11 6 0 0.219613 1.968382 0.462345 12 1 0 -2.138208 2.178367 -0.873317 13 1 0 -3.700656 0.297770 -1.362272 14 1 0 0.792263 2.079531 1.383253 15 16 0 1.999287 -0.273510 -0.227224 16 8 0 1.617584 1.199215 -0.374933 17 8 0 1.763366 -1.363238 -1.134647 18 1 0 0.138237 2.883882 -0.119456 19 1 0 1.168139 0.120694 2.147355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370506 0.000000 3 C 2.440433 1.437056 0.000000 4 C 2.818534 2.458721 1.422899 0.000000 5 C 2.424329 2.812322 2.465863 1.434447 0.000000 6 C 1.427931 2.431706 2.832832 2.439225 1.371395 7 H 4.050083 2.690102 2.162823 3.437548 4.617606 8 H 1.090284 2.144596 3.436595 3.908513 3.397170 9 H 2.144297 1.088956 2.176451 3.437435 3.901166 10 C 3.731637 2.486504 1.426315 2.467353 3.764387 11 C 4.234873 3.751620 2.449269 1.429809 2.496983 12 H 3.421303 3.901926 3.443693 2.176223 1.089690 13 H 2.171520 3.401352 3.920065 3.435292 2.147553 14 H 4.924108 4.211363 2.794447 2.195926 3.436129 15 S 4.646258 3.722054 2.770461 3.124251 4.226195 16 O 4.799126 4.129294 2.922673 2.539481 3.579575 17 O 4.428759 3.649145 3.230511 3.779704 4.560440 18 H 4.857105 4.609402 3.425361 2.180377 2.723969 19 H 4.594812 3.416064 2.177204 2.798457 4.213527 6 7 8 9 10 6 C 0.000000 7 H 4.857707 0.000000 8 H 2.170966 4.757823 0.000000 9 H 3.426735 2.445475 2.489154 0.000000 10 C 4.245391 1.085415 4.621801 2.699605 0.000000 11 C 3.741139 3.898846 5.323381 4.616058 2.814080 12 H 2.144101 5.564978 4.304683 4.990697 4.631951 13 H 1.087627 5.920478 2.471041 4.306614 5.330885 14 H 4.613610 3.726270 6.005662 4.922268 2.690223 15 S 4.865918 2.691545 5.524753 4.053106 2.159194 16 O 4.575385 3.648568 5.808388 4.777930 2.740402 17 O 4.843801 3.097876 5.102009 3.812287 2.913927 18 H 4.076093 4.965292 5.922640 5.548936 3.883713 19 H 4.924451 1.787409 5.537860 3.675785 1.086562 11 12 13 14 15 11 C 0.000000 12 H 2.717978 0.000000 13 H 4.635588 2.493384 0.000000 14 H 1.090117 3.699938 5.558678 0.000000 15 S 2.944287 4.852628 5.839867 3.096343 0.000000 16 O 1.801937 3.913195 5.483714 2.132447 1.528540 17 O 4.004153 5.275749 5.715443 4.374416 1.437561 18 H 1.087776 2.499652 4.792668 1.825614 3.666640 19 H 2.674492 4.928530 6.004499 2.135925 2.546532 16 17 18 19 16 O 0.000000 17 O 2.676674 0.000000 18 H 2.256510 4.659365 0.000000 19 H 2.779774 3.650737 3.719454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087308 0.8305633 0.7002211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1313391042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216171959871E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.79D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.22D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.35D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002198944 0.002712863 -0.000949232 2 6 0.001690965 0.002319962 0.002575609 3 6 -0.003540642 -0.000583603 -0.006243955 4 6 -0.001062130 -0.007006648 -0.004800170 5 6 0.003728552 0.000676704 0.003665531 6 6 -0.000564897 -0.002676140 0.001746905 7 1 0.000493043 0.000006031 -0.000984948 8 1 0.000107632 -0.000029151 -0.000008208 9 1 0.000022909 0.000101785 0.000010800 10 6 0.018856958 0.001064453 -0.019425243 11 6 0.034258944 -0.015918413 -0.019914307 12 1 0.000229023 -0.000050220 0.000142928 13 1 0.000096500 0.000179728 0.000023282 14 1 -0.001654976 0.000895613 0.000844868 15 16 -0.012602375 -0.005996966 0.025571103 16 8 -0.034849128 0.024287471 0.017542002 17 8 -0.003906242 0.001699324 0.000950342 18 1 0.001819529 -0.001151431 -0.001549177 19 1 -0.000924722 -0.000531362 0.000801870 ------------------------------------------------------------------- Cartesian Forces: Max 0.034849128 RMS 0.010037946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005442 at pt 28 Maximum DWI gradient std dev = 0.003861409 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.85949 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564530 -1.149994 -0.213384 2 6 0 -1.461830 -1.381788 0.572080 3 6 0 -0.544014 -0.323063 0.871299 4 6 0 -0.804763 0.972033 0.352926 5 6 0 -1.958621 1.183340 -0.464958 6 6 0 -2.821288 0.148701 -0.738904 7 1 0 0.906019 -1.618216 1.823327 8 1 0 -3.257208 -1.957066 -0.453039 9 1 0 -1.254169 -2.376709 0.962838 10 6 0 0.729258 -0.607428 1.467215 11 6 0 0.239564 1.959017 0.450605 12 1 0 -2.136679 2.178066 -0.872354 13 1 0 -3.699954 0.299026 -1.362131 14 1 0 0.781361 2.085923 1.389586 15 16 0 1.996555 -0.274860 -0.221595 16 8 0 1.602336 1.210000 -0.367276 17 8 0 1.761625 -1.362475 -1.134219 18 1 0 0.150497 2.876061 -0.129911 19 1 0 1.162069 0.117222 2.152816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373546 0.000000 3 C 2.437793 1.432766 0.000000 4 C 2.814335 2.453617 1.419146 0.000000 5 C 2.423811 2.811073 2.460884 1.430027 0.000000 6 C 1.424326 2.430885 2.828656 2.436461 1.374670 7 H 4.051189 2.688536 2.164803 3.434857 4.614231 8 H 1.090231 2.145972 3.432967 3.904317 3.398327 9 H 2.146013 1.088891 2.174894 3.433370 3.899847 10 C 3.737355 2.490334 1.434294 2.467702 3.763620 11 C 4.239076 3.751063 2.449258 1.440242 2.504386 12 H 3.419544 3.900560 3.439848 2.174817 1.089567 13 H 2.169900 3.402279 3.916014 3.431689 2.149225 14 H 4.922972 4.210136 2.797937 2.198000 3.429503 15 S 4.644289 3.716939 2.766086 3.119647 4.222439 16 O 4.791244 4.121755 2.913961 2.523775 3.562396 17 O 4.428171 3.647258 3.227762 3.774635 4.557337 18 H 4.856692 4.606698 3.423326 2.184257 2.725058 19 H 4.592633 3.410367 2.178727 2.799773 4.210470 6 7 8 9 10 6 C 0.000000 7 H 4.855908 0.000000 8 H 2.169332 4.757008 0.000000 9 H 3.424833 2.445847 2.488569 0.000000 10 C 4.247948 1.086164 4.626101 2.705316 0.000000 11 C 3.749798 3.889103 5.327260 4.614341 2.803558 12 H 2.145884 5.562056 4.304734 4.989262 4.630999 13 H 1.087687 5.919286 2.472332 4.306611 5.333364 14 H 4.611114 3.731530 6.004254 4.923473 2.694973 15 S 4.864013 2.678728 5.521360 4.048192 2.137457 16 O 4.564308 3.644503 5.801106 4.774234 2.725925 17 O 4.841799 3.089425 5.099630 3.810687 2.898851 18 H 4.079322 4.958274 5.922499 5.546060 3.875625 19 H 4.922414 1.784900 5.533820 3.670688 1.087425 11 12 13 14 15 11 C 0.000000 12 H 2.728504 0.000000 13 H 4.643423 2.492890 0.000000 14 H 1.091483 3.693213 5.554019 0.000000 15 S 2.920458 4.850150 5.837840 3.105784 0.000000 16 O 1.757015 3.895188 5.471187 2.127863 1.543192 17 O 3.982543 5.272644 5.713263 4.384285 1.439091 18 H 1.088991 2.503916 4.794314 1.825151 3.653032 19 H 2.672217 4.927521 6.002263 2.145516 2.547141 16 17 18 19 16 O 0.000000 17 O 2.689090 0.000000 18 H 2.222597 4.644304 0.000000 19 H 2.781881 3.654254 3.720929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146996 0.8330014 0.7014188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3849070014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000019 -0.000040 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272581383567E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.52D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.04D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002506936 0.002905268 -0.000937011 2 6 0.001740206 0.002390380 0.002881892 3 6 -0.003329555 -0.001350629 -0.006766664 4 6 -0.000632564 -0.007025474 -0.005773026 5 6 0.003949478 0.000879228 0.004097383 6 6 -0.000643230 -0.002845901 0.002018240 7 1 0.000596634 -0.000012739 -0.001147558 8 1 0.000118099 -0.000038395 -0.000011544 9 1 0.000001548 0.000093775 0.000013481 10 6 0.020331301 0.001059492 -0.021445563 11 6 0.037754781 -0.018063141 -0.022226053 12 1 0.000243420 -0.000045577 0.000155769 13 1 0.000115310 0.000204315 0.000018637 14 1 -0.001822279 0.000990617 0.000731308 15 16 -0.013798542 -0.007004224 0.028806527 16 8 -0.038547595 0.027623685 0.019305594 17 8 -0.004513425 0.002052976 0.001144494 18 1 0.001890938 -0.001211171 -0.001609995 19 1 -0.000947589 -0.000602485 0.000744087 ------------------------------------------------------------------- Cartesian Forces: Max 0.038547595 RMS 0.011139672 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 = 0.000006596 at pt 28 Maximum DWI gradient std dev = 0.003242858 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.12518 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565869 -1.148480 -0.213841 2 6 0 -1.460943 -1.380577 0.573609 3 6 0 -0.545633 -0.323913 0.867721 4 6 0 -0.804955 0.968435 0.349757 5 6 0 -1.956567 1.183838 -0.462786 6 6 0 -2.821630 0.147235 -0.737808 7 1 0 0.909964 -1.618389 1.815905 8 1 0 -3.256499 -1.957329 -0.453111 9 1 0 -1.254255 -2.376196 0.962944 10 6 0 0.739873 -0.606937 1.455872 11 6 0 0.259386 1.949402 0.438766 12 1 0 -2.135202 2.177834 -0.871383 13 1 0 -3.699212 0.300332 -1.362011 14 1 0 0.770462 2.092230 1.394385 15 16 0 1.993818 -0.276267 -0.215816 16 8 0 1.587101 1.221035 -0.359673 17 8 0 1.759791 -1.361605 -1.133740 18 1 0 0.162019 2.868583 -0.139766 19 1 0 1.156510 0.113595 2.157244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376521 0.000000 3 C 2.435374 1.428577 0.000000 4 C 2.810657 2.449140 1.416227 0.000000 5 C 2.423413 2.809980 2.456481 1.425775 0.000000 6 C 1.420856 2.430123 2.824866 2.433957 1.377867 7 H 4.052420 2.687201 2.166445 3.432521 4.611064 8 H 1.090163 2.147282 3.429495 3.900610 3.399537 9 H 2.147660 1.088834 2.173264 3.429931 3.898692 10 C 3.742879 2.494092 1.441717 2.468154 3.762833 11 C 4.243211 3.750530 2.449494 1.450186 2.511838 12 H 3.417923 3.899348 3.436561 2.173335 1.089444 13 H 2.168367 3.403224 3.912346 3.428299 2.150814 14 H 4.921351 4.208709 2.801290 2.199113 3.422126 15 S 4.642360 3.711882 2.761365 3.114850 4.218820 16 O 4.783621 4.114605 2.905497 2.507794 3.545363 17 O 4.427524 3.645343 3.224535 3.769320 4.554204 18 H 4.856301 4.604158 3.421671 2.187518 2.726007 19 H 4.590315 3.404630 2.179810 2.800912 4.207283 6 7 8 9 10 6 C 0.000000 7 H 4.854243 0.000000 8 H 2.167799 4.756335 0.000000 9 H 3.423000 2.446560 2.487899 0.000000 10 C 4.250331 1.087010 4.630200 2.711051 0.000000 11 C 3.758296 3.879291 5.330988 4.612664 2.792892 12 H 2.147639 5.559304 4.304861 4.987987 4.630024 13 H 1.087758 5.918205 2.473687 4.306627 5.335642 14 H 4.607860 3.737089 6.002381 4.924678 2.700041 15 S 4.862136 2.665319 5.517980 4.043409 2.115719 16 O 4.553344 3.640602 5.794065 4.771026 2.712099 17 O 4.839708 3.080350 5.097186 3.809193 2.883721 18 H 4.082346 4.951463 5.922320 5.543420 3.867715 19 H 4.920168 1.782433 5.529677 3.665679 1.088428 11 12 13 14 15 11 C 0.000000 12 H 2.739110 0.000000 13 H 4.651100 2.492359 0.000000 14 H 1.093072 3.685636 5.548568 0.000000 15 S 2.896608 4.847802 5.835822 3.114343 0.000000 16 O 1.711973 3.877222 5.458707 2.121933 1.558213 17 O 3.960651 5.269480 5.710941 4.393082 1.440594 18 H 1.090446 2.507912 4.795717 1.823882 3.640241 19 H 2.669866 4.926361 5.999839 2.155454 2.546467 16 17 18 19 16 O 0.000000 17 O 2.701672 0.000000 18 H 2.189436 4.629832 0.000000 19 H 2.783290 3.656602 3.722261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206348 0.8354481 0.7025825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6449521598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333252496287E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.58D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002690019 0.002923462 -0.000795715 2 6 0.001647133 0.002280607 0.003043805 3 6 -0.002701387 -0.002141154 -0.007040537 4 6 0.000123806 -0.006658095 -0.006610878 5 6 0.003968964 0.001042397 0.004310680 6 6 -0.000679449 -0.002768983 0.002244538 7 1 0.000704275 -0.000040853 -0.001297909 8 1 0.000117559 -0.000043080 -0.000009221 9 1 -0.000029307 0.000078111 0.000022703 10 6 0.020867472 0.000927331 -0.022722837 11 6 0.039136748 -0.019371504 -0.023482114 12 1 0.000246217 -0.000034378 0.000167585 13 1 0.000127609 0.000224883 0.000020948 14 1 -0.001877404 0.001012277 0.000525406 15 16 -0.014641138 -0.007569161 0.031237691 16 8 -0.040259691 0.029467189 0.020011426 17 8 -0.005025502 0.002536518 0.001372081 18 1 0.001859018 -0.001211873 -0.001602735 19 1 -0.000894905 -0.000653695 0.000605082 ------------------------------------------------------------------- Cartesian Forces: Max 0.040259691 RMS 0.011720116 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 = 0.000007093 at pt 19 Maximum DWI gradient std dev = 0.002857830 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.39087 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567241 -1.147029 -0.214188 2 6 0 -1.460152 -1.379487 0.575151 3 6 0 -0.546812 -0.325134 0.864136 4 6 0 -0.804700 0.965176 0.346278 5 6 0 -1.954592 1.184394 -0.460609 6 6 0 -2.821972 0.145898 -0.736634 7 1 0 0.914454 -1.618754 1.807802 8 1 0 -3.255840 -1.957592 -0.453147 9 1 0 -1.254542 -2.375804 0.963125 10 6 0 0.750312 -0.606552 1.444313 11 6 0 0.278924 1.939583 0.426841 12 1 0 -2.133769 2.177687 -0.870359 13 1 0 -3.698440 0.301720 -1.361859 14 1 0 0.759728 2.098331 1.397603 15 16 0 1.991016 -0.277710 -0.209781 16 8 0 1.571950 1.232225 -0.352181 17 8 0 1.757821 -1.360547 -1.133181 18 1 0 0.172798 2.861421 -0.149162 19 1 0 1.151567 0.109780 2.160549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379397 0.000000 3 C 2.433193 1.424557 0.000000 4 C 2.807505 2.445290 1.414066 0.000000 5 C 2.423138 2.809048 2.452645 1.421751 0.000000 6 C 1.417568 2.429430 2.821469 2.431728 1.380946 7 H 4.053784 2.686156 2.167777 3.430486 4.608118 8 H 1.090084 2.148510 3.426220 3.897402 3.400791 9 H 2.149216 1.088782 2.171618 3.427098 3.897704 10 C 3.748186 2.497803 1.448562 2.468617 3.762010 11 C 4.247204 3.750014 2.449900 1.459521 2.519220 12 H 3.416460 3.898300 3.433805 2.171822 1.089326 13 H 2.166941 3.404173 3.909061 3.425147 2.152294 14 H 4.919243 4.207078 2.804428 2.199263 3.414054 15 S 4.640414 3.706830 2.756105 3.109661 4.215268 16 O 4.776274 4.107874 2.897231 2.491511 3.528533 17 O 4.426771 3.643365 3.220666 3.763549 4.550944 18 H 4.855895 4.601788 3.420343 2.190139 2.726758 19 H 4.587862 3.398894 2.180442 2.801832 4.203985 6 7 8 9 10 6 C 0.000000 7 H 4.852734 0.000000 8 H 2.166398 4.755844 0.000000 9 H 3.421257 2.447682 2.487151 0.000000 10 C 4.252520 1.087942 4.634103 2.716842 0.000000 11 C 3.766501 3.869459 5.334502 4.611039 2.782132 12 H 2.149343 5.556723 4.305072 4.986881 4.628997 13 H 1.087834 5.917243 2.475105 4.306660 5.337691 14 H 4.603860 3.742849 6.000047 4.925843 2.705303 15 S 4.860233 2.651042 5.514592 4.038731 2.093683 16 O 4.542517 3.636744 5.787286 4.768329 2.698811 17 O 4.837472 3.070394 5.094675 3.807831 2.868285 18 H 4.085075 4.944868 5.922065 5.541029 3.859990 19 H 4.917722 1.780023 5.525457 3.660780 1.089556 11 12 13 14 15 11 C 0.000000 12 H 2.749638 0.000000 13 H 4.658483 2.491790 0.000000 14 H 1.094875 3.677264 5.542354 0.000000 15 S 2.872791 4.845532 5.833775 3.121749 0.000000 16 O 1.667077 3.859373 5.446310 2.114613 1.573466 17 O 3.938485 5.266180 5.708433 4.400556 1.442076 18 H 1.092166 2.511547 4.796789 1.821887 3.628185 19 H 2.667475 4.925045 5.997230 2.165631 2.544265 16 17 18 19 16 O 0.000000 17 O 2.714217 0.000000 18 H 2.157110 4.615800 0.000000 19 H 2.783957 3.657603 3.723476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266338 0.8379314 0.7037265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9151084152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395240128057E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.35D-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 -0.002750276 0.002796217 -0.000539766 2 6 0.001438491 0.002018573 0.003066675 3 6 -0.001774877 -0.002843966 -0.007144111 4 6 0.001083265 -0.006083431 -0.007267289 5 6 0.003823083 0.001150061 0.004314266 6 6 -0.000676381 -0.002474408 0.002426916 7 1 0.000804118 -0.000077513 -0.001424151 8 1 0.000105250 -0.000041617 -0.000000243 9 1 -0.000066717 0.000057621 0.000039324 10 6 0.020587875 0.000669292 -0.023281111 11 6 0.038252783 -0.019606129 -0.023551804 12 1 0.000238257 -0.000018069 0.000180447 13 1 0.000131844 0.000240909 0.000031996 14 1 -0.001825522 0.000967638 0.000272543 15 16 -0.015106580 -0.007710241 0.032845615 16 8 -0.039763442 0.029657401 0.019529102 17 8 -0.005443067 0.003134488 0.001622841 18 1 0.001723926 -0.001151451 -0.001535586 19 1 -0.000782028 -0.000685376 0.000414334 ------------------------------------------------------------------- Cartesian Forces: Max 0.039763442 RMS 0.011747321 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= -0.0023859543 Current lowest Hessian eigenvalue = 0.0002664903 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007307 at pt 19 Maximum DWI gradient std dev = 0.002619412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.65655 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568652 -1.145635 -0.214385 2 6 0 -1.459471 -1.378533 0.576714 3 6 0 -0.547487 -0.326723 0.860430 4 6 0 -0.803916 0.962156 0.342415 5 6 0 -1.952675 1.185003 -0.458420 6 6 0 -2.822313 0.144724 -0.735344 7 1 0 0.919631 -1.619375 1.798789 8 1 0 -3.255274 -1.957830 -0.453104 9 1 0 -1.255077 -2.375533 0.963438 10 6 0 0.760713 -0.606318 1.432319 11 6 0 0.297971 1.929673 0.414865 12 1 0 -2.132372 2.177647 -0.869217 13 1 0 -3.697651 0.303232 -1.361606 14 1 0 0.749246 2.104161 1.399254 15 16 0 1.988085 -0.279183 -0.203344 16 8 0 1.557005 1.243477 -0.344905 17 8 0 1.755652 -1.359211 -1.132506 18 1 0 0.182748 2.854596 -0.158227 19 1 0 1.147310 0.105703 2.162671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382158 0.000000 3 C 2.431245 1.420744 0.000000 4 C 2.804836 2.442022 1.412552 0.000000 5 C 2.422984 2.808285 2.449333 1.417973 0.000000 6 C 1.414485 2.428815 2.818437 2.429750 1.383884 7 H 4.055295 2.685443 2.168849 3.428694 4.605396 8 H 1.089998 2.149654 3.423155 3.894653 3.402085 9 H 2.150673 1.088734 2.170004 3.424818 3.896888 10 C 3.753288 2.501519 1.454860 2.469021 3.761144 11 C 4.251000 3.749536 2.450438 1.468159 2.526375 12 H 3.415165 3.897425 3.431531 2.170315 1.089214 13 H 2.165634 3.405123 3.906126 3.422218 2.153649 14 H 4.916651 4.205255 2.807320 2.198499 3.405318 15 S 4.638395 3.701716 2.750091 3.103875 4.211709 16 O 4.769271 4.101640 2.889161 2.474974 3.512002 17 O 4.425852 3.641267 3.215941 3.757063 4.547428 18 H 4.855430 4.599609 3.419312 2.192140 2.727213 19 H 4.585261 3.393159 2.180634 2.802521 4.200585 6 7 8 9 10 6 C 0.000000 7 H 4.851393 0.000000 8 H 2.165143 4.755565 0.000000 9 H 3.419617 2.449274 2.486333 0.000000 10 C 4.254515 1.088963 4.637839 2.722752 0.000000 11 C 3.774280 3.859721 5.337751 4.609521 2.771388 12 H 2.150980 5.554310 4.305371 4.985952 4.627901 13 H 1.087909 5.916402 2.476585 4.306713 5.339505 14 H 4.599123 3.748784 5.997265 4.926957 2.710705 15 S 4.858255 2.635573 5.511174 4.034124 2.070954 16 O 4.531901 3.632850 5.780839 4.766215 2.685954 17 O 4.835010 3.059266 5.092083 3.806624 2.852206 18 H 4.087402 4.938555 5.921687 5.538928 3.852506 19 H 4.915070 1.777679 5.521158 3.655975 1.090801 11 12 13 14 15 11 C 0.000000 12 H 2.759877 0.000000 13 H 4.665421 2.491180 0.000000 14 H 1.096868 3.668117 5.535395 0.000000 15 S 2.849160 4.843301 5.831670 3.127838 0.000000 16 O 1.622739 3.841755 5.434074 2.106025 1.588825 17 O 3.916114 5.262643 5.705674 4.406542 1.443547 18 H 1.094164 2.514666 4.797403 1.819291 3.616884 19 H 2.665158 4.923577 5.994431 2.176027 2.540289 16 17 18 19 16 O 0.000000 17 O 2.726493 0.000000 18 H 2.125826 4.602110 0.000000 19 H 2.783939 3.657082 3.724696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327974 0.8404809 0.7048604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1983021930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000026 -0.000046 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455520707825E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002700499 0.002561264 -0.000189938 2 6 0.001150150 0.001640349 0.002963685 3 6 -0.000676005 -0.003391222 -0.007151443 4 6 0.002094465 -0.005455341 -0.007712783 5 6 0.003549454 0.001191397 0.004127982 6 6 -0.000641933 -0.002009267 0.002568604 7 1 0.000883615 -0.000121924 -0.001515433 8 1 0.000080975 -0.000032797 0.000016346 9 1 -0.000107380 0.000035157 0.000063538 10 6 0.019624214 0.000291910 -0.023148667 11 6 0.035062555 -0.018570030 -0.022354071 12 1 0.000220560 0.000001781 0.000195952 13 1 0.000126816 0.000251886 0.000052845 14 1 -0.001683757 0.000871863 0.000019856 15 16 -0.015136906 -0.007493555 0.033623536 16 8 -0.036933488 0.028142131 0.017775400 17 8 -0.005775531 0.003816980 0.001879869 18 1 0.001490959 -0.001029842 -0.001417055 19 1 -0.000628264 -0.000700742 0.000201775 ------------------------------------------------------------------- Cartesian Forces: Max 0.036933488 RMS 0.011217877 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 = 0.000007432 at pt 29 Maximum DWI gradient std dev = 0.002559203 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.92222 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570126 -1.144279 -0.214381 2 6 0 -1.458911 -1.377736 0.578315 3 6 0 -0.547575 -0.328706 0.856429 4 6 0 -0.802513 0.959237 0.338044 5 6 0 -1.950784 1.185664 -0.456204 6 6 0 -2.822656 0.143750 -0.733877 7 1 0 0.925669 -1.620364 1.788551 8 1 0 -3.254861 -1.957998 -0.452917 9 1 0 -1.255929 -2.375388 0.963965 10 6 0 0.771274 -0.606305 1.419585 11 6 0 0.316207 1.919887 0.402913 12 1 0 -2.131004 2.177742 -0.867862 13 1 0 -3.696868 0.304925 -1.361159 14 1 0 0.739027 2.109721 1.399401 15 16 0 1.984955 -0.280704 -0.196293 16 8 0 1.542483 1.254688 -0.338021 17 8 0 1.753176 -1.357465 -1.131670 18 1 0 0.191682 2.848184 -0.167091 19 1 0 1.143800 0.101216 2.163546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384799 0.000000 3 C 2.429507 1.417160 0.000000 4 C 2.802571 2.439268 1.411564 0.000000 5 C 2.422952 2.807701 2.446491 1.414435 0.000000 6 C 1.411619 2.428285 2.815720 2.427964 1.386667 7 H 4.056966 2.685099 2.169719 3.427087 4.602901 8 H 1.089909 2.150717 3.420289 3.892286 3.403416 9 H 2.152031 1.088685 2.168463 3.423022 3.896253 10 C 3.758220 2.505307 1.460675 2.469304 3.760232 11 C 4.254536 3.749149 2.451115 1.476005 2.533064 12 H 3.414043 3.896737 3.429680 2.168837 1.089110 13 H 2.164450 3.406077 3.903489 3.419460 2.154867 14 H 4.913583 4.203268 2.809998 2.196915 3.395914 15 S 4.636254 3.696445 2.743034 3.097248 4.208067 16 O 4.762760 4.096058 2.881352 2.458325 3.495947 17 O 4.424682 3.638951 3.210037 3.749495 4.543466 18 H 4.854852 4.597661 3.418586 2.193561 2.727219 19 H 4.582471 3.387382 2.180398 2.802997 4.197090 6 7 8 9 10 6 C 0.000000 7 H 4.850225 0.000000 8 H 2.164044 4.755524 0.000000 9 H 3.418092 2.451402 2.485457 0.000000 10 C 4.256327 1.090086 4.641455 2.728881 0.000000 11 C 3.781456 3.850300 5.340689 4.608228 2.760861 12 H 2.152546 5.552062 4.305761 4.985211 4.626722 13 H 1.087983 5.915679 2.478123 4.306792 5.341084 14 H 4.593636 3.754971 5.994043 4.928047 2.716292 15 S 4.856159 2.618469 5.507708 4.029544 2.046973 16 O 4.521650 3.628869 5.774865 4.764842 2.673431 17 O 4.832197 3.046567 5.089380 3.805597 2.835008 18 H 4.089186 4.932666 5.921127 5.537199 3.845383 19 H 4.912193 1.775399 5.516744 3.651199 1.092172 11 12 13 14 15 11 C 0.000000 12 H 2.769513 0.000000 13 H 4.671704 2.490525 0.000000 14 H 1.099000 3.658167 5.527670 0.000000 15 S 2.826016 4.841082 5.829492 3.132523 0.000000 16 O 1.579629 3.824562 5.422145 2.096487 1.604149 17 O 3.893695 5.258720 5.702559 4.410917 1.445014 18 H 1.096425 2.517031 4.797373 1.816263 3.606469 19 H 2.663137 4.921965 5.991419 2.186744 2.534214 16 17 18 19 16 O 0.000000 17 O 2.738176 0.000000 18 H 2.095975 4.588699 0.000000 19 H 2.783394 3.654796 3.726155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392429 0.8431311 0.7059895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4968747641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511129388926E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002556478 0.002254958 0.000233593 2 6 0.000818591 0.001180550 0.002745577 3 6 0.000484729 -0.003753925 -0.007115800 4 6 0.003004607 -0.004875446 -0.007920300 5 6 0.003173071 0.001156894 0.003768337 6 6 -0.000588033 -0.001425568 0.002670313 7 1 0.000929591 -0.000173735 -0.001561063 8 1 0.000044461 -0.000015651 0.000042069 9 1 -0.000147919 0.000013216 0.000095016 10 6 0.018066376 -0.000197391 -0.022318366 11 6 0.029631909 -0.016138988 -0.019865519 12 1 0.000193733 0.000023676 0.000215035 13 1 0.000111006 0.000256974 0.000084266 14 1 -0.001474176 0.000743506 -0.000191502 15 16 -0.014627577 -0.006995501 0.033531759 16 8 -0.031746756 0.024956890 0.014728094 17 8 -0.006034669 0.004544374 0.002118718 18 1 0.001170939 -0.000850408 -0.001254651 19 1 -0.000453406 -0.000704424 -0.000005573 ------------------------------------------------------------------- Cartesian Forces: Max 0.033531759 RMS 0.010158144 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 = 0.000007433 at pt 29 Maximum DWI gradient std dev = 0.002786888 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 3.18784 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571704 -1.142931 -0.214082 2 6 0 -1.458484 -1.377133 0.579982 3 6 0 -0.546927 -0.331170 0.851849 4 6 0 -0.800375 0.956229 0.332960 5 6 0 -1.948883 1.186374 -0.453940 6 6 0 -2.823015 0.143030 -0.732135 7 1 0 0.932803 -1.621920 1.776606 8 1 0 -3.254716 -1.958024 -0.452458 9 1 0 -1.257208 -2.375380 0.964839 10 6 0 0.782256 -0.606641 1.405685 11 6 0 0.333072 1.910616 0.391138 12 1 0 -2.129669 2.178021 -0.866139 13 1 0 -3.696139 0.306888 -1.360360 14 1 0 0.729006 2.115074 1.398123 15 16 0 1.981552 -0.282306 -0.188303 16 8 0 1.528790 1.265694 -0.331851 17 8 0 1.750213 -1.355099 -1.130602 18 1 0 0.199245 2.842349 -0.175891 19 1 0 1.141115 0.096046 2.163063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387317 0.000000 3 C 2.427939 1.413820 0.000000 4 C 2.800595 2.436946 1.410985 0.000000 5 C 2.423035 2.807322 2.444076 1.411116 0.000000 6 C 1.408983 2.427858 2.813263 2.426271 1.389268 7 H 4.058798 2.685160 2.170441 3.425620 4.600648 8 H 1.089819 2.151701 3.417601 3.890186 3.404768 9 H 2.153297 1.088634 2.167040 3.421635 3.895824 10 C 3.763018 2.509255 1.466065 2.469418 3.759286 11 C 4.257718 3.748951 2.451991 1.482883 2.538897 12 H 3.413106 3.896265 3.428206 2.167404 1.089016 13 H 2.163396 3.407045 3.901092 3.416786 2.155921 14 H 4.910040 4.201188 2.812567 2.194653 3.385810 15 S 4.633949 3.690902 2.734504 3.089466 4.204272 16 O 4.757036 4.091428 2.873974 2.441875 3.480719 17 O 4.423120 3.636251 3.202405 3.740287 4.538752 18 H 4.854078 4.596025 3.418223 2.194452 2.726540 19 H 4.579400 3.381467 2.179743 2.803314 4.193519 6 7 8 9 10 6 C 0.000000 7 H 4.849227 0.000000 8 H 2.163103 4.755735 0.000000 9 H 3.416704 2.454143 2.484543 0.000000 10 C 4.257965 1.091347 4.645006 2.735361 0.000000 11 C 3.787741 3.841616 5.343244 4.607374 2.750938 12 H 2.154036 5.549990 4.306243 4.984690 4.625455 13 H 1.088054 5.915062 2.479711 4.306913 5.342430 14 H 4.587353 3.761636 5.990394 4.929195 2.722247 15 S 4.853919 2.599097 5.504209 4.024955 2.020965 16 O 4.512073 3.624791 5.769648 4.764516 2.661200 17 O 4.828828 3.031701 5.086523 3.804791 2.816004 18 H 4.090206 4.927479 5.920298 5.535994 3.838857 19 H 4.909043 1.773176 5.512122 3.646319 1.093696 11 12 13 14 15 11 C 0.000000 12 H 2.778011 0.000000 13 H 4.676989 2.489823 0.000000 14 H 1.101175 3.647310 5.519119 0.000000 15 S 2.803952 4.838885 5.827267 3.135769 0.000000 16 O 1.538954 3.808166 5.410824 2.086603 1.619230 17 O 3.871547 5.254176 5.698924 4.413549 1.446489 18 H 1.098889 2.518257 4.796410 1.813035 3.597255 19 H 2.661826 4.920235 5.988154 2.198053 2.525550 16 17 18 19 16 O 0.000000 17 O 2.748743 0.000000 18 H 2.068297 4.575538 0.000000 19 H 2.782618 3.650349 3.728270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461146 0.8459230 0.7071103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8119818772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 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) = -0.559393256607E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.48D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002335408 0.001909338 0.000711793 2 6 0.000480630 0.000670229 0.002414951 3 6 0.001605935 -0.003927412 -0.007064498 4 6 0.003667496 -0.004387859 -0.007851452 5 6 0.002702231 0.001036783 0.003243100 6 6 -0.000533548 -0.000780270 0.002726350 7 1 0.000926404 -0.000233194 -0.001547916 8 1 -0.000005020 0.000010541 0.000079594 9 1 -0.000184606 -0.000006112 0.000132457 10 6 0.015940656 -0.000792875 -0.020714425 11 6 0.022264152 -0.012355727 -0.016199506 12 1 0.000157605 0.000046001 0.000237363 13 1 0.000081919 0.000254490 0.000126896 14 1 -0.001219525 0.000602423 -0.000330944 15 16 -0.013414234 -0.006275673 0.032456454 16 8 -0.024412612 0.020290736 0.010514470 17 8 -0.006228822 0.005263647 0.002302424 18 1 0.000784949 -0.000623809 -0.001055927 19 1 -0.000278202 -0.000701257 -0.000181185 ------------------------------------------------------------------- Cartesian Forces: Max 0.032456454 RMS 0.008656421 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003420012 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 = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 3.45333 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573457 -1.141546 -0.213315 2 6 0 -1.458218 -1.376807 0.581730 3 6 0 -0.545279 -0.334286 0.846236 4 6 0 -0.797339 0.952875 0.326858 5 6 0 -1.946952 1.187119 -0.451628 6 6 0 -2.823426 0.142658 -0.729960 7 1 0 0.941278 -1.624423 1.762293 8 1 0 -3.255076 -1.957760 -0.451456 9 1 0 -1.259101 -2.375538 0.966293 10 6 0 0.793909 -0.607574 1.390126 11 6 0 0.347532 1.902592 0.379851 12 1 0 -2.128409 2.178570 -0.863790 13 1 0 -3.695596 0.309245 -1.358910 14 1 0 0.719109 2.120363 1.395509 15 16 0 1.977840 -0.284042 -0.178913 16 8 0 1.516725 1.276183 -0.326989 17 8 0 1.746448 -1.351763 -1.129202 18 1 0 0.204765 2.837417 -0.184740 19 1 0 1.139363 0.089709 2.161082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389677 0.000000 3 C 2.426483 1.410769 0.000000 4 C 2.798747 2.434983 1.410699 0.000000 5 C 2.423217 2.807207 2.442091 1.408020 0.000000 6 C 1.406622 2.427570 2.811017 2.424530 1.391609 7 H 4.060734 2.685633 2.171052 3.424285 4.598705 8 H 1.089735 2.152598 3.415065 3.888193 3.406091 9 H 2.154470 1.088576 2.165794 3.420590 3.895660 10 C 3.767665 2.513424 1.471029 2.469334 3.758364 11 C 4.260375 3.749126 2.453212 1.488455 2.543209 12 H 3.412382 3.896074 3.427088 2.166037 1.088935 13 H 2.162494 3.408037 3.898884 3.414084 2.156752 14 H 4.906052 4.199189 2.815258 2.191952 3.375017 15 S 4.631501 3.684998 2.723892 3.080160 4.200319 16 O 4.752675 4.088326 2.867391 2.426300 3.467062 17 O 4.420930 3.632878 3.192121 3.728582 4.532796 18 H 4.852987 4.594853 3.418359 2.194867 2.724812 19 H 4.575891 3.375270 2.178672 2.803613 4.189976 6 7 8 9 10 6 C 0.000000 7 H 4.848391 0.000000 8 H 2.162323 4.756174 0.000000 9 H 3.415508 2.457531 2.483640 0.000000 10 C 4.259427 1.092798 4.648516 2.742295 0.000000 11 C 3.792627 3.834516 5.345294 4.607340 2.742415 12 H 2.155434 5.548157 4.306811 4.984455 4.624141 13 H 1.088123 5.914523 2.481299 4.307103 5.343539 14 H 4.580228 3.769259 5.986360 4.930585 2.728968 15 S 4.851585 2.576696 5.500820 4.020403 1.992046 16 O 4.503795 3.620739 5.765757 4.765800 2.649431 17 O 4.824566 3.013866 5.083485 3.804280 2.794310 18 H 4.090102 4.923556 5.919068 5.535583 3.833439 19 H 4.905571 1.771022 5.507139 3.641098 1.095407 11 12 13 14 15 11 C 0.000000 12 H 2.784437 0.000000 13 H 4.680697 2.489095 0.000000 14 H 1.103202 3.635406 5.509681 0.000000 15 S 2.784150 4.836816 5.825140 3.137574 0.000000 16 O 1.503005 3.793344 5.400752 2.077458 1.633663 17 O 3.850330 5.248639 5.694521 4.414210 1.447972 18 H 1.101382 2.517716 4.794074 1.809945 3.589893 19 H 2.662016 4.918488 5.984595 2.210491 2.513625 16 17 18 19 16 O 0.000000 17 O 2.757249 0.000000 18 H 2.044242 4.562678 0.000000 19 H 2.782197 3.643126 3.731790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535590 0.8488863 0.7081971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1404777775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598463376047E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002063277 0.001555175 0.001218042 2 6 0.000180133 0.000143770 0.001965938 3 6 0.002562022 -0.003916105 -0.006990198 4 6 0.003949614 -0.003974970 -0.007453222 5 6 0.002137090 0.000824790 0.002559817 6 6 -0.000511592 -0.000150315 0.002721483 7 1 0.000853613 -0.000300392 -0.001457557 8 1 -0.000068225 0.000045382 0.000132906 9 1 -0.000212302 -0.000021042 0.000171650 10 6 0.013219867 -0.001485052 -0.018173256 11 6 0.013855793 -0.007658919 -0.011808766 12 1 0.000111717 0.000065925 0.000259771 13 1 0.000035879 0.000241384 0.000180564 14 1 -0.000942760 0.000469489 -0.000384608 15 16 -0.011272608 -0.005352684 0.030178947 16 8 -0.015728709 0.014692328 0.005635288 17 8 -0.006354470 0.005894293 0.002370990 18 1 0.000377611 -0.000377412 -0.000834182 19 1 -0.000129395 -0.000695645 -0.000293606 ------------------------------------------------------------------- Cartesian Forces: Max 0.030178947 RMS 0.006926811 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 = 0.000005854 at pt 33 Maximum DWI gradient std dev = 0.004437231 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 = 0.26513 NET REACTION COORDINATE UP TO THIS POINT = 3.71845 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575476 -1.140085 -0.211780 2 6 0 -1.458143 -1.376921 0.583491 3 6 0 -0.542270 -0.338282 0.838968 4 6 0 -0.793278 0.948901 0.319438 5 6 0 -1.945051 1.187832 -0.449376 6 6 0 -2.823987 0.142770 -0.727143 7 1 0 0.950961 -1.628536 1.745149 8 1 0 -3.256420 -1.956937 -0.449346 9 1 0 -1.261842 -2.375906 0.968655 10 6 0 0.806091 -0.609566 1.372867 11 6 0 0.357953 1.896993 0.369598 12 1 0 -2.127382 2.179499 -0.860468 13 1 0 -3.695585 0.312098 -1.356272 14 1 0 0.709442 2.125782 1.391657 15 16 0 1.974013 -0.285917 -0.167722 16 8 0 1.507674 1.285555 -0.324354 17 8 0 1.741426 -1.346951 -1.127383 18 1 0 0.207207 2.833925 -0.193637 19 1 0 1.138552 0.081466 2.157709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391755 0.000000 3 C 2.425054 1.408142 0.000000 4 C 2.796835 2.433355 1.410587 0.000000 5 C 2.423445 2.807463 2.440625 1.405256 0.000000 6 C 1.404661 2.427499 2.808976 2.422593 1.393498 7 H 4.062501 2.686362 2.171556 3.423186 4.597255 8 H 1.089665 2.153363 3.412684 3.886128 3.407236 9 H 2.155531 1.088511 2.164836 3.419850 3.895871 10 C 3.771943 2.517678 1.475371 2.469112 3.757658 11 C 4.262258 3.749995 2.455028 1.492222 2.545085 12 H 3.411923 3.896282 3.426351 2.164805 1.088873 13 H 2.161791 3.409049 3.896854 3.411291 2.157253 14 H 4.901794 4.197676 2.818485 2.189263 3.363850 15 S 4.629190 3.678900 2.710691 3.069202 4.196466 16 O 4.750633 4.087668 2.862243 2.412920 3.456370 17 O 4.417778 3.628392 3.177926 3.713348 4.524923 18 H 4.851433 4.594403 3.419193 2.194887 2.721624 19 H 4.571725 3.368661 2.177253 2.804221 4.186830 6 7 8 9 10 6 C 0.000000 7 H 4.847678 0.000000 8 H 2.161698 4.756649 0.000000 9 H 3.414638 2.461301 2.482862 0.000000 10 C 4.260694 1.094477 4.651867 2.749489 0.000000 11 C 3.795376 3.830555 5.346694 4.608716 2.736825 12 H 2.156687 5.546761 4.307418 4.984632 4.622978 13 H 1.088191 5.913988 2.482720 4.307406 5.344413 14 H 4.572392 3.778649 5.982136 4.932554 2.737120 15 S 4.849488 2.551144 5.498096 4.016238 1.960155 16 O 4.497942 3.617277 5.764197 4.769527 2.638989 17 O 4.818968 2.992585 5.080382 3.804174 2.769448 18 H 4.088408 4.921952 5.917301 5.536367 3.830173 19 H 4.901821 1.769040 5.501600 3.635164 1.097284 11 12 13 14 15 11 C 0.000000 12 H 2.787429 0.000000 13 H 4.682060 2.488427 0.000000 14 H 1.104760 3.622502 5.499530 0.000000 15 S 2.768657 4.835247 5.823626 3.138009 0.000000 16 O 1.475562 3.781559 5.393179 2.070713 1.646672 17 O 3.831204 5.241638 5.689105 4.412532 1.449428 18 H 1.103540 2.514606 4.789897 1.807447 3.585483 19 H 2.665111 4.917058 5.980814 2.224905 2.498118 16 17 18 19 16 O 0.000000 17 O 2.762170 0.000000 18 H 2.026265 4.550322 0.000000 19 H 2.783293 3.632584 3.737949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615604 0.8519563 0.7091682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4662086284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000020 -0.000065 -0.000246 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628198581825E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001797121 0.001227103 0.001693931 2 6 -0.000026872 -0.000341181 0.001399529 3 6 0.003153172 -0.003722915 -0.006824965 4 6 0.003776880 -0.003557362 -0.006703274 5 6 0.001508394 0.000535802 0.001768497 6 6 -0.000574657 0.000343732 0.002636145 7 1 0.000691868 -0.000370825 -0.001271769 8 1 -0.000142625 0.000084282 0.000204368 9 1 -0.000223015 -0.000030313 0.000200726 10 6 0.009937016 -0.002228162 -0.014550033 11 6 0.006353692 -0.003211803 -0.007744058 12 1 0.000058272 0.000077579 0.000272328 13 1 -0.000029181 0.000214309 0.000241240 14 1 -0.000673470 0.000365129 -0.000367307 15 16 -0.008044800 -0.004193967 0.026472996 16 8 -0.007577163 0.009349093 0.001260515 17 8 -0.006380499 0.006315417 0.002237028 18 1 0.000035642 -0.000166966 -0.000622322 19 1 -0.000045532 -0.000688952 -0.000303573 ------------------------------------------------------------------- Cartesian Forces: Max 0.026472996 RMS 0.005315480 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 = 0.000003893 at pt 33 Maximum DWI gradient std dev = 0.004978696 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 = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 3.98293 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577875 -1.138556 -0.209142 2 6 0 -1.458252 -1.377682 0.584990 3 6 0 -0.537790 -0.343236 0.829631 4 6 0 -0.788343 0.944235 0.310739 5 6 0 -1.943375 1.188361 -0.447470 6 6 0 -2.824920 0.143434 -0.723546 7 1 0 0.960498 -1.635050 1.726037 8 1 0 -3.259482 -1.955231 -0.445220 9 1 0 -1.265487 -2.376534 0.972069 10 6 0 0.817604 -0.613232 1.355455 11 6 0 0.363309 1.894681 0.360686 12 1 0 -2.126896 2.180815 -0.856022 13 1 0 -3.696767 0.315358 -1.351739 14 1 0 0.700478 2.131499 1.386647 15 16 0 1.970822 -0.287750 -0.155028 16 8 0 1.502873 1.293215 -0.324560 17 8 0 1.734751 -1.340228 -1.125232 18 1 0 0.205997 2.832187 -0.202573 19 1 0 1.138039 0.070598 2.154078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393335 0.000000 3 C 2.423536 1.406122 0.000000 4 C 2.794765 2.432137 1.410534 0.000000 5 C 2.423620 2.808184 2.439763 1.403060 0.000000 6 C 1.403261 2.427724 2.807164 2.420470 1.394709 7 H 4.063435 2.686741 2.171910 3.422605 4.596549 8 H 1.089624 2.153909 3.410481 3.883929 3.407978 9 H 2.156435 1.088436 2.164286 3.419434 3.896550 10 C 3.775342 2.521413 1.478676 2.469048 3.757563 11 C 4.263307 3.751900 2.457674 1.494037 2.544169 12 H 3.411752 3.896986 3.426006 2.163836 1.088834 13 H 2.161322 3.410023 3.895029 3.408555 2.157364 14 H 4.897693 4.197276 2.822745 2.187182 3.353126 15 S 4.627898 3.673436 2.695508 3.057404 4.193491 16 O 4.751771 4.090139 2.859097 2.403136 3.450033 17 O 4.413461 3.622366 3.159102 3.694156 4.514614 18 H 4.849411 4.594887 3.420815 2.194668 2.716973 19 H 4.566713 3.361588 2.175734 2.805724 4.184801 6 7 8 9 10 6 C 0.000000 7 H 4.846942 0.000000 8 H 2.161181 4.756585 0.000000 9 H 3.414262 2.464401 2.482382 0.000000 10 C 4.261781 1.096295 4.654678 2.755992 0.000000 11 C 3.795686 3.831425 5.347515 4.611946 2.735978 12 H 2.157708 5.546157 4.307944 4.985316 4.622489 13 H 1.088256 5.913282 2.483661 4.307840 5.345159 14 H 4.564400 3.790738 5.978159 4.935510 2.747406 15 S 4.848534 2.524753 5.497344 4.013361 1.928058 16 O 4.495662 3.615779 5.766020 4.776204 2.631840 17 O 4.811778 2.969196 5.077697 3.804475 2.742898 18 H 4.085005 4.923923 5.915048 5.538577 3.830461 19 H 4.898068 1.767477 5.495318 3.628021 1.099135 11 12 13 14 15 11 C 0.000000 12 H 2.786283 0.000000 13 H 4.680905 2.488002 0.000000 14 H 1.105605 3.609161 5.489343 0.000000 15 S 2.759178 4.834925 5.823867 3.137404 0.000000 16 O 1.459428 3.774322 5.389578 2.067556 1.657459 17 O 3.814897 5.232832 5.682751 4.408191 1.450771 18 H 1.104955 2.508720 4.783992 1.805851 3.584812 19 H 2.672777 4.916657 5.977123 2.242259 2.480707 16 17 18 19 16 O 0.000000 17 O 2.762221 0.000000 18 H 2.016235 4.538440 0.000000 19 H 2.787749 3.619443 3.748184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696894 0.8548496 0.7098769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7557721378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000097 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 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) = -0.650379436094E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001636292 0.000951175 0.002037011 2 6 -0.000110128 -0.000698254 0.000762153 3 6 0.003165620 -0.003359278 -0.006421501 4 6 0.003253393 -0.003054863 -0.005734273 5 6 0.000929372 0.000226899 0.001012779 6 6 -0.000761788 0.000578945 0.002479765 7 1 0.000455273 -0.000425258 -0.001004656 8 1 -0.000216079 0.000115521 0.000284689 9 1 -0.000208556 -0.000034600 0.000198324 10 6 0.006457890 -0.002875225 -0.010145718 11 6 0.001897012 -0.000477206 -0.005177239 12 1 0.000008368 0.000072347 0.000258530 13 1 -0.000104553 0.000176107 0.000297555 14 1 -0.000452685 0.000296207 -0.000327291 15 16 -0.004063105 -0.002793645 0.021568298 16 8 -0.002172393 0.005597662 -0.001264040 17 8 -0.006236641 0.006431010 0.001846171 18 1 -0.000145632 -0.000051770 -0.000474782 19 1 -0.000059078 -0.000675773 -0.000195773 ------------------------------------------------------------------- Cartesian Forces: Max 0.021568298 RMS 0.004040335 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 = 0.000002031 at pt 33 Maximum DWI gradient std dev = 0.004030630 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26427 NET REACTION COORDINATE UP TO THIS POINT = 4.24721 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.580907 -1.137009 -0.205226 2 6 0 -1.458488 -1.379193 0.585791 3 6 0 -0.532381 -0.348959 0.818436 4 6 0 -0.782920 0.939082 0.301068 5 6 0 -1.942091 1.188524 -0.446203 6 6 0 -2.826597 0.144498 -0.719118 7 1 0 0.967611 -1.644405 1.707111 8 1 0 -3.264971 -1.952522 -0.438158 9 1 0 -1.269693 -2.377492 0.976013 10 6 0 0.826663 -0.618981 1.340669 11 6 0 0.365059 1.894813 0.352284 12 1 0 -2.127164 2.182244 -0.850890 13 1 0 -3.699916 0.318809 -1.344703 14 1 0 0.692538 2.137621 1.380313 15 16 0 1.969372 -0.289149 -0.141858 16 8 0 1.501942 1.299320 -0.326945 17 8 0 1.726325 -1.331408 -1.123095 18 1 0 0.202295 2.831486 -0.212209 19 1 0 1.136117 0.056751 2.152492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394340 0.000000 3 C 2.421851 1.404699 0.000000 4 C 2.792712 2.431431 1.410492 0.000000 5 C 2.423687 2.809280 2.439354 1.401539 0.000000 6 C 1.402394 2.428198 2.805530 2.418421 1.395287 7 H 4.062815 2.685825 2.172073 3.422824 4.596587 8 H 1.089616 2.154196 3.408444 3.881804 3.408261 9 H 2.157175 1.088355 2.164118 3.419380 3.897600 10 C 3.777523 2.523823 1.480757 2.469633 3.758455 11 C 4.263974 3.754858 2.461139 1.494624 2.541528 12 H 3.411775 3.898078 3.425926 2.163204 1.088808 13 H 2.161017 3.410867 3.893373 3.406195 2.157233 14 H 4.894137 4.198352 2.828288 2.185919 3.343384 15 S 4.629030 3.669863 2.680394 3.046284 4.192337 16 O 4.756067 4.095323 2.857830 2.396825 3.447878 17 O 4.408233 3.614638 3.136320 3.671468 4.501723 18 H 4.847186 4.596175 3.423041 2.194379 2.711544 19 H 4.560719 3.353873 2.174440 2.808733 4.184434 6 7 8 9 10 6 C 0.000000 7 H 4.845903 0.000000 8 H 2.160695 4.755194 0.000000 9 H 3.414360 2.465248 2.482260 0.000000 10 C 4.262855 1.098017 4.656612 2.760443 0.000000 11 C 3.794492 3.837276 5.348261 4.616713 2.740281 12 H 2.158467 5.546553 4.308276 4.986384 4.623299 13 H 1.088313 5.912156 2.483937 4.308334 5.346082 14 H 4.556804 3.806073 5.974779 4.939641 2.760148 15 S 4.850010 2.501786 5.500269 4.012774 1.900647 16 O 4.497073 3.617791 5.771508 4.785249 2.629984 17 O 4.803185 2.946809 5.076215 3.804821 2.717918 18 H 4.080570 4.929818 5.912675 5.541847 3.834969 19 H 4.894583 1.766547 5.488007 3.619055 1.100650 11 12 13 14 15 11 C 0.000000 12 H 2.782341 0.000000 13 H 4.678415 2.487929 0.000000 14 H 1.105913 3.595967 5.479730 0.000000 15 S 2.754575 4.836540 5.827287 3.136323 0.000000 16 O 1.452056 3.771536 5.390413 2.067031 1.666128 17 O 3.799775 5.221995 5.675950 4.401129 1.451965 18 H 1.105668 2.501162 4.777378 1.804969 3.586903 19 H 2.685842 4.918031 5.973797 2.263414 2.465360 16 17 18 19 16 O 0.000000 17 O 2.757704 0.000000 18 H 2.012406 4.525712 0.000000 19 H 2.797394 3.606217 3.763375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774673 0.8571714 0.7102053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9835083881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000215 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000016 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) = -0.667189179900E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.85D-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 -0.001644390 0.000715368 0.002174918 2 6 -0.000133982 -0.000877064 0.000146061 3 6 0.002637889 -0.002871509 -0.005651031 4 6 0.002625927 -0.002509387 -0.004797056 5 6 0.000515613 -0.000046950 0.000428138 6 6 -0.001037575 0.000574403 0.002311534 7 1 0.000213899 -0.000434242 -0.000722265 8 1 -0.000270470 0.000128919 0.000348961 9 1 -0.000170132 -0.000038083 0.000150566 10 6 0.003452590 -0.003200359 -0.005921384 11 6 0.000374782 0.000365868 -0.004061016 12 1 -0.000021810 0.000048027 0.000209325 13 1 -0.000170056 0.000139787 0.000337796 14 1 -0.000304842 0.000245365 -0.000302484 15 16 -0.000305996 -0.001331731 0.016432883 16 8 0.000395689 0.003470502 -0.001919305 17 8 -0.005843454 0.006297176 0.001279820 18 1 -0.000168399 -0.000030570 -0.000412278 19 1 -0.000145281 -0.000645522 -0.000033184 ------------------------------------------------------------------- Cartesian Forces: Max 0.016432883 RMS 0.003074034 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 = 0.000001037 at pt 33 Maximum DWI gradient std dev = 0.003710456 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 = 0.26445 NET REACTION COORDINATE UP TO THIS POINT = 4.51166 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584982 -1.135548 -0.200120 2 6 0 -1.458877 -1.381366 0.585501 3 6 0 -0.527011 -0.355080 0.806314 4 6 0 -0.777378 0.933690 0.290694 5 6 0 -1.941209 1.188148 -0.445736 6 6 0 -2.829426 0.145700 -0.713798 7 1 0 0.970860 -1.656126 1.690270 8 1 0 -3.273211 -1.949034 -0.427872 9 1 0 -1.273821 -2.378909 0.979210 10 6 0 0.832223 -0.626558 1.330464 11 6 0 0.365597 1.895603 0.343267 12 1 0 -2.127987 2.183263 -0.846129 13 1 0 -3.705533 0.322385 -1.334884 14 1 0 0.685487 2.144010 1.372446 15 16 0 1.970379 -0.289740 -0.129219 16 8 0 1.503825 1.304232 -0.330177 17 8 0 1.716471 -1.320480 -1.121414 18 1 0 0.198199 2.830439 -0.223655 19 1 0 1.131152 0.040340 2.154721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394898 0.000000 3 C 2.420183 1.403708 0.000000 4 C 2.791070 2.431221 1.410488 0.000000 5 C 2.423702 2.810426 2.439085 1.400564 0.000000 6 C 1.401861 2.428686 2.804039 2.416781 1.395522 7 H 4.060614 2.683212 2.172031 3.423784 4.597016 8 H 1.089629 2.154294 3.406688 3.880157 3.408293 9 H 2.157755 1.088275 2.164140 3.419623 3.898688 10 C 3.778763 2.524648 1.481875 2.471095 3.760315 11 C 4.264864 3.758445 2.465104 1.494802 2.538577 12 H 3.411844 3.899212 3.425912 2.162855 1.088786 13 H 2.160762 3.411468 3.891874 3.404450 2.157074 14 H 4.891261 4.200697 2.834803 2.185186 3.334515 15 S 4.633759 3.669096 2.667668 3.036985 4.193430 16 O 4.763169 4.102256 2.858186 2.393046 3.448925 17 O 4.402894 3.605566 3.111487 3.646178 4.486466 18 H 4.845172 4.597818 3.425535 2.194074 2.706197 19 H 4.553859 3.345436 2.173490 2.813389 4.185598 6 7 8 9 10 6 C 0.000000 7 H 4.844408 0.000000 8 H 2.160234 4.752311 0.000000 9 H 3.414649 2.463050 2.482384 0.000000 10 C 4.264160 1.099405 4.657820 2.762162 0.000000 11 C 3.793114 3.846497 5.349469 4.622074 2.748380 12 H 2.158979 5.547710 4.308406 4.987472 4.625527 13 H 1.088361 5.910559 2.483731 4.308740 5.347504 14 H 4.549754 3.824066 5.972055 4.944726 2.774768 15 S 4.854839 2.485275 5.507966 4.014732 1.881361 16 O 4.501824 3.623532 5.780429 4.795346 2.633767 17 O 4.793852 2.928167 5.076713 3.804569 2.697245 18 H 4.076097 4.938560 5.910647 5.545361 3.842928 19 H 4.891387 1.766183 5.479580 3.608113 1.101594 11 12 13 14 15 11 C 0.000000 12 H 2.777656 0.000000 13 H 4.676035 2.488051 0.000000 14 H 1.106004 3.583190 5.470741 0.000000 15 S 2.752143 4.840073 5.834749 3.135137 0.000000 16 O 1.448727 3.772129 5.395448 2.067324 1.672963 17 O 3.783297 5.208825 5.669453 4.391464 1.453046 18 H 1.106047 2.493481 4.771192 1.804486 3.589576 19 H 2.703597 4.921301 5.970796 2.288231 2.455531 16 17 18 19 16 O 0.000000 17 O 2.749615 0.000000 18 H 2.011296 4.510127 0.000000 19 H 2.812655 3.595481 3.783084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848687 0.8585963 0.7101092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1444624910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000078 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680306703314E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766831 0.000507229 0.002129950 2 6 -0.000191855 -0.000902289 -0.000344814 3 6 0.001889555 -0.002353314 -0.004596274 4 6 0.002056267 -0.002049943 -0.004024672 5 6 0.000270287 -0.000276922 0.000020921 6 6 -0.001319275 0.000471664 0.002181048 7 1 0.000045293 -0.000387349 -0.000494469 8 1 -0.000294629 0.000126029 0.000375055 9 1 -0.000122114 -0.000045647 0.000071704 10 6 0.001429369 -0.003071587 -0.002878295 11 6 0.000181999 0.000244139 -0.003583066 12 1 -0.000026139 0.000014237 0.000134826 13 1 -0.000211880 0.000116363 0.000358859 14 1 -0.000218407 0.000197734 -0.000287639 15 16 0.002257983 -0.000171922 0.012172430 16 8 0.001545245 0.002178573 -0.001633831 17 8 -0.005181260 0.006045924 0.000707735 18 1 -0.000115803 -0.000058084 -0.000395926 19 1 -0.000227806 -0.000584836 0.000086457 ------------------------------------------------------------------- Cartesian Forces: Max 0.012172430 RMS 0.002413135 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 = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.003711882 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.77615 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590320 -1.134292 -0.194189 2 6 0 -1.459567 -1.383947 0.584042 3 6 0 -0.522536 -0.361144 0.794624 4 6 0 -0.772089 0.928235 0.280017 5 6 0 -1.940659 1.187108 -0.446135 6 6 0 -2.833609 0.146871 -0.707629 7 1 0 0.970767 -1.668592 1.676334 8 1 0 -3.283754 -1.945228 -0.415193 9 1 0 -1.277312 -2.380905 0.980353 10 6 0 0.834604 -0.634856 1.324668 11 6 0 0.366252 1.895790 0.333369 12 1 0 -2.128792 2.183366 -0.842989 13 1 0 -3.713548 0.326168 -1.322582 14 1 0 0.679063 2.150224 1.363309 15 16 0 1.973599 -0.289491 -0.117690 16 8 0 1.507935 1.307938 -0.333121 17 8 0 1.706109 -1.307786 -1.120525 18 1 0 0.195207 2.828046 -0.237253 19 1 0 1.123231 0.023069 2.160242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395196 0.000000 3 C 2.418934 1.403031 0.000000 4 C 2.790135 2.431304 1.410531 0.000000 5 C 2.423723 2.811234 2.438779 1.399953 0.000000 6 C 1.401495 2.428951 2.802838 2.415748 1.395647 7 H 4.057791 2.679673 2.171816 3.425019 4.597423 8 H 1.089638 2.154336 3.405482 3.879249 3.408283 9 H 2.158143 1.088212 2.164166 3.419960 3.899437 10 C 3.779745 2.524458 1.482462 2.473057 3.762630 11 C 4.266267 3.762064 2.469100 1.494935 2.536079 12 H 3.411863 3.900000 3.425838 2.162670 1.088769 13 H 2.160522 3.411764 3.890696 3.403379 2.156968 14 H 4.889040 4.203731 2.841516 2.184633 3.326353 15 S 4.642079 3.671089 2.658597 3.029823 4.196384 16 O 4.772786 4.110170 2.860150 2.391364 3.452561 17 O 4.398579 3.596228 3.087197 3.619775 4.469699 18 H 4.843670 4.599313 3.427953 2.193744 2.701524 19 H 4.546789 3.336907 2.172805 2.819008 4.187554 6 7 8 9 10 6 C 0.000000 7 H 4.842773 0.000000 8 H 2.159868 4.748890 0.000000 9 H 3.414819 2.458787 2.482574 0.000000 10 C 4.265808 1.100372 4.658870 2.761780 0.000000 11 C 3.792296 3.856658 5.351291 4.627095 2.757934 12 H 2.159260 5.549039 4.308392 4.988202 4.628480 13 H 1.088397 5.908923 2.483409 4.308944 5.349504 14 H 4.543244 3.842712 5.969901 4.950271 2.789688 15 S 4.862889 2.475099 5.519940 4.018474 1.870023 16 O 4.509693 3.631279 5.792245 4.805244 2.641228 17 O 4.784929 2.914332 5.079622 3.803430 2.681665 18 H 4.072306 4.948036 5.909228 5.548337 3.852287 19 H 4.888414 1.766107 5.470702 3.596364 1.101978 11 12 13 14 15 11 C 0.000000 12 H 2.773403 0.000000 13 H 4.674469 2.488101 0.000000 14 H 1.106057 3.571119 5.462254 0.000000 15 S 2.749995 4.844656 5.845891 3.133910 0.000000 16 O 1.446796 3.775198 5.404331 2.067450 1.677805 17 O 3.764562 5.193422 5.664213 4.379736 1.454013 18 H 1.106330 2.486664 4.766099 1.804260 3.591101 19 H 2.723521 4.925640 5.967944 2.314557 2.451488 16 17 18 19 16 O 0.000000 17 O 2.738848 0.000000 18 H 2.010765 4.490891 0.000000 19 H 2.831209 3.588086 3.804879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922163 0.8589990 0.7096157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2483577136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000435 -0.000219 -0.000029 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691048691265E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001881051 0.000349125 0.001989710 2 6 -0.000293427 -0.000842046 -0.000635153 3 6 0.001229280 -0.001905662 -0.003551760 4 6 0.001593933 -0.001730116 -0.003418401 5 6 0.000133783 -0.000458173 -0.000257716 6 6 -0.001539016 0.000378515 0.002084289 7 1 -0.000030851 -0.000309352 -0.000341177 8 1 -0.000291472 0.000114414 0.000364787 9 1 -0.000082710 -0.000056017 -0.000003630 10 6 0.000383452 -0.002606553 -0.001263334 11 6 0.000276655 -0.000085933 -0.003261129 12 1 -0.000013839 -0.000016213 0.000057242 13 1 -0.000230735 0.000104752 0.000364341 14 1 -0.000172239 0.000155894 -0.000272024 15 16 0.003410507 0.000435332 0.009236156 16 8 0.002163025 0.001319790 -0.001071067 17 8 -0.004340467 0.005736366 0.000237511 18 1 -0.000057191 -0.000092987 -0.000385612 19 1 -0.000257638 -0.000491137 0.000126969 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236156 RMS 0.001999849 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 = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003855912 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26488 NET REACTION COORDINATE UP TO THIS POINT = 5.04102 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.596814 -1.133250 -0.187765 2 6 0 -1.460696 -1.386694 0.581721 3 6 0 -0.519224 -0.366921 0.784099 4 6 0 -0.767269 0.922758 0.269334 5 6 0 -1.940359 1.185404 -0.447368 6 6 0 -2.839083 0.147984 -0.700727 7 1 0 0.968956 -1.680192 1.665082 8 1 0 -3.295765 -1.941447 -0.401268 9 1 0 -1.280111 -2.383470 0.979154 10 6 0 0.834973 -0.642748 1.321590 11 6 0 0.367305 1.895007 0.322825 12 1 0 -2.129103 2.182374 -0.842130 13 1 0 -3.723528 0.330242 -1.308348 14 1 0 0.672846 2.156064 1.353373 15 16 0 1.978170 -0.288748 -0.107222 16 8 0 1.513921 1.310534 -0.335081 17 8 0 1.696205 -1.293831 -1.120565 18 1 0 0.193656 2.824097 -0.252646 19 1 0 1.113692 0.006876 2.167038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.418297 1.402592 0.000000 4 C 2.789864 2.431459 1.410596 0.000000 5 C 2.423734 2.811546 2.438412 1.399566 0.000000 6 C 1.401208 2.428962 2.802067 2.415306 1.395756 7 H 4.055478 2.676382 2.171519 3.426068 4.597631 8 H 1.089632 2.154413 3.404909 3.879003 3.408291 9 H 2.158346 1.088176 2.164132 3.420233 3.899713 10 C 3.780993 2.524075 1.482844 2.474921 3.764814 11 C 4.268143 3.765392 2.472857 1.495121 2.534176 12 H 3.411790 3.900303 3.425673 2.162540 1.088765 13 H 2.160324 3.411838 3.889979 3.402884 2.156914 14 H 4.887266 4.206968 2.847903 2.184059 3.318688 15 S 4.652972 3.675041 2.652836 3.024397 4.200440 16 O 4.784550 4.118727 2.863581 2.391551 3.458369 17 O 4.396125 3.587816 3.065132 3.593576 4.452461 18 H 4.842678 4.600414 3.430107 2.193383 2.697638 19 H 4.540137 3.329075 2.172247 2.824559 4.189425 6 7 8 9 10 6 C 0.000000 7 H 4.841533 0.000000 8 H 2.159619 4.746146 0.000000 9 H 3.414770 2.454261 2.482702 0.000000 10 C 4.267752 1.101012 4.660241 2.760608 0.000000 11 C 3.792185 3.865965 5.353575 4.631427 2.767028 12 H 2.159354 5.550090 4.308289 4.988466 4.631279 13 H 1.088423 5.907837 2.483213 4.308966 5.351935 14 H 4.537108 3.860273 5.968101 4.955951 2.803684 15 S 4.873285 2.468945 5.534642 4.022992 1.863791 16 O 4.520383 3.638967 5.806276 4.814509 2.649687 17 O 4.777440 2.904822 5.084935 3.801919 2.670159 18 H 4.069381 4.956551 5.908346 5.550502 3.861156 19 H 4.885531 1.766100 5.462185 3.585404 1.102034 11 12 13 14 15 11 C 0.000000 12 H 2.769793 0.000000 13 H 4.673770 2.487959 0.000000 14 H 1.106135 3.559753 5.454034 0.000000 15 S 2.747474 4.849353 5.859625 3.132781 0.000000 16 O 1.445398 3.780057 5.416557 2.067173 1.680818 17 O 3.744067 5.176341 5.660952 4.366853 1.454839 18 H 1.106585 2.480829 4.762158 1.804214 3.591023 19 H 2.742854 4.929869 5.965029 2.339958 2.450912 16 17 18 19 16 O 0.000000 17 O 2.726340 0.000000 18 H 2.010166 4.468587 0.000000 19 H 2.849614 3.583223 3.825973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998691 0.8585072 0.7087979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3130292358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700237026791E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001914145 0.000251939 0.001835793 2 6 -0.000394206 -0.000752244 -0.000733676 3 6 0.000756891 -0.001563234 -0.002736408 4 6 0.001236909 -0.001506750 -0.002949979 5 6 0.000050532 -0.000577161 -0.000443424 6 6 -0.001662070 0.000319584 0.001993083 7 1 -0.000050312 -0.000232518 -0.000239255 8 1 -0.000273285 0.000100358 0.000337471 9 1 -0.000059107 -0.000062154 -0.000052072 10 6 -0.000064273 -0.002048440 -0.000587402 11 6 0.000343460 -0.000333979 -0.002968101 12 1 0.000000989 -0.000038041 -0.000005796 13 1 -0.000233175 0.000097895 0.000359054 14 1 -0.000151282 0.000126195 -0.000254876 15 16 0.003631200 0.000565599 0.007310822 16 8 0.002496019 0.000793035 -0.000481536 17 8 -0.003451658 0.005361554 -0.000130904 18 1 -0.000016655 -0.000117960 -0.000369446 19 1 -0.000245832 -0.000383677 0.000116652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007310822 RMS 0.001716956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225477 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 5.30627 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604207 -1.132343 -0.180968 2 6 0 -1.462305 -1.389469 0.578977 3 6 0 -0.516934 -0.372391 0.774686 4 6 0 -0.762956 0.917255 0.258689 5 6 0 -1.940269 1.183146 -0.449344 6 6 0 -2.845630 0.149068 -0.693208 7 1 0 0.966581 -1.690165 1.656101 8 1 0 -3.308615 -1.937790 -0.386700 9 1 0 -1.282514 -2.386440 0.976245 10 6 0 0.834275 -0.649709 1.319744 11 6 0 0.368615 1.893407 0.311868 12 1 0 -2.128837 2.180392 -0.843526 13 1 0 -3.734997 0.334593 -1.292631 14 1 0 0.666315 2.161725 1.342970 15 16 0 1.983358 -0.287922 -0.097568 16 8 0 1.521426 1.312346 -0.335679 17 8 0 1.687401 -1.279063 -1.121574 18 1 0 0.193253 2.818814 -0.269446 19 1 0 1.103632 -0.007132 2.173502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.418163 1.402311 0.000000 4 C 2.790046 2.431594 1.410662 0.000000 5 C 2.423702 2.811448 2.437997 1.399312 0.000000 6 C 1.400960 2.428815 2.801689 2.415316 1.395875 7 H 4.054198 2.673967 2.171229 3.426762 4.597673 8 H 1.089615 2.154541 3.404816 3.879199 3.408304 9 H 2.158419 1.088162 2.164054 3.420413 3.899601 10 C 3.782623 2.523938 1.483158 2.476360 3.766580 11 C 4.270331 3.768407 2.476336 1.495378 2.532757 12 H 3.411624 3.900217 3.425426 2.162412 1.088778 13 H 2.160181 3.411809 3.889674 3.402810 2.156902 14 H 4.885651 4.210188 2.853904 2.183389 3.311236 15 S 4.665379 3.680179 2.649420 3.020201 4.205073 16 O 4.798050 4.127838 2.868128 2.393276 3.465969 17 O 4.395927 3.581161 3.045809 3.568360 4.435579 18 H 4.842030 4.601124 3.431963 2.192986 2.694381 19 H 4.534060 3.322258 2.171712 2.829337 4.190634 6 7 8 9 10 6 C 0.000000 7 H 4.840970 0.000000 8 H 2.159462 4.744644 0.000000 9 H 3.414558 2.450599 2.482738 0.000000 10 C 4.269863 1.101450 4.662043 2.759534 0.000000 11 C 3.792660 3.873824 5.356126 4.635161 2.774904 12 H 2.159321 5.550762 4.308131 4.988365 4.633491 13 H 1.088440 5.907580 2.483191 4.308885 5.354587 14 H 4.531068 3.876244 5.966393 4.961676 2.816542 15 S 4.885169 2.464849 5.550733 4.027751 1.860123 16 O 4.533456 3.645561 5.821965 4.823302 2.657491 17 O 4.771942 2.898977 5.092557 3.800991 2.661568 18 H 4.067177 4.963533 5.907801 5.551964 3.868731 19 H 4.882530 1.766094 5.454355 3.576063 1.101980 11 12 13 14 15 11 C 0.000000 12 H 2.766688 0.000000 13 H 4.673751 2.487654 0.000000 14 H 1.106251 3.548801 5.445765 0.000000 15 S 2.744673 4.853780 5.874972 3.132175 0.000000 16 O 1.444272 3.786269 5.431550 2.066524 1.682538 17 O 3.722704 5.158374 5.659996 4.353805 1.455521 18 H 1.106822 2.475733 4.759140 1.804284 3.589683 19 H 2.760068 4.933211 5.961810 2.363253 2.451637 16 17 18 19 16 O 0.000000 17 O 2.713039 0.000000 18 H 2.009447 4.444232 0.000000 19 H 2.865582 3.579961 3.844834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079225 0.8573236 0.7077174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3513496714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708274830205E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001867583 0.000200320 0.001705225 2 6 -0.000468638 -0.000655269 -0.000701506 3 6 0.000447078 -0.001304754 -0.002174765 4 6 0.000965972 -0.001330051 -0.002594236 5 6 -0.000012190 -0.000632742 -0.000558789 6 6 -0.001686060 0.000282238 0.001888269 7 1 -0.000049506 -0.000170746 -0.000166878 8 1 -0.000249904 0.000087907 0.000308813 9 1 -0.000048220 -0.000060934 -0.000071542 10 6 -0.000240574 -0.001556220 -0.000344666 11 6 0.000343489 -0.000456237 -0.002688071 12 1 0.000010241 -0.000051604 -0.000048346 13 1 -0.000224142 0.000091039 0.000345929 14 1 -0.000145542 0.000108737 -0.000238294 15 16 0.003421992 0.000435104 0.005954695 16 8 0.002620294 0.000506994 0.000064046 17 8 -0.002605301 0.004922570 -0.000419821 18 1 0.000007096 -0.000131723 -0.000348857 19 1 -0.000218500 -0.000284629 0.000088795 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954695 RMS 0.001495358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555201 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.57169 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612254 -1.131485 -0.173777 2 6 0 -1.464376 -1.392181 0.576193 3 6 0 -0.515426 -0.377585 0.766041 4 6 0 -0.759111 0.911747 0.247994 5 6 0 -1.940394 1.180484 -0.451955 6 6 0 -2.852979 0.150138 -0.685201 7 1 0 0.964065 -1.698426 1.649057 8 1 0 -3.321968 -1.934222 -0.371598 9 1 0 -1.284857 -2.389562 0.972542 10 6 0 0.833000 -0.655684 1.318319 11 6 0 0.369963 1.891288 0.300653 12 1 0 -2.128190 2.177642 -0.846801 13 1 0 -3.747512 0.339121 -1.275809 14 1 0 0.659001 2.167545 1.332286 15 16 0 1.988740 -0.287286 -0.088584 16 8 0 1.530094 1.313705 -0.334681 17 8 0 1.680070 -1.263867 -1.123555 18 1 0 0.193637 2.812504 -0.287415 19 1 0 1.093571 -0.018680 2.178887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395722 0.000000 3 C 2.418328 1.402125 0.000000 4 C 2.790489 2.431706 1.410721 0.000000 5 C 2.423630 2.811101 2.437546 1.399135 0.000000 6 C 1.400736 2.428596 2.801562 2.415613 1.396004 7 H 4.053912 2.672480 2.170998 3.427144 4.597636 8 H 1.089593 2.154707 3.404999 3.879648 3.408313 9 H 2.158422 1.088159 2.163959 3.420529 3.899250 10 C 3.784509 2.524107 1.483442 2.477348 3.767904 11 C 4.272688 3.771192 2.479574 1.495688 2.531682 12 H 3.411393 3.899896 3.425121 2.162277 1.088804 13 H 2.160085 3.411748 3.889627 3.403001 2.156920 14 H 4.883947 4.213319 2.859650 2.182604 3.303734 15 S 4.678576 3.686018 2.647524 3.016895 4.210046 16 O 4.812888 4.137434 2.873361 2.396151 3.475024 17 O 4.398141 3.576751 3.029236 3.544580 4.419690 18 H 4.841590 4.601543 3.433542 2.192549 2.691589 19 H 4.528411 3.316358 2.171133 2.833103 4.190975 6 7 8 9 10 6 C 0.000000 7 H 4.841051 0.000000 8 H 2.159364 4.744336 0.000000 9 H 3.414264 2.448059 2.482714 0.000000 10 C 4.271988 1.101761 4.664144 2.758843 0.000000 11 C 3.793530 3.880361 5.358806 4.638485 2.781567 12 H 2.159214 5.551148 4.307940 4.988043 4.635097 13 H 1.088449 5.908079 2.483298 4.308766 5.357259 14 H 4.524841 3.890905 5.964547 4.967417 2.828621 15 S 4.897911 2.461843 5.567415 4.032616 1.857641 16 O 4.548415 3.650827 5.838912 4.831870 2.663990 17 O 4.768658 2.896357 5.102470 3.801527 2.655214 18 H 4.065501 4.969102 5.907451 5.552921 3.874984 19 H 4.879217 1.766081 5.447133 3.568371 1.101930 11 12 13 14 15 11 C 0.000000 12 H 2.763949 0.000000 13 H 4.674191 2.487250 0.000000 14 H 1.106403 3.537930 5.437155 0.000000 15 S 2.741921 4.857970 5.891220 3.132615 0.000000 16 O 1.443314 3.793639 5.448730 2.065581 1.683476 17 O 3.701318 5.140372 5.661395 4.341465 1.456074 18 H 1.107047 2.471202 4.756806 1.804429 3.587566 19 H 2.774770 4.935419 5.958106 2.384358 2.452530 16 17 18 19 16 O 0.000000 17 O 2.699757 0.000000 18 H 2.008669 4.418757 0.000000 19 H 2.878163 3.577792 3.861104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162572 0.8556158 0.7064131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3690469840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715376663783E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001770482 0.000175378 0.001602965 2 6 -0.000515324 -0.000556061 -0.000598454 3 6 0.000251103 -0.001100093 -0.001799878 4 6 0.000759335 -0.001175116 -0.002321150 5 6 -0.000067267 -0.000639532 -0.000622188 6 6 -0.001632314 0.000252887 0.001763373 7 1 -0.000045198 -0.000125449 -0.000115078 8 1 -0.000225967 0.000078555 0.000284897 9 1 -0.000044683 -0.000054141 -0.000070186 10 6 -0.000308418 -0.001180399 -0.000273390 11 6 0.000297760 -0.000483748 -0.002424336 12 1 0.000012644 -0.000058663 -0.000072870 13 1 -0.000207525 0.000082765 0.000326411 14 1 -0.000147622 0.000099589 -0.000223971 15 16 0.003061781 0.000219941 0.004901762 16 8 0.002598772 0.000364926 0.000544166 17 8 -0.001847797 0.004442242 -0.000635593 18 1 0.000020618 -0.000137689 -0.000326433 19 1 -0.000189415 -0.000205391 0.000059954 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901762 RMS 0.001309524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005022369 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.83717 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620765 -1.130612 -0.166129 2 6 0 -1.466880 -1.394745 0.573658 3 6 0 -0.514492 -0.382512 0.757847 4 6 0 -0.755686 0.906278 0.237157 5 6 0 -1.940764 1.177558 -0.455101 6 6 0 -2.860867 0.151186 -0.676854 7 1 0 0.961463 -1.705230 1.643565 8 1 0 -3.335662 -1.930668 -0.355856 9 1 0 -1.287387 -2.392588 0.968854 10 6 0 0.831368 -0.660842 1.316910 11 6 0 0.371165 1.888920 0.289279 12 1 0 -2.127432 2.174339 -0.851519 13 1 0 -3.760665 0.343685 -1.258264 14 1 0 0.650571 2.173824 1.321406 15 16 0 1.994094 -0.286966 -0.080236 16 8 0 1.539616 1.314847 -0.331939 17 8 0 1.674417 -1.248570 -1.126451 18 1 0 0.194556 2.805420 -0.306425 19 1 0 1.083731 -0.028008 2.182976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395888 0.000000 3 C 2.418631 1.401994 0.000000 4 C 2.791072 2.431818 1.410770 0.000000 5 C 2.423542 2.810633 2.437071 1.399009 0.000000 6 C 1.400533 2.428350 2.801549 2.416065 1.396139 7 H 4.054323 2.671694 2.170834 3.427325 4.597585 8 H 1.089571 2.154891 3.405309 3.880233 3.408322 9 H 2.158394 1.088158 2.163862 3.420615 3.898781 10 C 3.786464 2.524476 1.483697 2.477998 3.768880 11 C 4.275116 3.773822 2.482608 1.496026 2.530840 12 H 3.411134 3.899464 3.424780 2.162147 1.088836 13 H 2.160019 3.411675 3.889692 3.403336 2.156955 14 H 4.881977 4.216327 2.865279 2.181703 3.295989 15 S 4.692125 3.692302 2.646604 3.014276 4.215266 16 O 4.828720 4.147411 2.878892 2.399835 3.485264 17 O 4.402809 3.574841 3.015288 3.522527 4.405264 18 H 4.841288 4.601772 3.434870 2.192072 2.689170 19 H 4.522977 3.311116 2.170479 2.835940 4.190515 6 7 8 9 10 6 C 0.000000 7 H 4.841572 0.000000 8 H 2.159302 4.744870 0.000000 9 H 3.413938 2.446431 2.482671 0.000000 10 C 4.274000 1.101986 4.666341 2.758480 0.000000 11 C 3.794623 3.885930 5.361531 4.641544 2.787310 12 H 2.159070 5.551375 4.307735 4.987610 4.636252 13 H 1.088453 5.909074 2.483475 4.308636 5.359791 14 H 4.518220 3.904805 5.962392 4.973138 2.840430 15 S 4.911066 2.459530 5.584266 4.037617 1.855730 16 O 4.564792 3.654824 5.856815 4.840360 2.669020 17 O 4.767626 2.896520 5.114682 3.804125 2.650692 18 H 4.064208 4.973587 5.907234 5.553538 3.880170 19 H 4.875509 1.766066 5.440296 3.561957 1.101924 11 12 13 14 15 11 C 0.000000 12 H 2.761498 0.000000 13 H 4.674896 2.486802 0.000000 14 H 1.106583 3.526883 5.427993 0.000000 15 S 2.739511 4.862086 5.907852 3.134508 0.000000 16 O 1.442480 3.802096 5.467560 2.064411 1.683957 17 O 3.680571 5.123081 5.665048 4.330479 1.456517 18 H 1.107261 2.467189 4.754988 1.804632 3.585018 19 H 2.787194 4.936604 5.953861 2.403746 2.453150 16 17 18 19 16 O 0.000000 17 O 2.687105 0.000000 18 H 2.007896 4.392866 0.000000 19 H 2.887194 3.576449 3.875057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246968 0.8535057 0.7049108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3683110423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721686969248E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649377 0.000164884 0.001521113 2 6 -0.000541642 -0.000456775 -0.000465082 3 6 0.000127512 -0.000930038 -0.001539925 4 6 0.000598817 -0.001033908 -0.002099816 5 6 -0.000116029 -0.000616713 -0.000649417 6 6 -0.001529445 0.000225398 0.001620593 7 1 -0.000041890 -0.000094018 -0.000080473 8 1 -0.000203096 0.000072100 0.000265922 9 1 -0.000044592 -0.000044564 -0.000057141 10 6 -0.000331289 -0.000915819 -0.000270690 11 6 0.000232041 -0.000456592 -0.002181307 12 1 0.000010371 -0.000061164 -0.000084805 13 1 -0.000186832 0.000073424 0.000301790 14 1 -0.000152237 0.000094704 -0.000212803 15 16 0.002675737 0.000019073 0.004031651 16 8 0.002484825 0.000298872 0.000948631 17 8 -0.001199104 0.003948565 -0.000780198 18 1 0.000028863 -0.000139402 -0.000303533 19 1 -0.000162633 -0.000148026 0.000035491 ------------------------------------------------------------------- Cartesian Forces: Max 0.004031651 RMS 0.001150758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005775373 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.10268 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629608 -1.129672 -0.157977 2 6 0 -1.469794 -1.397084 0.571582 3 6 0 -0.513984 -0.387161 0.749906 4 6 0 -0.752644 0.900896 0.226143 5 6 0 -1.941398 1.174469 -0.458698 6 6 0 -2.869073 0.152194 -0.668328 7 1 0 0.958727 -1.710957 1.639140 8 1 0 -3.349603 -1.927059 -0.339353 9 1 0 -1.290270 -2.395316 0.965774 10 6 0 0.829492 -0.665419 1.315285 11 6 0 0.372098 1.886494 0.277814 12 1 0 -2.126777 2.170650 -0.857316 13 1 0 -3.774101 0.348157 -1.240389 14 1 0 0.640858 2.180762 1.310358 15 16 0 1.999313 -0.286974 -0.072541 16 8 0 1.549729 1.315919 -0.327384 17 8 0 1.670534 -1.233454 -1.130152 18 1 0 0.195864 2.797735 -0.326386 19 1 0 1.074237 -0.035611 2.185791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396042 0.000000 3 C 2.418974 1.401897 0.000000 4 C 2.791729 2.431942 1.410807 0.000000 5 C 2.423455 2.810120 2.436580 1.398923 0.000000 6 C 1.400351 2.428090 2.801559 2.416590 1.396271 7 H 4.055079 2.671312 2.170726 3.427408 4.597535 8 H 1.089549 2.155077 3.405658 3.880891 3.408337 9 H 2.158355 1.088156 2.163772 3.420689 3.898264 10 C 3.788324 2.524904 1.483917 2.478453 3.769620 11 C 4.277547 3.776341 2.485461 1.496368 2.530157 12 H 3.410871 3.898987 3.424421 2.162036 1.088870 13 H 2.159968 3.411588 3.889772 3.403739 2.156996 14 H 4.879645 4.219197 2.870888 2.180695 3.287892 15 S 4.705778 3.698911 2.646341 3.012228 4.220680 16 O 4.845253 4.157649 2.884432 2.404071 3.496458 17 O 4.409888 3.575518 3.003823 3.502396 4.392607 18 H 4.841093 4.601877 3.435965 2.191565 2.687078 19 H 4.517598 3.306263 2.169747 2.838091 4.189472 6 7 8 9 10 6 C 0.000000 7 H 4.842291 0.000000 8 H 2.159265 4.745823 0.000000 9 H 3.413607 2.445354 2.482634 0.000000 10 C 4.275815 1.102149 4.668447 2.758277 0.000000 11 C 3.795810 3.890886 5.364247 4.644422 2.792457 12 H 2.158908 5.551531 4.307529 4.987128 4.637133 13 H 1.088453 5.910270 2.483682 4.308505 5.362077 14 H 4.511087 3.918497 5.959826 4.978804 2.852430 15 S 4.924329 2.457722 5.601069 4.042841 1.854120 16 O 4.582173 3.657660 5.875415 4.848827 2.672602 17 O 4.768787 2.898906 5.129155 3.809093 2.647674 18 H 4.063208 4.977304 5.907131 5.553923 3.884586 19 H 4.871444 1.766057 5.433626 3.556339 1.101972 11 12 13 14 15 11 C 0.000000 12 H 2.759283 0.000000 13 H 4.675723 2.486343 0.000000 14 H 1.106785 3.515497 5.418175 0.000000 15 S 2.737616 4.866252 5.924489 3.138078 0.000000 16 O 1.441748 3.811573 5.487560 2.063056 1.684143 17 O 3.660927 5.107047 5.670776 4.321250 1.456867 18 H 1.107464 2.463693 4.753573 1.804884 3.582220 19 H 2.797832 4.937062 5.949149 2.422088 2.453368 16 17 18 19 16 O 0.000000 17 O 2.675506 0.000000 18 H 2.007170 4.367056 0.000000 19 H 2.892884 3.575735 3.887213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330873 0.8510823 0.7032318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3502830719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727319430648E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001521570 0.000162359 0.001449820 2 6 -0.000555156 -0.000360934 -0.000325381 3 6 0.000047480 -0.000786161 -0.001345024 4 6 0.000472056 -0.000905797 -0.001906972 5 6 -0.000155496 -0.000579554 -0.000652897 6 6 -0.001401535 0.000198958 0.001466689 7 1 -0.000039730 -0.000073271 -0.000060123 8 1 -0.000181801 0.000067834 0.000250155 9 1 -0.000045863 -0.000034227 -0.000039190 10 6 -0.000332084 -0.000739814 -0.000297417 11 6 0.000164467 -0.000404804 -0.001961038 12 1 0.000006159 -0.000060842 -0.000089131 13 1 -0.000164885 0.000063929 0.000273707 14 1 -0.000156080 0.000091293 -0.000204904 15 16 0.002316716 -0.000126846 0.003295865 16 8 0.002315899 0.000270893 0.001270624 17 8 -0.000664301 0.003466070 -0.000860611 18 1 0.000034468 -0.000139290 -0.000280598 19 1 -0.000138743 -0.000109796 0.000016426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466070 RMS 0.001015261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006836016 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 6.36820 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638687 -1.128628 -0.149307 2 6 0 -1.473108 -1.399132 0.570107 3 6 0 -0.513809 -0.391525 0.742129 4 6 0 -0.749960 0.895639 0.214986 5 6 0 -1.942290 1.171286 -0.462676 6 6 0 -2.877419 0.153149 -0.659784 7 1 0 0.955818 -1.716006 1.635249 8 1 0 -3.363719 -1.923337 -0.322036 9 1 0 -1.293615 -2.397607 0.963692 10 6 0 0.827448 -0.669651 1.313290 11 6 0 0.372695 1.884130 0.266315 12 1 0 -2.126332 2.166689 -0.863935 13 1 0 -3.787523 0.352445 -1.222562 14 1 0 0.629844 2.188458 1.299134 15 16 0 2.004354 -0.287255 -0.065528 16 8 0 1.560203 1.317005 -0.321042 17 8 0 1.668418 -1.218744 -1.134514 18 1 0 0.197476 2.789558 -0.347200 19 1 0 1.065187 -0.042066 2.187456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 C 2.419315 1.401827 0.000000 4 C 2.792428 2.432084 1.410829 0.000000 5 C 2.423380 2.809594 2.436080 1.398877 0.000000 6 C 1.400190 2.427818 2.801550 2.417146 1.396396 7 H 4.055874 2.671071 2.170649 3.427465 4.597474 8 H 1.089527 2.155254 3.406007 3.881592 3.408362 9 H 2.158309 1.088154 2.163690 3.420759 3.897730 10 C 3.789979 2.525277 1.484099 2.478835 3.770219 11 C 4.279938 3.778768 2.488151 1.496698 2.529571 12 H 3.410618 3.898495 3.424052 2.161952 1.088903 13 H 2.159925 3.411480 3.889820 3.404172 2.157038 14 H 4.876918 4.221930 2.876545 2.179591 3.279403 15 S 4.719402 3.705812 2.646569 3.010676 4.226235 16 O 4.862231 4.168036 2.889798 2.408678 3.508383 17 O 4.419265 3.578751 2.994694 3.484296 4.381874 18 H 4.840988 4.601895 3.436838 2.191031 2.685282 19 H 4.512180 3.301574 2.168945 2.839840 4.188119 6 7 8 9 10 6 C 0.000000 7 H 4.842998 0.000000 8 H 2.159249 4.746825 0.000000 9 H 3.413279 2.444486 2.482612 0.000000 10 C 4.277390 1.102268 4.670321 2.758071 0.000000 11 C 3.796999 3.895509 5.366913 4.647171 2.797276 12 H 2.158738 5.551657 4.307330 4.986626 4.637882 13 H 1.088451 5.911417 2.483896 4.308372 5.364064 14 H 4.503414 3.932438 5.956811 4.984397 2.864967 15 S 4.937490 2.456298 5.617719 4.048392 1.852693 16 O 4.600196 3.659442 5.894474 4.857279 2.674841 17 O 4.772012 2.902870 5.145772 3.816520 2.645842 18 H 4.062431 4.980492 5.907125 5.554141 3.888473 19 H 4.867138 1.766061 5.426965 3.551073 1.102066 11 12 13 14 15 11 C 0.000000 12 H 2.757253 0.000000 13 H 4.676562 2.485890 0.000000 14 H 1.107003 3.503691 5.407682 0.000000 15 S 2.736301 4.870509 5.940856 3.143363 0.000000 16 O 1.441109 3.821942 5.508292 2.061545 1.684104 17 O 3.642670 5.092592 5.678351 4.313966 1.457140 18 H 1.107657 2.460705 4.752473 1.805181 3.579235 19 H 2.807233 4.937143 5.944128 2.440057 2.453179 16 17 18 19 16 O 0.000000 17 O 2.665234 0.000000 18 H 2.006520 4.341661 0.000000 19 H 2.895631 3.575465 3.898141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413143 0.8484143 0.7013975 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3160356619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732369251794E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396562 0.000164467 0.001381638 2 6 -0.000560934 -0.000272585 -0.000192951 3 6 -0.000006561 -0.000665483 -0.001186533 4 6 0.000371584 -0.000792434 -0.001729426 5 6 -0.000182842 -0.000537489 -0.000641369 6 6 -0.001264773 0.000174920 0.001309535 7 1 -0.000037970 -0.000060372 -0.000050438 8 1 -0.000162274 0.000065130 0.000235925 9 1 -0.000047532 -0.000024318 -0.000020505 10 6 -0.000320126 -0.000628252 -0.000335048 11 6 0.000105099 -0.000346835 -0.001763335 12 1 0.000002012 -0.000058996 -0.000089248 13 1 -0.000143589 0.000055110 0.000243963 14 1 -0.000157414 0.000087752 -0.000199747 15 16 0.002004249 -0.000210801 0.002674674 16 8 0.002115777 0.000261009 0.001507064 17 8 -0.000239083 0.003014070 -0.000888973 18 1 0.000038589 -0.000138605 -0.000257686 19 1 -0.000117650 -0.000086286 0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014070 RMS 0.000900146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008185938 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.63373 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647933 -1.127444 -0.140145 2 6 0 -1.476823 -1.400848 0.569323 3 6 0 -0.513906 -0.395612 0.734500 4 6 0 -0.747608 0.890525 0.203764 5 6 0 -1.943404 1.168047 -0.466977 6 6 0 -2.885767 0.154053 -0.651366 7 1 0 0.952735 -1.720738 1.631394 8 1 0 -3.377950 -1.919450 -0.303931 9 1 0 -1.297497 -2.399381 0.962834 10 6 0 0.825298 -0.673747 1.310832 11 6 0 0.372938 1.881885 0.254828 12 1 0 -2.126109 2.162531 -0.871202 13 1 0 -3.800692 0.356501 -1.205119 14 1 0 0.617629 2.196922 1.287706 15 16 0 2.009209 -0.287722 -0.059205 16 8 0 1.570825 1.318153 -0.313035 17 8 0 1.667993 -1.204596 -1.139380 18 1 0 0.199335 2.780956 -0.368743 19 1 0 1.056655 -0.047927 2.188138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419639 1.401781 0.000000 4 C 2.793154 2.432237 1.410832 0.000000 5 C 2.423316 2.809063 2.435578 1.398870 0.000000 6 C 1.400052 2.427534 2.801514 2.417718 1.396507 7 H 4.056496 2.670782 2.170579 3.427534 4.597375 8 H 1.089506 2.155413 3.406342 3.882320 3.408393 9 H 2.158255 1.088153 2.163617 3.420825 3.897191 10 C 3.791373 2.525525 1.484246 2.479230 3.770746 11 C 4.282257 3.781119 2.490697 1.497006 2.529033 12 H 3.410379 3.897994 3.423678 2.161901 1.088935 13 H 2.159888 3.411346 3.889827 3.404622 2.157077 14 H 4.873814 4.224542 2.882298 2.178411 3.270533 15 S 4.732933 3.713020 2.647209 3.009561 4.231866 16 O 4.879422 4.178478 2.894896 2.413520 3.520801 17 O 4.430761 3.584418 2.987736 3.468241 4.373071 18 H 4.840948 4.601842 3.437505 2.190478 2.683738 19 H 4.506687 3.296887 2.168089 2.841443 4.186715 6 7 8 9 10 6 C 0.000000 7 H 4.843546 0.000000 8 H 2.159252 4.747611 0.000000 9 H 3.412956 2.443578 2.482602 0.000000 10 C 4.278724 1.102356 4.671888 2.757748 0.000000 11 C 3.798124 3.899999 5.369499 4.649824 2.801969 12 H 2.158563 5.551761 4.307142 4.986114 4.638594 13 H 1.088446 5.912343 2.484110 4.308235 5.365744 14 H 4.495230 3.946958 5.953359 4.989915 2.878264 15 S 4.950415 2.455157 5.634173 4.054376 1.851395 16 O 4.618529 3.660287 5.913758 4.865714 2.675896 17 O 4.777114 2.907781 5.164353 3.826349 2.644896 18 H 4.061815 4.983313 5.907197 5.554231 3.892014 19 H 4.862743 1.766086 5.420215 3.545805 1.102199 11 12 13 14 15 11 C 0.000000 12 H 2.755348 0.000000 13 H 4.677331 2.485453 0.000000 14 H 1.107230 3.491441 5.396562 0.000000 15 S 2.735543 4.874827 5.956768 3.150257 0.000000 16 O 1.440554 3.832995 5.529357 2.059900 1.683878 17 O 3.625928 5.079831 5.687518 4.308635 1.457348 18 H 1.107839 2.458170 4.751602 1.805516 3.576065 19 H 2.815907 4.937172 5.938987 2.458225 2.452633 16 17 18 19 16 O 0.000000 17 O 2.656417 0.000000 18 H 2.005962 4.316881 0.000000 19 H 2.895930 3.575471 3.908352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493026 0.8455573 0.6994316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2669132279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736916343653E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001278698 0.000169515 0.001312277 2 6 -0.000561130 -0.000194814 -0.000075158 3 6 -0.000044486 -0.000566664 -0.001049805 4 6 0.000292678 -0.000694824 -0.001561737 5 6 -0.000196989 -0.000495443 -0.000620414 6 6 -0.001128866 0.000154545 0.001156028 7 1 -0.000036035 -0.000052918 -0.000047776 8 1 -0.000144576 0.000063509 0.000222177 9 1 -0.000049141 -0.000015424 -0.000003382 10 6 -0.000300475 -0.000560499 -0.000372514 11 6 0.000058149 -0.000292626 -0.001586630 12 1 -0.000001027 -0.000056429 -0.000087124 13 1 -0.000123963 0.000047472 0.000214225 14 1 -0.000155584 0.000083283 -0.000196418 15 16 0.001741064 -0.000241959 0.002157702 16 8 0.001899709 0.000257979 0.001659835 17 8 0.000086928 0.002606122 -0.000879322 18 1 0.000041678 -0.000137763 -0.000234831 19 1 -0.000099237 -0.000073063 -0.000007133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606122 RMS 0.000802382 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009795798 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.89929 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657296 -1.126091 -0.130537 2 6 0 -1.480935 -1.402214 0.569270 3 6 0 -0.514234 -0.399454 0.727040 4 6 0 -0.745555 0.885548 0.192571 5 6 0 -1.944683 1.164776 -0.471550 6 6 0 -2.894008 0.154916 -0.643186 7 1 0 0.949512 -1.725449 1.627174 8 1 0 -3.392250 -1.915349 -0.285117 9 1 0 -1.301966 -2.400608 0.963296 10 6 0 0.823095 -0.677878 1.307867 11 6 0 0.372841 1.879773 0.243387 12 1 0 -2.126050 2.158224 -0.878998 13 1 0 -3.813434 0.360324 -1.188318 14 1 0 0.604393 2.206095 1.276039 15 16 0 2.013892 -0.288284 -0.053550 16 8 0 1.581402 1.319380 -0.303562 17 8 0 1.669131 -1.191088 -1.144608 18 1 0 0.201396 2.771967 -0.390871 19 1 0 1.048682 -0.053668 2.188018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419949 1.401760 0.000000 4 C 2.793895 2.432395 1.410814 0.000000 5 C 2.423258 2.808525 2.435080 1.398904 0.000000 6 C 1.399936 2.427238 2.801459 2.418298 1.396601 7 H 4.056826 2.670339 2.170497 3.427630 4.597217 8 H 1.089486 2.155553 3.406666 3.883067 3.408428 9 H 2.158190 1.088153 2.163552 3.420882 3.896644 10 C 3.792496 2.525618 1.484362 2.479688 3.771246 11 C 4.284480 3.783401 2.493130 1.497289 2.528492 12 H 3.410153 3.897483 3.423305 2.161881 1.088965 13 H 2.159857 3.411188 3.889804 3.405084 2.157111 14 H 4.870374 4.227058 2.888185 2.177179 3.261319 15 S 4.746351 3.720559 2.648226 3.008821 4.237502 16 O 4.896615 4.188893 2.899693 2.418489 3.533469 17 O 4.444158 3.592335 2.982756 3.454153 4.366091 18 H 4.840945 4.601727 3.437987 2.189907 2.682392 19 H 4.501118 3.292094 2.167194 2.843101 4.185468 6 7 8 9 10 6 C 0.000000 7 H 4.843858 0.000000 8 H 2.159272 4.748032 0.000000 9 H 3.412637 2.442484 2.482599 0.000000 10 C 4.279838 1.102426 4.673122 2.757248 0.000000 11 C 3.799138 3.904490 5.371981 4.652409 2.806675 12 H 2.158381 5.551837 4.306966 4.985590 4.639322 13 H 1.088441 5.912960 2.484322 4.308092 5.367141 14 H 4.486600 3.962253 5.949510 4.995371 2.892429 15 S 4.963021 2.454217 5.650428 4.060887 1.850200 16 O 4.636877 3.660329 5.933046 4.874121 2.675962 17 O 4.783868 2.913103 5.184675 3.838439 2.644579 18 H 4.061299 4.985873 5.907318 5.554223 3.895337 19 H 4.858398 1.766136 5.413329 3.540286 1.102358 11 12 13 14 15 11 C 0.000000 12 H 2.753495 0.000000 13 H 4.677970 2.485033 0.000000 14 H 1.107462 3.478763 5.384898 0.000000 15 S 2.735268 4.879127 5.972111 3.158547 0.000000 16 O 1.440075 3.844475 5.550391 2.058142 1.683489 17 O 3.610691 5.068711 5.698009 4.305120 1.457506 18 H 1.108010 2.456003 4.750874 1.805881 3.572682 19 H 2.824277 4.937405 5.933903 2.477020 2.451796 16 17 18 19 16 O 0.000000 17 O 2.649057 0.000000 18 H 2.005504 4.292804 0.000000 19 H 2.894308 3.575623 3.918261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570119 0.8425584 0.6973605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2046251461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000578 -0.000102 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741026101954E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169103 0.000176183 0.001240055 2 6 -0.000556321 -0.000129158 0.000024323 3 6 -0.000071527 -0.000487575 -0.000927933 4 6 0.000231663 -0.000612669 -0.001402643 5 6 -0.000199108 -0.000455535 -0.000593431 6 6 -0.000999076 0.000138441 0.001011214 7 1 -0.000033700 -0.000048937 -0.000049010 8 1 -0.000128614 0.000062619 0.000208420 9 1 -0.000050401 -0.000007785 0.000011087 10 6 -0.000276558 -0.000520489 -0.000402988 11 6 0.000024338 -0.000246605 -0.001428727 12 1 -0.000002662 -0.000053596 -0.000083786 13 1 -0.000106406 0.000041174 0.000185789 14 1 -0.000150629 0.000077642 -0.000193919 15 16 0.001521762 -0.000235419 0.001735755 16 8 0.001678377 0.000255273 0.001735857 17 8 0.000327463 0.002249604 -0.000844656 18 1 0.000043913 -0.000136708 -0.000212180 19 1 -0.000083413 -0.000066458 -0.000013228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249604 RMS 0.000718778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011626919 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 7.16487 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666738 -1.124544 -0.120544 2 6 0 -1.485436 -1.403236 0.569951 3 6 0 -0.514762 -0.403094 0.719780 4 6 0 -0.743761 0.880688 0.181495 5 6 0 -1.946060 1.161485 -0.476353 6 6 0 -2.902067 0.155759 -0.635326 7 1 0 0.946195 -1.730363 1.622305 8 1 0 -3.406583 -1.910988 -0.265699 9 1 0 -1.307048 -2.401299 0.965081 10 6 0 0.820880 -0.682173 1.304396 11 6 0 0.372440 1.877776 0.232017 12 1 0 -2.126063 2.153796 -0.887240 13 1 0 -3.825630 0.363941 -1.172338 14 1 0 0.590356 2.215876 1.264097 15 16 0 2.018424 -0.288859 -0.048508 16 8 0 1.591766 1.320681 -0.292873 17 8 0 1.671671 -1.178220 -1.150083 18 1 0 0.203629 2.762614 -0.413434 19 1 0 1.041273 -0.059652 2.187277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420255 1.401763 0.000000 4 C 2.794642 2.432548 1.410775 0.000000 5 C 2.423201 2.807974 2.434595 1.398976 0.000000 6 C 1.399841 2.426933 2.801402 2.418885 1.396677 7 H 4.056825 2.669699 2.170390 3.427750 4.596987 8 H 1.089466 2.155674 3.406984 3.883820 3.408459 9 H 2.158111 1.088154 2.163496 3.420927 3.896088 10 C 3.793365 2.525556 1.484453 2.480230 3.771750 11 C 4.286587 3.785623 2.495478 1.497546 2.527905 12 H 3.409936 3.896959 3.422936 2.161888 1.088996 13 H 2.159835 3.411011 3.889769 3.405556 2.157141 14 H 4.866651 4.229506 2.894230 2.175918 3.251816 15 S 4.759653 3.728453 2.649594 3.008390 4.243075 16 O 4.913621 4.199210 2.904191 2.423490 3.546156 17 O 4.459218 3.602288 2.979547 3.441876 4.360747 18 H 4.840949 4.601553 3.438309 2.189323 2.681182 19 H 4.495484 3.287130 2.166275 2.844951 4.184526 6 7 8 9 10 6 C 0.000000 7 H 4.843911 0.000000 8 H 2.159307 4.748038 0.000000 9 H 3.412321 2.441148 2.482593 0.000000 10 C 4.280769 1.102485 4.674037 2.756557 0.000000 11 C 3.800003 3.909062 5.374335 4.654949 2.811483 12 H 2.158193 5.551872 4.306799 4.985055 4.640093 13 H 1.088435 5.913244 2.484532 4.307943 5.368298 14 H 4.477600 3.978409 5.945317 5.000786 2.907482 15 S 4.975266 2.453411 5.666496 4.067989 1.849097 16 O 4.654981 3.659719 5.952136 4.882490 2.675249 17 O 4.792030 2.918443 5.206510 3.852610 2.644688 18 H 4.060822 4.988235 5.907454 5.554138 3.898525 19 H 4.854217 1.766214 5.406289 3.534359 1.102536 11 12 13 14 15 11 C 0.000000 12 H 2.751625 0.000000 13 H 4.678430 2.484631 0.000000 14 H 1.107695 3.465694 5.372784 0.000000 15 S 2.735373 4.883320 5.986828 3.167966 0.000000 16 O 1.439659 3.856112 5.571085 2.056295 1.682965 17 O 3.596848 5.059071 5.709560 4.303184 1.457624 18 H 1.108170 2.454102 4.750210 1.806264 3.569054 19 H 2.832668 4.938019 5.929013 2.496720 2.450734 16 17 18 19 16 O 0.000000 17 O 2.643048 0.000000 18 H 2.005151 4.269423 0.000000 19 H 2.891281 3.575832 3.928172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644315 0.8394574 0.6952120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1311563723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000581 -0.000100 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744750433404E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067330 0.000183331 0.001164715 2 6 -0.000546207 -0.000075641 0.000104358 3 6 -0.000090651 -0.000425253 -0.000817750 4 6 0.000185095 -0.000544146 -0.001252617 5 6 -0.000191711 -0.000418399 -0.000562353 6 6 -0.000878138 0.000126255 0.000878279 7 1 -0.000031010 -0.000046882 -0.000051879 8 1 -0.000114185 0.000062153 0.000194503 9 1 -0.000051100 -0.000001428 0.000022518 10 6 -0.000250907 -0.000496432 -0.000423008 11 6 0.000002399 -0.000209828 -0.001287274 12 1 -0.000003056 -0.000050718 -0.000079738 13 1 -0.000090945 0.000036125 0.000159535 14 1 -0.000142996 0.000070914 -0.000191423 15 16 0.001338129 -0.000206439 0.001398008 16 8 0.001460015 0.000249415 0.001746019 17 8 0.000497227 0.001945961 -0.000795194 18 1 0.000045395 -0.000135237 -0.000189983 19 1 -0.000070025 -0.000063751 -0.000016717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945961 RMS 0.000646303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013632180 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.43048 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676229 -1.122780 -0.110229 2 6 0 -1.490308 -1.403931 0.571338 3 6 0 -0.515465 -0.406584 0.712750 4 6 0 -0.742184 0.875913 0.170608 5 6 0 -1.947469 1.158179 -0.481344 6 6 0 -2.909891 0.156606 -0.627831 7 1 0 0.942834 -1.735635 1.616620 8 1 0 -3.420924 -1.906327 -0.245788 9 1 0 -1.312742 -2.401486 0.968128 10 6 0 0.818681 -0.686723 1.300448 11 6 0 0.371786 1.875862 0.220724 12 1 0 -2.126053 2.149269 -0.895865 13 1 0 -3.837217 0.367399 -1.157275 14 1 0 0.575740 2.226141 1.251843 15 16 0 2.022829 -0.289388 -0.044001 16 8 0 1.601779 1.322037 -0.281233 17 8 0 1.675447 -1.165934 -1.155720 18 1 0 0.206009 2.752912 -0.436298 19 1 0 1.034404 -0.066139 2.186081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.420564 1.401791 0.000000 4 C 2.795384 2.432687 1.410716 0.000000 5 C 2.423137 2.807410 2.434129 1.399081 0.000000 6 C 1.399764 2.426623 2.801360 2.419475 1.396733 7 H 4.056502 2.668861 2.170251 3.427888 4.596680 8 H 1.089446 2.155777 3.407303 3.884571 3.408483 9 H 2.158017 1.088158 2.163447 3.420953 3.895519 10 C 3.794015 2.525355 1.484524 2.480861 3.772272 11 C 4.288564 3.787792 2.497772 1.497778 2.527235 12 H 3.409724 3.896420 3.422575 2.161918 1.089026 13 H 2.159823 3.410820 3.889741 3.406037 2.157165 14 H 4.862696 4.231911 2.900447 2.174652 3.242078 15 S 4.772848 3.736707 2.651291 3.008203 4.248529 16 O 4.930287 4.209369 2.908412 2.428447 3.558660 17 O 4.475712 3.614053 2.977900 3.431214 4.356812 18 H 4.840929 4.601322 3.438496 2.188728 2.680050 19 H 4.489802 3.281959 2.165341 2.847079 4.183980 6 7 8 9 10 6 C 0.000000 7 H 4.843720 0.000000 8 H 2.159352 4.747640 0.000000 9 H 3.412009 2.439574 2.482581 0.000000 10 C 4.281555 1.102540 4.674669 2.755688 0.000000 11 C 3.800697 3.913761 5.376545 4.657463 2.816444 12 H 2.157997 5.551857 4.306640 4.984508 4.640915 13 H 1.088429 5.913216 2.484741 4.307788 5.369261 14 H 4.468308 3.995434 5.940835 5.006176 2.923381 15 S 4.987133 2.452688 5.682399 4.075709 1.848078 16 O 4.672636 3.658608 5.970858 4.890805 2.673963 17 O 4.801365 2.923550 5.229642 3.868669 2.645081 18 H 4.060335 4.990434 5.907575 5.553993 3.901633 19 H 4.850276 1.766321 5.399095 3.527939 1.102726 11 12 13 14 15 11 C 0.000000 12 H 2.749677 0.000000 13 H 4.678680 2.484246 0.000000 14 H 1.107925 3.452281 5.360314 0.000000 15 S 2.735751 4.887325 6.000907 3.178234 0.000000 16 O 1.439294 3.867663 5.591195 2.054382 1.682336 17 O 3.584222 5.050692 5.721938 4.302544 1.457712 18 H 1.108322 2.452365 4.749542 1.806657 3.565154 19 H 2.841313 4.939120 5.924414 2.517483 2.449508 16 17 18 19 16 O 0.000000 17 O 2.638210 0.000000 18 H 2.004900 4.246665 0.000000 19 H 2.887315 3.576048 3.938294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715725 0.8362870 0.6930124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0485867068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 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) = -0.748129705878E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972247 0.000189773 0.001086754 2 6 -0.000530548 -0.000033292 0.000165402 3 6 -0.000103676 -0.000376095 -0.000717782 4 6 0.000149765 -0.000486711 -0.001112413 5 6 -0.000178004 -0.000383983 -0.000528317 6 6 -0.000767282 0.000117199 0.000758796 7 1 -0.000028129 -0.000045621 -0.000054945 8 1 -0.000101029 0.000061838 0.000180435 9 1 -0.000051079 0.000003732 0.000030940 10 6 -0.000225298 -0.000480129 -0.000431662 11 6 -0.000009797 -0.000181479 -0.001160075 12 1 -0.000002581 -0.000047890 -0.000075208 13 1 -0.000077432 0.000032103 0.000135947 14 1 -0.000133330 0.000063371 -0.000188403 15 16 0.001182102 -0.000167527 0.001131976 16 8 0.001251064 0.000239207 0.001703526 17 8 0.000610110 0.001691755 -0.000738052 18 1 0.000046226 -0.000133187 -0.000168515 19 1 -0.000058835 -0.000063063 -0.000018404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703526 RMS 0.000582378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015775329 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.69611 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685744 -1.120788 -0.099649 2 6 0 -1.495523 -1.404328 0.573381 3 6 0 -0.516321 -0.409973 0.705971 4 6 0 -0.740787 0.871193 0.159961 5 6 0 -1.948859 1.154861 -0.486489 6 6 0 -2.917453 0.157478 -0.620716 7 1 0 0.939467 -1.741360 1.610037 8 1 0 -3.435251 -1.901335 -0.225490 9 1 0 -1.319025 -2.401215 0.972338 10 6 0 0.816517 -0.691585 1.296072 11 6 0 0.370931 1.873991 0.209506 12 1 0 -2.125940 2.144653 -0.904817 13 1 0 -3.848171 0.370745 -1.143161 14 1 0 0.560753 2.236773 1.239243 15 16 0 2.027128 -0.289832 -0.039940 16 8 0 1.611343 1.323420 -0.268896 17 8 0 1.680299 -1.154133 -1.161463 18 1 0 0.208521 2.742863 -0.459357 19 1 0 1.028032 -0.073299 2.184569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420883 1.401841 0.000000 4 C 2.796112 2.432806 1.410638 0.000000 5 C 2.423061 2.806829 2.433687 1.399216 0.000000 6 C 1.399701 2.426313 2.801345 2.420067 1.396769 7 H 4.055896 2.667850 2.170079 3.428033 4.596297 8 H 1.089427 2.155865 3.407629 3.885309 3.408492 9 H 2.157909 1.088164 2.163406 3.420961 3.894938 10 C 3.794480 2.525037 1.484581 2.481576 3.772823 11 C 4.290401 3.789912 2.500037 1.497990 2.526457 12 H 3.409513 3.895865 3.422225 2.161967 1.089056 13 H 2.159820 3.410623 3.889734 3.406525 2.157184 14 H 4.858558 4.234296 2.906843 2.173399 3.232157 15 S 4.785939 3.745309 2.653290 3.008204 4.253824 16 O 4.946489 4.219320 2.912382 2.433298 3.570826 17 O 4.493428 3.627414 2.977620 3.421953 4.354059 18 H 4.840863 4.601034 3.438570 2.188124 2.678951 19 H 4.484084 3.276567 2.164400 2.849530 4.183875 6 7 8 9 10 6 C 0.000000 7 H 4.843313 0.000000 8 H 2.159405 4.746885 0.000000 9 H 3.411701 2.437797 2.482556 0.000000 10 C 4.282233 1.102596 4.675059 2.754664 0.000000 11 C 3.801205 3.918607 5.378600 4.659962 2.821586 12 H 2.157793 5.551784 4.306484 4.983948 4.641789 13 H 1.088424 5.912915 2.484949 4.307630 5.370076 14 H 4.458792 4.013285 5.936112 5.011560 2.940055 15 S 4.998627 2.452011 5.698154 4.084040 1.847137 16 O 4.689690 3.657141 5.989077 4.899043 2.672287 17 O 4.811659 2.928289 5.253876 3.886420 2.645666 18 H 4.059799 4.992487 5.907652 5.553799 3.904692 19 H 4.846621 1.766453 5.391752 3.520990 1.102924 11 12 13 14 15 11 C 0.000000 12 H 2.747606 0.000000 13 H 4.678705 2.483876 0.000000 14 H 1.108152 3.438574 5.347571 0.000000 15 S 2.736301 4.891084 6.014366 3.189091 0.000000 16 O 1.438965 3.878931 5.610546 2.052422 1.681631 17 O 3.572609 5.043344 5.734943 4.302908 1.457779 18 H 1.108465 2.450714 4.748820 1.807051 3.560967 19 H 2.850367 4.940764 5.920161 2.539375 2.448167 16 17 18 19 16 O 0.000000 17 O 2.634331 0.000000 18 H 2.004745 4.224413 0.000000 19 H 2.882805 3.576252 3.948761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784595 0.8330740 0.6907849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9589055176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000576 -0.000109 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751195296618E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000882716 0.000194505 0.001006902 2 6 -0.000509297 -0.000000624 0.000208896 3 6 -0.000111873 -0.000336630 -0.000627258 4 6 0.000122817 -0.000437651 -0.000982632 5 6 -0.000161034 -0.000351917 -0.000491958 6 6 -0.000666906 0.000110247 0.000653151 7 1 -0.000025239 -0.000044401 -0.000057406 8 1 -0.000088899 0.000061434 0.000166289 9 1 -0.000050255 0.000007827 0.000036603 10 6 -0.000200824 -0.000466184 -0.000429713 11 6 -0.000014563 -0.000159862 -0.001045251 12 1 -0.000001648 -0.000045136 -0.000070299 13 1 -0.000065670 0.000028851 0.000115200 14 1 -0.000122325 0.000055342 -0.000184651 15 16 0.001046990 -0.000127478 0.000924497 16 8 0.001056284 0.000224957 0.001622188 17 8 0.000678187 0.001480413 -0.000677601 18 1 0.000046521 -0.000130517 -0.000148014 19 1 -0.000049551 -0.000063176 -0.000018945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622188 RMS 0.000525016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018046347 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.96176 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695261 -1.118561 -0.088860 2 6 0 -1.501048 -1.404455 0.576021 3 6 0 -0.517312 -0.413300 0.699451 4 6 0 -0.739534 0.866503 0.149584 5 6 0 -1.950192 1.151534 -0.491752 6 6 0 -2.924744 0.158395 -0.613974 7 1 0 0.936122 -1.747586 1.602539 8 1 0 -3.449542 -1.895997 -0.204901 9 1 0 -1.325851 -2.400531 0.977587 10 6 0 0.814396 -0.696789 1.291321 11 6 0 0.369924 1.872126 0.198348 12 1 0 -2.125671 2.139962 -0.914040 13 1 0 -3.858503 0.374022 -1.129974 14 1 0 0.545565 2.247672 1.226262 15 16 0 2.031337 -0.290173 -0.036236 16 8 0 1.620392 1.324799 -0.256081 17 8 0 1.686082 -1.142709 -1.167274 18 1 0 0.211160 2.732469 -0.482535 19 1 0 1.022103 -0.081230 2.182854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421217 1.401913 0.000000 4 C 2.796820 2.432900 1.410544 0.000000 5 C 2.422969 2.806234 2.433273 1.399374 0.000000 6 C 1.399652 2.426005 2.801366 2.420657 1.396787 7 H 4.055052 2.666697 2.169875 3.428172 4.595842 8 H 1.089409 2.155941 3.407964 3.886027 3.408486 9 H 2.157786 1.088171 2.163373 3.420946 3.894345 10 C 3.794796 2.524623 1.484628 2.482367 3.773406 11 C 4.292092 3.791986 2.502292 1.498183 2.525556 12 H 3.409301 3.895296 3.421889 2.162029 1.089087 13 H 2.159828 3.410424 3.889760 3.407018 2.157197 14 H 4.854279 4.236681 2.913419 2.172175 3.222095 15 S 4.798930 3.754228 2.655561 3.008348 4.258943 16 O 4.962140 4.229020 2.916129 2.438001 3.582546 17 O 4.512175 3.642167 2.978530 3.413892 4.352283 18 H 4.840733 4.600689 3.438550 2.187515 2.677851 19 H 4.478340 3.270952 2.163458 2.852324 4.184227 6 7 8 9 10 6 C 0.000000 7 H 4.842725 0.000000 8 H 2.159463 4.745831 0.000000 9 H 3.411397 2.435862 2.482518 0.000000 10 C 4.282833 1.102655 4.675248 2.753511 0.000000 11 C 3.801523 3.923602 5.380491 4.662453 2.826919 12 H 2.157583 5.551647 4.306330 4.983377 4.642711 13 H 1.088419 5.912383 2.485155 4.307468 5.370781 14 H 4.449111 4.031898 5.931197 5.016954 2.957423 15 S 5.009764 2.451353 5.713769 4.092941 1.846264 16 O 4.706043 3.655441 6.006694 4.907176 2.670375 17 O 4.822730 2.932606 5.279037 3.905674 2.646388 18 H 4.059190 4.994396 5.907666 5.553562 3.907719 19 H 4.843270 1.766607 5.384270 3.513505 1.103126 11 12 13 14 15 11 C 0.000000 12 H 2.745385 0.000000 13 H 4.678498 2.483521 0.000000 14 H 1.108373 3.424616 5.334625 0.000000 15 S 2.736944 4.894570 6.027241 3.200324 0.000000 16 O 1.438660 3.889780 5.629028 2.050435 1.680876 17 O 3.561801 5.036816 5.748416 4.304006 1.457829 18 H 1.108601 2.449090 4.748010 1.807440 3.556486 19 H 2.859930 4.942967 5.916282 2.562409 2.446747 16 17 18 19 16 O 0.000000 17 O 2.631194 0.000000 18 H 2.004682 4.202531 0.000000 19 H 2.878067 3.576445 3.959649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851232 0.8298395 0.6885483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8638875616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753972123686E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000797723 0.000196646 0.000926034 2 6 -0.000482882 0.000023906 0.000236721 3 6 -0.000116106 -0.000303748 -0.000545715 4 6 0.000102018 -0.000394654 -0.000863462 5 6 -0.000143427 -0.000321812 -0.000453768 6 6 -0.000576849 0.000104624 0.000560907 7 1 -0.000022471 -0.000042775 -0.000058886 8 1 -0.000077600 0.000060749 0.000152159 9 1 -0.000048608 0.000010994 0.000039852 10 6 -0.000178041 -0.000451265 -0.000418798 11 6 -0.000014019 -0.000143071 -0.000941291 12 1 -0.000000611 -0.000042441 -0.000065058 13 1 -0.000055463 0.000026137 0.000097254 14 1 -0.000110618 0.000047146 -0.000180213 15 16 0.000927731 -0.000091579 0.000762953 16 8 0.000878764 0.000207789 0.001515005 17 8 0.000711359 0.001304002 -0.000616216 18 1 0.000046413 -0.000127314 -0.000128636 19 1 -0.000041866 -0.000063332 -0.000018842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515005 RMS 0.000472792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020474219 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 8.22742 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704757 -1.116103 -0.077911 2 6 0 -1.506840 -1.404342 0.579189 3 6 0 -0.518420 -0.416593 0.693192 4 6 0 -0.738401 0.861824 0.139493 5 6 0 -1.951451 1.148200 -0.497094 6 6 0 -2.931766 0.159370 -0.607583 7 1 0 0.932811 -1.754328 1.594150 8 1 0 -3.463766 -1.890311 -0.184115 9 1 0 -1.333160 -2.399484 0.983742 10 6 0 0.812321 -0.702346 1.286247 11 6 0 0.368808 1.870237 0.187224 12 1 0 -2.125224 2.135207 -0.923475 13 1 0 -3.868244 0.377267 -1.117658 14 1 0 0.530313 2.258765 1.212861 15 16 0 2.035469 -0.290406 -0.032808 16 8 0 1.628893 1.326148 -0.242964 17 8 0 1.692665 -1.131560 -1.173126 18 1 0 0.213927 2.721719 -0.505797 19 1 0 1.016565 -0.089973 2.181020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421567 1.402005 0.000000 4 C 2.797502 2.432969 1.410435 0.000000 5 C 2.422861 2.805625 2.432887 1.399552 0.000000 6 C 1.399614 2.425703 2.801427 2.421242 1.396785 7 H 4.054013 2.665433 2.169638 3.428298 4.595317 8 H 1.089391 2.156005 3.408310 3.886719 3.408461 9 H 2.157649 1.088180 2.163348 3.420910 3.893741 10 C 3.794991 2.524131 1.484668 2.483226 3.774025 11 C 4.293638 3.794016 2.504550 1.498361 2.524526 12 H 3.409084 3.894714 3.421566 2.162101 1.089119 13 H 2.159845 3.410227 3.889822 3.407513 2.157205 14 H 4.849897 4.239090 2.920178 2.170990 3.211923 15 S 4.811814 3.763422 2.658072 3.008600 4.263881 16 O 4.977183 4.238434 2.919672 2.442529 3.593760 17 O 4.531782 3.658121 2.980473 3.406850 4.351311 18 H 4.840525 4.600283 3.438446 2.186901 2.676733 19 H 4.472578 3.265119 2.162520 2.855461 4.185031 6 7 8 9 10 6 C 0.000000 7 H 4.841986 0.000000 8 H 2.159524 4.744534 0.000000 9 H 3.411098 2.433814 2.482464 0.000000 10 C 4.283379 1.102719 4.675270 2.752249 0.000000 11 C 3.801654 3.928743 5.382215 4.664939 2.832445 12 H 2.157366 5.551441 4.306175 4.982796 4.643678 13 H 1.088415 5.911661 2.485360 4.307305 5.371407 14 H 4.439309 4.051210 5.926132 5.022381 2.975415 15 S 5.020567 2.450697 5.729239 4.102346 1.845452 16 O 4.721644 3.653608 6.023640 4.915170 2.668345 17 O 4.834428 2.936501 5.304963 3.926236 2.647215 18 H 4.058494 4.996156 5.907599 5.553281 3.910719 19 H 4.840227 1.766780 5.376658 3.505499 1.103329 11 12 13 14 15 11 C 0.000000 12 H 2.743001 0.000000 13 H 4.678064 2.483179 0.000000 14 H 1.108589 3.410436 5.321528 0.000000 15 S 2.737618 4.897780 6.039579 3.211769 0.000000 16 O 1.438370 3.900136 5.646590 2.048434 1.680094 17 O 3.551610 5.030940 5.762234 4.305613 1.457868 18 H 1.108732 2.447463 4.747099 1.807820 3.551709 19 H 2.870059 4.945721 5.912779 2.586570 2.445276 16 17 18 19 16 O 0.000000 17 O 2.628611 0.000000 18 H 2.004701 4.180879 0.000000 19 H 2.873333 3.576634 3.970999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915952 0.8266006 0.6863168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7650434494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756480719634E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716779 0.000195863 0.000844849 2 6 -0.000451662 0.000041801 0.000251034 3 6 -0.000117129 -0.000275372 -0.000472717 4 6 0.000085477 -0.000355717 -0.000754946 5 6 -0.000126722 -0.000293206 -0.000414080 6 6 -0.000496746 0.000099423 0.000481217 7 1 -0.000019901 -0.000040525 -0.000059275 8 1 -0.000067007 0.000059642 0.000138148 9 1 -0.000046184 0.000013355 0.000041065 10 6 -0.000157126 -0.000433535 -0.000400824 11 6 -0.000009861 -0.000129355 -0.000847035 12 1 0.000000278 -0.000039769 -0.000059531 13 1 -0.000046630 0.000023785 0.000081941 14 1 -0.000098739 0.000039034 -0.000175318 15 16 0.000820735 -0.000062320 0.000636236 16 8 0.000720000 0.000189119 0.001393215 17 8 0.000717446 0.001154636 -0.000555084 18 1 0.000046040 -0.000123768 -0.000110451 19 1 -0.000035491 -0.000063089 -0.000018444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393215 RMS 0.000424735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023126493 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.49309 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714207 -1.113424 -0.066851 2 6 0 -1.512851 -1.404014 0.582810 3 6 0 -0.519629 -0.419870 0.687186 4 6 0 -0.737366 0.857146 0.129692 5 6 0 -1.952632 1.144867 -0.502475 6 6 0 -2.938533 0.160412 -0.601506 7 1 0 0.929541 -1.761573 1.584917 8 1 0 -3.477890 -1.884291 -0.163217 9 1 0 -1.340875 -2.398115 0.990664 10 6 0 0.810292 -0.708247 1.280899 11 6 0 0.367619 1.868303 0.176100 12 1 0 -2.124602 2.130401 -0.933054 13 1 0 -3.877443 0.380505 -1.106130 14 1 0 0.515090 2.270017 1.198996 15 16 0 2.039532 -0.290538 -0.029588 16 8 0 1.636837 1.327444 -0.229675 17 8 0 1.699932 -1.120598 -1.178999 18 1 0 0.216830 2.710597 -0.529147 19 1 0 1.011370 -0.099531 2.179129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421933 1.402114 0.000000 4 C 2.798155 2.433010 1.410312 0.000000 5 C 2.422734 2.805003 2.432528 1.399746 0.000000 6 C 1.399584 2.425408 2.801527 2.421822 1.396768 7 H 4.052818 2.664084 2.169373 3.428403 4.594727 8 H 1.089373 2.156061 3.408668 3.887382 3.408416 9 H 2.157501 1.088190 2.163330 3.420851 3.893126 10 C 3.795088 2.523572 1.484704 2.484146 3.774679 11 C 4.295040 3.796003 2.506822 1.498528 2.523368 12 H 3.408862 3.894120 3.421257 2.162181 1.089151 13 H 2.159871 3.410033 3.889923 3.408008 2.157207 14 H 4.845451 4.241548 2.927129 2.169853 3.201659 15 S 4.824579 3.772835 2.660789 3.008940 4.268651 16 O 4.991586 4.247532 2.923027 2.446869 3.604448 17 O 4.552092 3.675087 2.983306 3.400671 4.351004 18 H 4.840230 4.599812 3.438265 2.186285 2.675591 19 H 4.466802 3.259079 2.161589 2.858934 4.186267 6 7 8 9 10 6 C 0.000000 7 H 4.841122 0.000000 8 H 2.159586 4.743045 0.000000 9 H 3.410803 2.431689 2.482395 0.000000 10 C 4.283889 1.102789 4.675153 2.750893 0.000000 11 C 3.801605 3.934021 5.383775 4.667418 2.838159 12 H 2.157143 5.551165 4.306017 4.982206 4.644686 13 H 1.088411 5.910780 2.485564 4.307140 5.371978 14 H 4.429419 4.071170 5.920961 5.027869 2.993979 15 S 5.031062 2.450031 5.744549 4.112171 1.844691 16 O 4.736479 3.651717 6.039875 4.922986 2.666279 17 O 4.846631 2.939997 5.331498 3.947910 2.648129 18 H 4.057708 4.997752 5.907440 5.552946 3.913688 19 H 4.837482 1.766965 5.368929 3.496998 1.103532 11 12 13 14 15 11 C 0.000000 12 H 2.740453 0.000000 13 H 4.677414 2.482849 0.000000 14 H 1.108801 3.396042 5.308314 0.000000 15 S 2.738284 4.900736 6.051433 3.223320 0.000000 16 O 1.438088 3.909976 5.663228 2.046427 1.679305 17 O 3.541875 5.025589 5.776307 4.307549 1.457900 18 H 1.108860 2.445828 4.746083 1.808189 3.546635 19 H 2.880783 4.949000 5.909640 2.611841 2.443774 16 17 18 19 16 O 0.000000 17 O 2.626425 0.000000 18 H 2.004799 4.159321 0.000000 19 H 2.868763 3.576830 3.982822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979051 0.8233715 0.6841007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6636278993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000549 -0.000138 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758738719307E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639426 0.000191824 0.000764245 2 6 -0.000416582 0.000054221 0.000253858 3 6 -0.000115393 -0.000249740 -0.000407845 4 6 0.000072076 -0.000319626 -0.000656682 5 6 -0.000112103 -0.000265845 -0.000373393 6 6 -0.000425873 0.000094385 0.000412894 7 1 -0.000017560 -0.000037592 -0.000058601 8 1 -0.000057051 0.000058030 0.000124363 9 1 -0.000043072 0.000015008 0.000040601 10 6 -0.000138034 -0.000412206 -0.000377618 11 6 -0.000003345 -0.000117307 -0.000761588 12 1 0.000000870 -0.000037083 -0.000053776 13 1 -0.000039006 0.000021672 0.000069023 14 1 -0.000087078 0.000031170 -0.000170303 15 16 0.000723543 -0.000040301 0.000535251 16 8 0.000580144 0.000170269 0.001265778 17 8 0.000702529 0.001025471 -0.000494799 18 1 0.000045539 -0.000120134 -0.000093431 19 1 -0.000030179 -0.000062217 -0.000017978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265778 RMS 0.000380196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026124587 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.75877 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723583 -1.110540 -0.055727 2 6 0 -1.519030 -1.403497 0.586808 3 6 0 -0.520921 -0.423139 0.681416 4 6 0 -0.736418 0.852468 0.120174 5 6 0 -1.953745 1.141542 -0.507854 6 6 0 -2.945065 0.161525 -0.595700 7 1 0 0.926311 -1.769287 1.574902 8 1 0 -3.491870 -1.877962 -0.142296 9 1 0 -1.348909 -2.396468 0.998208 10 6 0 0.808309 -0.714472 1.275316 11 6 0 0.366386 1.866310 0.164931 12 1 0 -2.123835 2.125564 -0.942699 13 1 0 -3.886156 0.383757 -1.095290 14 1 0 0.499956 2.281429 1.184604 15 16 0 2.043532 -0.290582 -0.026522 16 8 0 1.644238 1.328670 -0.216294 17 8 0 1.707774 -1.109759 -1.184868 18 1 0 0.219886 2.699072 -0.552629 19 1 0 1.006472 -0.109877 2.177218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422317 1.402239 0.000000 4 C 2.798780 2.433025 1.410178 0.000000 5 C 2.422591 2.804370 2.432195 1.399954 0.000000 6 C 1.399562 2.425117 2.801665 2.422396 1.396734 7 H 4.051496 2.662672 2.169081 3.428483 4.594075 8 H 1.089355 2.156109 3.409039 3.888014 3.408353 9 H 2.157341 1.088201 2.163319 3.420771 3.892501 10 C 3.795103 2.522955 1.484737 2.485122 3.775371 11 C 4.296305 3.797949 2.509113 1.498684 2.522090 12 H 3.408634 3.893515 3.420960 2.162268 1.089183 13 H 2.159906 3.409842 3.890060 3.408504 2.157205 14 H 4.840979 4.244095 2.934293 2.168769 3.191301 15 S 4.837207 3.782407 2.663675 3.009352 4.273276 16 O 5.005336 4.256287 2.926198 2.451020 3.614624 17 O 4.572952 3.692883 2.986896 3.395224 4.351256 18 H 4.839842 4.599263 3.438003 2.185664 2.674430 19 H 4.461018 3.252847 2.160668 2.862726 4.187905 6 7 8 9 10 6 C 0.000000 7 H 4.840154 0.000000 8 H 2.159648 4.741402 0.000000 9 H 3.410511 2.429518 2.482313 0.000000 10 C 4.284376 1.102865 4.674919 2.749452 0.000000 11 C 3.801389 3.939429 5.385174 4.669889 2.844061 12 H 2.156914 5.550817 4.305855 4.981607 4.645736 13 H 1.088407 5.909768 2.485766 4.306972 5.372511 14 H 4.419461 4.091748 5.915730 5.033464 3.013093 15 S 5.041276 2.449348 5.759674 4.122315 1.843974 16 O 4.750566 3.649814 6.055375 4.930578 2.664227 17 O 4.859238 2.943126 5.358488 3.970486 2.649112 18 H 4.056835 4.999166 5.907177 5.552544 3.916619 19 H 4.835015 1.767159 5.361096 3.488034 1.103735 11 12 13 14 15 11 C 0.000000 12 H 2.737747 0.000000 13 H 4.676562 2.482529 0.000000 14 H 1.109008 3.381419 5.295003 0.000000 15 S 2.738915 4.903478 6.062854 3.234918 0.000000 16 O 1.437809 3.919321 5.678975 2.044418 1.678520 17 O 3.532459 5.020677 5.790568 4.309684 1.457926 18 H 1.108985 2.444196 4.744970 1.808547 3.541258 19 H 2.892115 4.952768 5.906843 2.638216 2.442257 16 17 18 19 16 O 0.000000 17 O 2.624521 0.000000 18 H 2.004969 4.137721 0.000000 19 H 2.864448 3.577040 3.995120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040790 0.8201648 0.6819069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5606841161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760761860616E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565578 0.000184606 0.000684976 2 6 -0.000378508 0.000062155 0.000247224 3 6 -0.000111346 -0.000225889 -0.000350563 4 6 0.000060978 -0.000285485 -0.000568177 5 6 -0.000099919 -0.000239522 -0.000332200 6 6 -0.000363460 0.000089247 0.000354679 7 1 -0.000015446 -0.000034021 -0.000056967 8 1 -0.000047713 0.000055876 0.000110916 9 1 -0.000039396 0.000016029 0.000038801 10 6 -0.000120616 -0.000387211 -0.000350741 11 6 0.000004709 -0.000105918 -0.000684231 12 1 0.000001108 -0.000034350 -0.000047871 13 1 -0.000032436 0.000019726 0.000058231 14 1 -0.000075892 0.000023613 -0.000165560 15 16 0.000634522 -0.000025025 0.000453016 16 8 0.000458293 0.000152325 0.001139274 17 8 0.000671377 0.000911180 -0.000435778 18 1 0.000045046 -0.000116705 -0.000077458 19 1 -0.000025725 -0.000060632 -0.000017570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139274 RMS 0.000338749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029647887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.02446 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732856 -1.107474 -0.044584 2 6 0 -1.525320 -1.402817 0.591102 3 6 0 -0.522279 -0.426399 0.675860 4 6 0 -0.735544 0.847793 0.110929 5 6 0 -1.954811 1.138239 -0.513183 6 6 0 -2.951385 0.162712 -0.590113 7 1 0 0.923117 -1.777425 1.564174 8 1 0 -3.505658 -1.871364 -0.121435 9 1 0 -1.357165 -2.394583 1.006229 10 6 0 0.806369 -0.720993 1.269535 11 6 0 0.365133 1.864252 0.153660 12 1 0 -2.122968 2.120720 -0.952325 13 1 0 -3.894447 0.387037 -1.085025 14 1 0 0.484941 2.293037 1.169602 15 16 0 2.047470 -0.290553 -0.023567 16 8 0 1.651120 1.329816 -0.202862 17 8 0 1.716090 -1.098998 -1.190710 18 1 0 0.223118 2.687098 -0.576326 19 1 0 1.001835 -0.120962 2.175312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422716 1.402379 0.000000 4 C 2.799377 2.433014 1.410033 0.000000 5 C 2.422430 2.803725 2.431884 1.400174 0.000000 6 C 1.399547 2.424832 2.801838 2.422963 1.396686 7 H 4.050072 2.661212 2.168766 3.428535 4.593363 8 H 1.089337 2.156150 3.409421 3.888617 3.408270 9 H 2.157171 1.088213 2.163314 3.420670 3.891867 10 C 3.795048 2.522287 1.484770 2.486152 3.776101 11 C 4.297440 3.799856 2.511429 1.498834 2.520696 12 H 3.408401 3.892899 3.420673 2.162360 1.089216 13 H 2.159947 3.409653 3.890232 3.408999 2.157197 14 H 4.836522 4.246781 2.941702 2.167741 3.180835 15 S 4.849672 3.792067 2.666695 3.009832 4.277782 16 O 5.018434 4.264673 2.929182 2.454990 3.624326 17 O 4.594214 3.711320 2.991115 3.390394 4.351987 18 H 4.839350 4.598622 3.437651 2.185039 2.673261 19 H 4.455228 3.246442 2.159761 2.866818 4.189910 6 7 8 9 10 6 C 0.000000 7 H 4.839097 0.000000 8 H 2.159709 4.739637 0.000000 9 H 3.410221 2.427318 2.482218 0.000000 10 C 4.284850 1.102947 4.674583 2.747929 0.000000 11 C 3.801016 3.944960 5.386420 4.672351 2.850150 12 H 2.156679 5.550400 4.305687 4.980999 4.646828 13 H 1.088404 5.908644 2.485967 4.306803 5.373020 14 H 4.409447 4.112949 5.910490 5.039229 3.032768 15 S 5.051235 2.448648 5.774580 4.132669 1.843291 16 O 4.763943 3.647924 6.070135 4.937897 2.662212 17 O 4.872161 2.945922 5.385773 3.993742 2.650149 18 H 4.055883 5.000370 5.906799 5.552050 3.919498 19 H 4.832804 1.767358 5.353171 3.478647 1.103936 11 12 13 14 15 11 C 0.000000 12 H 2.734890 0.000000 13 H 4.675524 2.482218 0.000000 14 H 1.109212 3.366521 5.281593 0.000000 15 S 2.739499 4.906056 6.073894 3.246550 0.000000 16 O 1.437531 3.928227 5.693888 2.042407 1.677747 17 O 3.523247 5.016152 5.804963 4.311927 1.457951 18 H 1.109109 2.442597 4.743775 1.808895 3.535563 19 H 2.904056 4.956979 5.904357 2.665713 2.440734 16 17 18 19 16 O 0.000000 17 O 2.622824 0.000000 18 H 2.005213 4.115939 0.000000 19 H 2.860426 3.577264 4.007881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101392 0.8169925 0.6797402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4571051220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000222 -0.000067 0.000048 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) = -0.762564677092E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495292 0.000174441 0.000607815 2 6 -0.000338471 0.000066386 0.000233079 3 6 -0.000105372 -0.000203252 -0.000300252 4 6 0.000051689 -0.000252809 -0.000488783 5 6 -0.000090120 -0.000214159 -0.000291089 6 6 -0.000308647 0.000083963 0.000305262 7 1 -0.000013537 -0.000029927 -0.000054508 8 1 -0.000039008 0.000053182 0.000097919 9 1 -0.000035303 0.000016481 0.000035981 10 6 -0.000104718 -0.000358959 -0.000321457 11 6 0.000013837 -0.000094556 -0.000614325 12 1 0.000001004 -0.000031546 -0.000041918 13 1 -0.000026772 0.000017908 0.000049284 14 1 -0.000065317 0.000016322 -0.000161493 15 16 0.000552632 -0.000015460 0.000384499 16 8 0.000352828 0.000136075 0.001018078 17 8 0.000627847 0.000808039 -0.000378492 18 1 0.000044690 -0.000113787 -0.000062324 19 1 -0.000021970 -0.000058343 -0.000017276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018078 RMS 0.000300129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033968732 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 9.29016 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741993 -1.104254 -0.033469 2 6 0 -1.531662 -1.401997 0.595607 3 6 0 -0.523682 -0.429646 0.670493 4 6 0 -0.734737 0.843131 0.101941 5 6 0 -1.955855 1.134973 -0.518410 6 6 0 -2.957519 0.163976 -0.584692 7 1 0 0.919956 -1.785933 1.552812 8 1 0 -3.519201 -1.864545 -0.100722 9 1 0 -1.365540 -2.392504 1.014577 10 6 0 0.804473 -0.727775 1.263589 11 6 0 0.363879 1.862129 0.142218 12 1 0 -2.122060 2.115898 -0.961835 13 1 0 -3.902380 0.390355 -1.075210 14 1 0 0.470052 2.304917 1.153881 15 16 0 2.051345 -0.290469 -0.020690 16 8 0 1.657518 1.330873 -0.189383 17 8 0 1.724775 -1.088287 -1.196500 18 1 0 0.226562 2.674605 -0.600363 19 1 0 0.997424 -0.132723 2.173422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396169 0.000000 3 C 2.423131 1.402533 0.000000 4 C 2.799950 2.432981 1.409878 0.000000 5 C 2.422255 2.803068 2.431592 1.400405 0.000000 6 C 1.399537 2.424550 2.802041 2.423525 1.396625 7 H 4.048561 2.659714 2.168431 3.428559 4.592597 8 H 1.089319 2.156185 3.409815 3.889192 3.408170 9 H 2.156991 1.088226 2.163315 3.420548 3.891223 10 C 3.794933 2.521567 1.484803 2.487236 3.776872 11 C 4.298457 3.801731 2.513776 1.498979 2.519196 12 H 3.408161 3.892272 3.420394 2.162457 1.089249 13 H 2.159995 3.409466 3.890434 3.409494 2.157184 14 H 4.832130 4.249675 2.949407 2.166775 3.170229 15 S 4.861944 3.801744 2.669807 3.010373 4.282203 16 O 5.030889 4.272664 2.931969 2.458790 3.633607 17 O 4.615725 3.730207 2.995836 3.386079 4.353129 18 H 4.838746 4.597867 3.437195 2.184405 2.672101 19 H 4.449436 3.239882 2.158871 2.871185 4.192239 6 7 8 9 10 6 C 0.000000 7 H 4.837962 0.000000 8 H 2.159770 4.737770 0.000000 9 H 3.409933 2.425101 2.482113 0.000000 10 C 4.285317 1.103034 4.674157 2.746322 0.000000 11 C 3.800501 3.950615 5.387525 4.674805 2.856432 12 H 2.156439 5.549918 4.305513 4.980383 4.647965 13 H 1.088402 5.907423 2.486167 4.306631 5.373515 14 H 4.399376 4.134805 5.905301 5.045252 3.053047 15 S 5.060962 2.447930 5.789223 4.143118 1.842634 16 O 4.776660 3.646055 6.084157 4.944889 2.660234 17 O 4.885320 2.948416 5.413187 4.017448 2.651220 18 H 4.054858 5.001335 5.906290 5.551433 3.922306 19 H 4.830817 1.767559 5.345169 3.468880 1.104134 11 12 13 14 15 11 C 0.000000 12 H 2.731890 0.000000 13 H 4.674314 2.481913 0.000000 14 H 1.109413 3.351273 5.268070 0.000000 15 S 2.740030 4.908530 6.084602 3.258241 0.000000 16 O 1.437253 3.936769 5.708040 2.040391 1.676993 17 O 3.514137 5.011986 5.819447 4.314215 1.457974 18 H 1.109233 2.441073 4.742514 1.809234 3.529521 19 H 2.916608 4.961583 5.902143 2.694378 2.439213 16 17 18 19 16 O 0.000000 17 O 2.621286 0.000000 18 H 2.005531 4.093822 0.000000 19 H 2.856691 3.577501 4.021094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161044 0.8138666 0.6776042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3536988363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764161039421E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428782 0.000161721 0.000533520 2 6 -0.000297566 0.000067570 0.000213313 3 6 -0.000097858 -0.000181579 -0.000256215 4 6 0.000043925 -0.000221370 -0.000417809 5 6 -0.000082346 -0.000189775 -0.000250703 6 6 -0.000260582 0.000078576 0.000263346 7 1 -0.000011811 -0.000025460 -0.000051371 8 1 -0.000030975 0.000049984 0.000085483 9 1 -0.000030955 0.000016419 0.000032439 10 6 -0.000090207 -0.000328165 -0.000290770 11 6 0.000023815 -0.000082901 -0.000551242 12 1 0.000000617 -0.000028667 -0.000036033 13 1 -0.000021878 0.000016201 0.000041906 14 1 -0.000055390 0.000009158 -0.000158491 15 16 0.000477259 -0.000010423 0.000326269 16 8 0.000261732 0.000122057 0.000904745 17 8 0.000575206 0.000713757 -0.000323556 18 1 0.000044585 -0.000111682 -0.000047733 19 1 -0.000018789 -0.000055421 -0.000017099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904745 RMS 0.000264205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039416616 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.55586 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.750957 -1.100912 -0.022430 2 6 0 -1.537994 -1.401063 0.600240 3 6 0 -0.525109 -0.432870 0.665289 4 6 0 -0.733992 0.838494 0.093194 5 6 0 -1.956906 1.131763 -0.523482 6 6 0 -2.963489 0.165315 -0.579380 7 1 0 0.916821 -1.794752 1.540896 8 1 0 -3.532437 -1.857564 -0.080248 9 1 0 -1.373928 -2.390273 1.023101 10 6 0 0.802621 -0.734781 1.257510 11 6 0 0.362644 1.859944 0.130521 12 1 0 -2.121174 2.111132 -0.971126 13 1 0 -3.910016 0.393723 -1.065722 14 1 0 0.455282 2.317171 1.137299 15 16 0 2.055156 -0.290348 -0.017866 16 8 0 1.663469 1.331836 -0.175833 17 8 0 1.733725 -1.077607 -1.202210 18 1 0 0.230263 2.661501 -0.624898 19 1 0 0.993212 -0.145083 2.171555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423559 1.402699 0.000000 4 C 2.800502 2.432926 1.409713 0.000000 5 C 2.422066 2.802400 2.431316 1.400648 0.000000 6 C 1.399533 2.424269 2.802271 2.424084 1.396551 7 H 4.046974 2.658184 2.168080 3.428557 4.591781 8 H 1.089301 2.156215 3.410220 3.889743 3.408053 9 H 2.156803 1.088240 2.163320 3.420407 3.890568 10 C 3.794762 2.520796 1.484838 2.488374 3.777686 11 C 4.299369 3.803581 2.516164 1.499122 2.517595 12 H 3.407914 3.891633 3.420120 2.162558 1.089281 13 H 2.160048 3.409279 3.890662 3.409991 2.157166 14 H 4.827860 4.252863 2.957479 2.165875 3.159436 15 S 4.873988 3.811360 2.672972 3.010974 4.286571 16 O 5.042713 4.280233 2.934544 2.462434 3.642528 17 O 4.637327 3.749345 3.000928 3.382180 4.354623 18 H 4.838015 4.596969 3.436612 2.183758 2.670973 19 H 4.443645 3.233190 2.157998 2.875802 4.194849 6 7 8 9 10 6 C 0.000000 7 H 4.836759 0.000000 8 H 2.159832 4.735816 0.000000 9 H 3.409646 2.422868 2.482000 0.000000 10 C 4.285782 1.103126 4.673646 2.744626 0.000000 11 C 3.799854 3.956397 5.388502 4.677257 2.862915 12 H 2.156192 5.549378 4.305331 4.979756 4.649152 13 H 1.088399 5.906119 2.486367 4.306456 5.374001 14 H 4.389244 4.157381 5.900232 5.051641 3.074005 15 S 5.070476 2.447198 5.803555 4.153543 1.841995 16 O 4.788775 3.644200 6.097446 4.951497 2.658277 17 O 4.898632 2.950638 5.440551 4.041363 2.652302 18 H 4.053772 5.002022 5.905633 5.550654 3.925021 19 H 4.829024 1.767759 5.337106 3.458782 1.104331 11 12 13 14 15 11 C 0.000000 12 H 2.728749 0.000000 13 H 4.672947 2.481612 0.000000 14 H 1.109613 3.335571 5.254406 0.000000 15 S 2.740506 4.910961 6.095017 3.270040 0.000000 16 O 1.436975 3.945037 5.721512 2.038362 1.676261 17 O 3.505031 5.008163 5.833974 4.316508 1.458000 18 H 1.109359 2.439679 4.741208 1.809568 3.523087 19 H 2.929773 4.966523 5.900163 2.724289 2.437702 16 17 18 19 16 O 0.000000 17 O 2.619885 0.000000 18 H 2.005929 4.071194 0.000000 19 H 2.853203 3.577744 4.034744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219899 0.8107995 0.6755025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2512497338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765564635530E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366410 0.000146995 0.000462833 2 6 -0.000256884 0.000066301 0.000189785 3 6 -0.000089216 -0.000160871 -0.000217732 4 6 0.000037500 -0.000191096 -0.000354599 5 6 -0.000076028 -0.000166466 -0.000211728 6 6 -0.000218480 0.000073119 0.000227695 7 1 -0.000010241 -0.000020792 -0.000047710 8 1 -0.000023676 0.000046342 0.000073723 9 1 -0.000026523 0.000015901 0.000028457 10 6 -0.000076996 -0.000295720 -0.000259508 11 6 0.000034579 -0.000070864 -0.000494322 12 1 0.000000036 -0.000025727 -0.000030342 13 1 -0.000017633 0.000014599 0.000035832 14 1 -0.000046077 0.000001903 -0.000156907 15 16 0.000408077 -0.000008758 0.000276056 16 8 0.000182837 0.000110613 0.000800483 17 8 0.000516392 0.000627177 -0.000271679 18 1 0.000044826 -0.000110675 -0.000033322 19 1 -0.000016084 -0.000051980 -0.000017014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800483 RMS 0.000230958 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 = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046571606 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.82156 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759709 -1.097484 -0.011518 2 6 0 -1.544251 -1.400042 0.604915 3 6 0 -0.526537 -0.436060 0.660223 4 6 0 -0.733300 0.833896 0.084674 5 6 0 -1.957994 1.128629 -0.528340 6 6 0 -2.969316 0.166731 -0.574121 7 1 0 0.913709 -1.803817 1.528518 8 1 0 -3.545302 -1.850489 -0.060112 9 1 0 -1.382222 -2.387939 1.031653 10 6 0 0.800817 -0.741970 1.251328 11 6 0 0.361450 1.857700 0.118476 12 1 0 -2.120377 2.106463 -0.980087 13 1 0 -3.917412 0.397149 -1.056438 14 1 0 0.440615 2.329926 1.119685 15 16 0 2.058897 -0.290208 -0.015074 16 8 0 1.669012 1.332702 -0.162170 17 8 0 1.742826 -1.066946 -1.207816 18 1 0 0.234276 2.647670 -0.650117 19 1 0 0.989174 -0.157962 2.169714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424000 1.402877 0.000000 4 C 2.801038 2.432853 1.409538 0.000000 5 C 2.421865 2.801719 2.431050 1.400903 0.000000 6 C 1.399534 2.423987 2.802523 2.424641 1.396465 7 H 4.045321 2.656623 2.167718 3.428536 4.590924 8 H 1.089281 2.156239 3.410636 3.890275 3.407921 9 H 2.156607 1.088255 2.163328 3.420247 3.889902 10 C 3.794538 2.519972 1.484875 2.489569 3.778544 11 C 4.300191 3.805418 2.518600 1.499265 2.515897 12 H 3.407660 3.890981 3.419849 2.162666 1.089313 13 H 2.160107 3.409088 3.890912 3.410491 2.157143 14 H 4.823778 4.256447 2.966001 2.165047 3.148401 15 S 4.885762 3.820837 2.676148 3.011632 4.290915 16 O 5.053916 4.287350 2.936883 2.465937 3.651150 17 O 4.658850 3.768531 3.006259 3.378599 4.356410 18 H 4.837141 4.595895 3.435873 2.183094 2.669900 19 H 4.437860 3.226392 2.157146 2.880640 4.197691 6 7 8 9 10 6 C 0.000000 7 H 4.835497 0.000000 8 H 2.159894 4.733783 0.000000 9 H 3.409357 2.420614 2.481878 0.000000 10 C 4.286246 1.103222 4.673055 2.742833 0.000000 11 C 3.799088 3.962312 5.389366 4.679715 2.869613 12 H 2.155937 5.548789 4.305140 4.979118 4.650393 13 H 1.088397 5.904742 2.486565 4.306278 5.374483 14 H 4.379043 4.180764 5.895364 5.058531 3.095742 15 S 5.079788 2.446455 5.817521 4.163822 1.841366 16 O 4.800341 3.642342 6.110007 4.957662 2.656314 17 O 4.912007 2.952615 5.467675 4.065239 2.653372 18 H 4.052633 5.002381 5.904808 5.549665 3.927610 19 H 4.827390 1.767956 5.329000 3.448405 1.104525 11 12 13 14 15 11 C 0.000000 12 H 2.725470 0.000000 13 H 4.671433 2.481314 0.000000 14 H 1.109812 3.319285 5.240566 0.000000 15 S 2.740925 4.913411 6.105175 3.282014 0.000000 16 O 1.436699 3.953120 5.734379 2.036312 1.675555 17 O 3.495826 5.004669 5.848485 4.318767 1.458031 18 H 1.109487 2.438478 4.739879 1.809899 3.516198 19 H 2.943553 4.971737 5.898371 2.755551 2.436206 16 17 18 19 16 O 0.000000 17 O 2.618612 0.000000 18 H 2.006415 4.047854 0.000000 19 H 2.849902 3.577982 4.048813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278072 0.8078052 0.6734397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1505743208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 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) = -0.766789415812E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308582 0.000130835 0.000396584 2 6 -0.000217634 0.000063108 0.000164257 3 6 -0.000079807 -0.000141140 -0.000184130 4 6 0.000032363 -0.000162111 -0.000298518 5 6 -0.000070653 -0.000144435 -0.000174933 6 6 -0.000181620 0.000067744 0.000197137 7 1 -0.000008807 -0.000016102 -0.000043685 8 1 -0.000017188 0.000042339 0.000062755 9 1 -0.000022178 0.000014995 0.000024301 10 6 -0.000065039 -0.000262627 -0.000228416 11 6 0.000046098 -0.000058512 -0.000442872 12 1 -0.000000639 -0.000022759 -0.000024973 13 1 -0.000013929 0.000013099 0.000030815 14 1 -0.000037300 -0.000005728 -0.000157052 15 16 0.000345008 -0.000009422 0.000232434 16 8 0.000114037 0.000101998 0.000705610 17 8 0.000454156 0.000547891 -0.000223672 18 1 0.000045492 -0.000111021 -0.000018664 19 1 -0.000013779 -0.000048153 -0.000016979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705610 RMS 0.000200487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056116058 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.08726 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768204 -1.094011 -0.000788 2 6 0 -1.550373 -1.398963 0.609553 3 6 0 -0.527942 -0.439203 0.655276 4 6 0 -0.732655 0.829356 0.076373 5 6 0 -1.959144 1.125595 -0.532924 6 6 0 -2.975012 0.168222 -0.568864 7 1 0 0.910619 -1.813063 1.515775 8 1 0 -3.557725 -1.843394 -0.040419 9 1 0 -1.390316 -2.385550 1.040088 10 6 0 0.799064 -0.749298 1.245082 11 6 0 0.360320 1.855398 0.105983 12 1 0 -2.119731 2.101934 -0.988605 13 1 0 -3.924611 0.400640 -1.047244 14 1 0 0.426043 2.343318 1.100839 15 16 0 2.062560 -0.290068 -0.012298 16 8 0 1.674179 1.333468 -0.148341 17 8 0 1.751959 -1.056291 -1.213295 18 1 0 0.238671 2.632971 -0.676217 19 1 0 0.985290 -0.171266 2.167903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424452 1.403066 0.000000 4 C 2.801563 2.432765 1.409354 0.000000 5 C 2.421652 2.801024 2.430792 1.401169 0.000000 6 C 1.399540 2.423702 2.802791 2.425199 1.396367 7 H 4.043605 2.655033 2.167350 3.428499 4.590034 8 H 1.089261 2.156258 3.411060 3.890791 3.407774 9 H 2.156403 1.088271 2.163340 3.420071 3.889225 10 C 3.794262 2.519090 1.484916 2.490822 3.779450 11 C 4.300939 3.807255 2.521096 1.499412 2.514106 12 H 3.407399 3.890316 3.419578 2.162779 1.089345 13 H 2.160169 3.408893 3.891179 3.410996 2.157115 14 H 4.819962 4.260545 2.975069 2.164300 3.137060 15 S 4.897217 3.830095 2.679290 3.012341 4.295259 16 O 5.064504 4.293986 2.938962 2.469307 3.659529 17 O 4.680115 3.787558 3.011695 3.375236 4.358419 18 H 4.836104 4.594602 3.434941 2.182406 2.668915 19 H 4.432088 3.219516 2.156317 2.885668 4.200715 6 7 8 9 10 6 C 0.000000 7 H 4.834185 0.000000 8 H 2.159956 4.731677 0.000000 9 H 3.409068 2.418331 2.481752 0.000000 10 C 4.286712 1.103320 4.672385 2.740936 0.000000 11 C 3.798213 3.968368 5.390137 4.682192 2.876540 12 H 2.155674 5.548166 4.304940 4.978470 4.651693 13 H 1.088395 5.903304 2.486764 4.306096 5.374963 14 H 4.368767 4.205055 5.890793 5.066068 3.118369 15 S 5.088902 2.445708 5.831056 4.173837 1.840739 16 O 4.811405 3.640462 6.121840 4.963325 2.654312 17 O 4.925341 2.954383 5.494354 4.088834 2.654406 18 H 4.051453 5.002355 5.903788 5.548411 3.930035 19 H 4.825882 1.768147 5.320873 3.437809 1.104717 11 12 13 14 15 11 C 0.000000 12 H 2.722050 0.000000 13 H 4.669785 2.481015 0.000000 14 H 1.110010 3.302272 5.226514 0.000000 15 S 2.741283 4.915933 6.115097 3.294235 0.000000 16 O 1.436424 3.961102 5.746707 2.034230 1.674878 17 O 3.486415 5.001485 5.862906 4.320951 1.458069 18 H 1.109620 2.437549 4.738553 1.810230 3.508777 19 H 2.957950 4.977162 5.896726 2.788282 2.434729 16 17 18 19 16 O 0.000000 17 O 2.617466 0.000000 18 H 2.006999 4.023575 0.000000 19 H 2.846714 3.578206 4.063275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335639 0.8048989 0.6714222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0525583285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767849986824E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255879 0.000114020 0.000335551 2 6 -0.000180833 0.000058552 0.000138446 3 6 -0.000070066 -0.000122633 -0.000154806 4 6 0.000028420 -0.000134503 -0.000249134 5 6 -0.000065572 -0.000123892 -0.000141052 6 6 -0.000149478 0.000062416 0.000170680 7 1 -0.000007493 -0.000011571 -0.000039462 8 1 -0.000011593 0.000038084 0.000052704 9 1 -0.000018083 0.000013786 0.000020215 10 6 -0.000054315 -0.000229916 -0.000198228 11 6 0.000058325 -0.000045995 -0.000396213 12 1 -0.000001304 -0.000019813 -0.000020057 13 1 -0.000010686 0.000011695 0.000026635 14 1 -0.000028958 -0.000014066 -0.000159167 15 16 0.000288084 -0.000011505 0.000194386 16 8 0.000053428 0.000096339 0.000619969 17 8 0.000391197 0.000476022 -0.000180217 18 1 0.000046619 -0.000112925 -0.000003306 19 1 -0.000011814 -0.000044096 -0.000016944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619969 RMS 0.000172990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069054585 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.35295 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776397 -1.090536 0.009703 2 6 0 -1.556297 -1.397851 0.614078 3 6 0 -0.529301 -0.442283 0.650435 4 6 0 -0.732048 0.824891 0.068286 5 6 0 -1.960374 1.122686 -0.537177 6 6 0 -2.980582 0.169786 -0.563569 7 1 0 0.907553 -1.822421 1.502773 8 1 0 -3.569635 -1.836362 -0.021281 9 1 0 -1.398114 -2.383155 1.048276 10 6 0 0.797368 -0.756721 1.238812 11 6 0 0.359285 1.853034 0.092944 12 1 0 -2.119288 2.097593 -0.996571 13 1 0 -3.931644 0.404198 -1.038049 14 1 0 0.411564 2.357481 1.080550 15 16 0 2.066134 -0.289945 -0.009525 16 8 0 1.678997 1.334135 -0.134291 17 8 0 1.760996 -1.045630 -1.218629 18 1 0 0.243523 2.617246 -0.703385 19 1 0 0.981547 -0.184898 2.166129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424914 1.403265 0.000000 4 C 2.802080 2.432665 1.409160 0.000000 5 C 2.421430 2.800317 2.430538 1.401446 0.000000 6 C 1.399551 2.423412 2.803071 2.425759 1.396259 7 H 4.041831 2.653412 2.166982 3.428455 4.589123 8 H 1.089240 2.156271 3.411494 3.891297 3.407614 9 H 2.156191 1.088289 2.163353 3.419880 3.888536 10 C 3.793935 2.518150 1.484962 2.492136 3.780403 11 C 4.301632 3.809106 2.523661 1.499565 2.512226 12 H 3.407132 3.889637 3.419306 2.162897 1.089376 13 H 2.160234 3.408692 3.891458 3.411506 2.157082 14 H 4.816495 4.265277 2.984779 2.163644 3.125356 15 S 4.908301 3.839055 2.682357 3.013094 4.299617 16 O 5.074475 4.300108 2.940754 2.472550 3.667703 17 O 4.700931 3.806220 3.017100 3.371983 4.360569 18 H 4.834880 4.593046 3.433774 2.181686 2.668052 19 H 4.426341 3.212595 2.155513 2.890852 4.203871 6 7 8 9 10 6 C 0.000000 7 H 4.832831 0.000000 8 H 2.160020 4.729498 0.000000 9 H 3.408776 2.416007 2.481620 0.000000 10 C 4.287179 1.103419 4.671636 2.738930 0.000000 11 C 3.797242 3.974568 5.390835 4.684700 2.883705 12 H 2.155402 5.547521 4.304730 4.977810 4.653056 13 H 1.088393 5.901817 2.486961 4.305910 5.375443 14 H 4.358416 4.230349 5.886620 5.074407 3.141997 15 S 5.097809 2.444961 5.844094 4.183478 1.840106 16 O 4.821998 3.638537 6.132941 4.968432 2.652237 17 O 4.938512 2.955977 5.520374 4.111911 2.655384 18 H 4.050243 5.001871 5.902548 5.546828 3.932242 19 H 4.824471 1.768332 5.312754 3.427056 1.104907 11 12 13 14 15 11 C 0.000000 12 H 2.718487 0.000000 13 H 4.668013 2.480714 0.000000 14 H 1.110209 3.284385 5.212220 0.000000 15 S 2.741568 4.918572 6.124789 3.306769 0.000000 16 O 1.436152 3.969050 5.758546 2.032107 1.674239 17 O 3.476676 4.998576 5.877139 4.323002 1.458116 18 H 1.109757 2.436981 4.737257 1.810563 3.500730 19 H 2.972957 4.982731 5.895188 2.822597 2.433276 16 17 18 19 16 O 0.000000 17 O 2.616446 0.000000 18 H 2.007692 3.998107 0.000000 19 H 2.843559 3.578406 4.078088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392627 0.8020974 0.6694587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9581790298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768761903190E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208840 0.000097322 0.000280552 2 6 -0.000147493 0.000053159 0.000113882 3 6 -0.000060391 -0.000105541 -0.000129308 4 6 0.000025660 -0.000108470 -0.000206101 5 6 -0.000060376 -0.000105138 -0.000110832 6 6 -0.000121645 0.000057229 0.000147517 7 1 -0.000006298 -0.000007370 -0.000035215 8 1 -0.000006964 0.000033703 0.000043691 9 1 -0.000014381 0.000012378 0.000016411 10 6 -0.000044838 -0.000198643 -0.000169681 11 6 0.000071094 -0.000033525 -0.000353705 12 1 -0.000001866 -0.000016959 -0.000015710 13 1 -0.000007842 0.000010380 0.000023113 14 1 -0.000020950 -0.000023421 -0.000163395 15 16 0.000237505 -0.000014174 0.000161252 16 8 -0.000000565 0.000093669 0.000543182 17 8 0.000330125 0.000411883 -0.000141939 18 1 0.000048203 -0.000116510 0.000013157 19 1 -0.000010138 -0.000039973 -0.000016870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543182 RMS 0.000148759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086626794 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.61865 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784241 -1.087102 0.019899 2 6 0 -1.561970 -1.396735 0.618431 3 6 0 -0.530593 -0.445286 0.645697 4 6 0 -0.731469 0.820520 0.060421 5 6 0 -1.961693 1.119924 -0.541049 6 6 0 -2.986019 0.171415 -0.558210 7 1 0 0.904516 -1.831825 1.489624 8 1 0 -3.580964 -1.829470 -0.002808 9 1 0 -1.405533 -2.380798 1.056109 10 6 0 0.795737 -0.764194 1.232562 11 6 0 0.358376 1.850600 0.079276 12 1 0 -2.119083 2.093480 -1.003892 13 1 0 -3.938522 0.407820 -1.028791 14 1 0 0.397199 2.372516 1.058611 15 16 0 2.069606 -0.289855 -0.006745 16 8 0 1.683482 1.334701 -0.119973 17 8 0 1.769806 -1.034943 -1.223807 18 1 0 0.248916 2.600333 -0.731772 19 1 0 0.977937 -0.198758 2.164399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425383 1.403473 0.000000 4 C 2.802595 2.432555 1.408958 0.000000 5 C 2.421200 2.799597 2.430287 1.401735 0.000000 6 C 1.399567 2.423117 2.803360 2.426322 1.396140 7 H 4.040005 2.651761 2.166620 3.428411 4.588203 8 H 1.089217 2.156279 3.411933 3.891795 3.407443 9 H 2.155972 1.088308 2.163368 3.419677 3.887837 10 C 3.793556 2.517150 1.485013 2.493509 3.781404 11 C 4.302286 3.810984 2.526300 1.499728 2.510261 12 H 3.406859 3.888947 3.419032 2.163022 1.089407 13 H 2.160302 3.408484 3.891745 3.412022 2.157044 14 H 4.813465 4.270756 2.995214 2.163092 3.113241 15 S 4.918958 3.847645 2.685308 3.013878 4.303990 16 O 5.083822 4.305687 2.942233 2.475664 3.675695 17 O 4.721109 3.824325 3.022347 3.368732 4.362762 18 H 4.833448 4.591177 3.432324 2.180930 2.667354 19 H 4.420636 3.205666 2.154738 2.896156 4.207113 6 7 8 9 10 6 C 0.000000 7 H 4.831445 0.000000 8 H 2.160086 4.727250 0.000000 9 H 3.408482 2.413636 2.481485 0.000000 10 C 4.287645 1.103517 4.670810 2.736811 0.000000 11 C 3.796186 3.980905 5.391480 4.687250 2.891107 12 H 2.155121 5.546872 4.304510 4.977140 4.654482 13 H 1.088392 5.900292 2.487158 4.305721 5.375922 14 H 4.348002 4.256715 5.882948 5.083684 3.166708 15 S 5.106489 2.444223 5.856567 4.192648 1.839463 16 O 4.832135 3.636547 6.143297 4.972938 2.650057 17 O 4.951382 2.957441 5.545525 4.134262 2.656288 18 H 4.049021 5.000843 5.901061 5.544852 3.934166 19 H 4.823129 1.768508 5.304677 3.416217 1.105095 11 12 13 14 15 11 C 0.000000 12 H 2.714783 0.000000 13 H 4.666129 2.480409 0.000000 14 H 1.110406 3.265494 5.197668 0.000000 15 S 2.741761 4.921352 6.134242 3.319661 0.000000 16 O 1.435882 3.977004 5.769921 2.029937 1.673647 17 O 3.466485 4.995883 5.891061 4.324842 1.458176 18 H 1.109900 2.436876 4.736029 1.810900 3.491956 19 H 2.988555 4.988382 5.893723 2.858579 2.431852 16 17 18 19 16 O 0.000000 17 O 2.615553 0.000000 18 H 2.008507 3.971201 0.000000 19 H 2.840360 3.578575 4.093188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449017 0.7994177 0.6675605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8684850505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 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) = -0.769541796852E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168009 0.000081537 0.000232326 2 6 -0.000118416 0.000047449 0.000091814 3 6 -0.000051143 -0.000090081 -0.000107323 4 6 0.000024016 -0.000084283 -0.000169213 5 6 -0.000054788 -0.000088424 -0.000084865 6 6 -0.000097853 0.000052208 0.000127086 7 1 -0.000005219 -0.000003656 -0.000031128 8 1 -0.000003340 0.000029365 0.000035829 9 1 -0.000011187 0.000010881 0.000013060 10 6 -0.000036647 -0.000169807 -0.000143517 11 6 0.000084149 -0.000021310 -0.000314968 12 1 -0.000002260 -0.000014288 -0.000012009 13 1 -0.000005383 0.000009156 0.000020104 14 1 -0.000013189 -0.000034042 -0.000169678 15 16 0.000193605 -0.000016782 0.000132700 16 8 -0.000049176 0.000093943 0.000474851 17 8 0.000273383 0.000355794 -0.000109341 18 1 0.000050175 -0.000121716 0.000030992 19 1 -0.000008716 -0.000035946 -0.000016720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474851 RMS 0.000128145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110162359 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.88433 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.791699 -1.083745 0.029749 2 6 0 -1.567350 -1.395635 0.622572 3 6 0 -0.531801 -0.448200 0.641072 4 6 0 -0.730905 0.816258 0.052787 5 6 0 -1.963095 1.117327 -0.544507 6 6 0 -2.991307 0.173101 -0.552779 7 1 0 0.901519 -1.841212 1.476437 8 1 0 -3.591658 -1.822789 0.014903 9 1 0 -1.412516 -2.378515 1.063516 10 6 0 0.794177 -0.771673 1.226378 11 6 0 0.357633 1.848075 0.064925 12 1 0 -2.119126 2.089631 -1.010502 13 1 0 -3.945236 0.411496 -1.019447 14 1 0 0.382991 2.388472 1.034854 15 16 0 2.072963 -0.289810 -0.003955 16 8 0 1.687638 1.335171 -0.105357 17 8 0 1.778265 -1.024211 -1.228825 18 1 0 0.254927 2.582082 -0.761449 19 1 0 0.974460 -0.212748 2.162725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425855 1.403687 0.000000 4 C 2.803108 2.432440 1.408750 0.000000 5 C 2.420965 2.798869 2.430037 1.402033 0.000000 6 C 1.399587 2.422815 2.803652 2.426887 1.396012 7 H 4.038134 2.650083 2.166269 3.428372 4.587285 8 H 1.089193 2.156281 3.412377 3.892290 3.407263 9 H 2.155748 1.088328 2.163385 3.419465 3.887131 10 C 3.793128 2.516092 1.485071 2.494938 3.782448 11 C 4.302918 3.812898 2.529015 1.499903 2.508223 12 H 3.406581 3.888248 3.418755 2.163151 1.089437 13 H 2.160372 3.408268 3.892036 3.412542 2.156999 14 H 4.810944 4.277063 3.006428 2.162654 3.100695 15 S 4.929138 3.855809 2.688111 3.014677 4.308363 16 O 5.092530 4.310699 2.943378 2.478634 3.683499 17 O 4.740477 3.841714 3.027327 3.365381 4.364889 18 H 4.831792 4.588948 3.430541 2.180133 2.666869 19 H 4.414995 3.198764 2.153993 2.901544 4.210397 6 7 8 9 10 6 C 0.000000 7 H 4.830038 0.000000 8 H 2.160154 4.724941 0.000000 9 H 3.408186 2.411215 2.481347 0.000000 10 C 4.288110 1.103614 4.669911 2.734585 0.000000 11 C 3.795062 3.987357 5.392092 4.689848 2.898729 12 H 2.154832 5.546232 4.304282 4.976463 4.655968 13 H 1.088390 5.898743 2.487354 4.305528 5.376398 14 H 4.337549 4.284167 5.879869 5.093999 3.192534 15 S 5.114911 2.443500 5.868417 4.201279 1.838806 16 O 4.841809 3.634482 6.152897 4.976814 2.647750 17 O 4.963810 2.958820 5.569620 4.155725 2.657109 18 H 4.047810 4.999175 5.899308 5.542417 3.935724 19 H 4.821841 1.768673 5.296679 3.405358 1.105280 11 12 13 14 15 11 C 0.000000 12 H 2.710946 0.000000 13 H 4.664151 2.480100 0.000000 14 H 1.110601 3.245516 5.182869 0.000000 15 S 2.741834 4.924275 6.143433 3.332915 0.000000 16 O 1.435611 3.984965 5.780831 2.027715 1.673117 17 O 3.455721 4.993329 5.904537 4.326365 1.458251 18 H 1.110049 2.437347 4.734910 1.811240 3.482358 19 H 3.004702 4.994056 5.892310 2.896251 2.430463 16 17 18 19 16 O 0.000000 17 O 2.614780 0.000000 18 H 2.009454 3.942632 0.000000 19 H 2.837053 3.578712 4.108479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504749 0.7968757 0.6657401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7845117881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000420 -0.000205 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770207283480E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133787 0.000067417 0.000191388 2 6 -0.000094081 0.000041897 0.000073133 3 6 -0.000042663 -0.000076496 -0.000088657 4 6 0.000023368 -0.000062221 -0.000138359 5 6 -0.000048769 -0.000073943 -0.000063478 6 6 -0.000077953 0.000047398 0.000109138 7 1 -0.000004272 -0.000000534 -0.000027401 8 1 -0.000000704 0.000025253 0.000029196 9 1 -0.000008568 0.000009412 0.000010272 10 6 -0.000029750 -0.000144263 -0.000120463 11 6 0.000097028 -0.000009614 -0.000279915 12 1 -0.000002452 -0.000011887 -0.000008993 13 1 -0.000003315 0.000008030 0.000017514 14 1 -0.000005637 -0.000045999 -0.000177690 15 16 0.000156505 -0.000018948 0.000108320 16 8 -0.000093024 0.000096771 0.000414625 17 8 0.000223204 0.000308158 -0.000082338 18 1 0.000052382 -0.000128252 0.000050187 19 1 -0.000007512 -0.000032178 -0.000016480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414625 RMS 0.000111474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140599323 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 11.15001 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798746 -1.080492 0.039220 2 6 0 -1.572417 -1.394564 0.626488 3 6 0 -0.532912 -0.451016 0.636574 4 6 0 -0.730347 0.812118 0.045400 5 6 0 -1.964564 1.114907 -0.547540 6 6 0 -2.996423 0.174833 -0.547288 7 1 0 0.898573 -1.850532 1.463299 8 1 0 -3.601691 -1.816368 0.031791 9 1 0 -1.419039 -2.376327 1.070473 10 6 0 0.792697 -0.779126 1.220297 11 6 0 0.357091 1.845432 0.049880 12 1 0 -2.119401 2.086066 -1.016381 13 1 0 -3.951763 0.415212 -1.010034 14 1 0 0.369008 2.405314 1.009175 15 16 0 2.076193 -0.289817 -0.001156 16 8 0 1.691453 1.335549 -0.090442 17 8 0 1.786281 -1.013409 -1.233685 18 1 0 0.261620 2.562383 -0.792385 19 1 0 0.971120 -0.226790 2.161117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426329 1.403907 0.000000 4 C 2.803620 2.432322 1.408536 0.000000 5 C 2.420728 2.798136 2.429788 1.402338 0.000000 6 C 1.399611 2.422509 2.803944 2.427450 1.395877 7 H 4.036227 2.648387 2.165934 3.428341 4.586378 8 H 1.089169 2.156278 3.412822 3.892780 3.407078 9 H 2.155519 1.088350 2.163402 3.419247 3.886422 10 C 3.792654 2.514983 1.485136 2.496418 3.783530 11 C 4.303540 3.814847 2.531796 1.500093 2.506125 12 H 3.406302 3.887544 3.418478 2.163283 1.089466 13 H 2.160443 3.408046 3.892327 3.413063 2.156950 14 H 4.808983 4.284233 3.018429 2.162341 3.087729 15 S 4.938808 3.863516 2.690746 3.015475 4.312714 16 O 5.100584 4.315132 2.944176 2.481441 3.691082 17 O 4.758913 3.858286 3.031965 3.361848 4.366848 18 H 4.829902 4.586320 3.428379 2.179292 2.666652 19 H 4.409438 3.191922 2.153281 2.906987 4.213693 6 7 8 9 10 6 C 0.000000 7 H 4.828620 0.000000 8 H 2.160223 4.722580 0.000000 9 H 3.407889 2.408755 2.481206 0.000000 10 C 4.288570 1.103708 4.668947 2.732265 0.000000 11 C 3.793886 3.993884 5.392686 4.692494 2.906533 12 H 2.154536 5.545610 4.304049 4.975783 4.657507 13 H 1.088388 5.897180 2.487548 4.305332 5.376869 14 H 4.327095 4.312644 5.877442 5.105385 3.219432 15 S 5.123045 2.442796 5.879609 4.209342 1.838133 16 O 4.850995 3.632339 6.161729 4.980051 2.645308 17 O 4.975673 2.960156 5.592532 4.176214 2.657842 18 H 4.046642 4.996764 5.897279 5.539469 3.936829 19 H 4.820597 1.768828 5.288798 3.394536 1.105464 11 12 13 14 15 11 C 0.000000 12 H 2.706997 0.000000 13 H 4.662099 2.479787 0.000000 14 H 1.110791 3.224434 5.167860 0.000000 15 S 2.741752 4.927323 6.152329 3.346488 0.000000 16 O 1.435337 3.992900 5.791249 2.025442 1.672666 17 O 3.444285 4.990823 5.917442 4.327442 1.458342 18 H 1.110201 2.438507 4.733953 1.811580 3.471853 19 H 3.021333 4.999711 5.890937 2.935554 2.429111 16 17 18 19 16 O 0.000000 17 O 2.614116 0.000000 18 H 2.010539 3.912241 0.000000 19 H 2.833602 3.578818 4.123839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559755 0.7944828 0.6640094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7071400535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000265 -0.000064 0.000050 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) = -0.770776617118E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106195 0.000055460 0.000158019 2 6 -0.000074764 0.000036833 0.000058223 3 6 -0.000035216 -0.000064892 -0.000073286 4 6 0.000023651 -0.000042636 -0.000113335 5 6 -0.000042710 -0.000061840 -0.000046700 6 6 -0.000061820 0.000043085 0.000093669 7 1 -0.000003468 0.000001960 -0.000024130 8 1 0.000001033 0.000021543 0.000023811 9 1 -0.000006532 0.000008082 0.000008072 10 6 -0.000024161 -0.000122720 -0.000101027 11 6 0.000109066 0.000001176 -0.000248761 12 1 -0.000002452 -0.000009824 -0.000006652 13 1 -0.000001649 0.000007019 0.000015307 14 1 0.000001674 -0.000059075 -0.000186789 15 16 0.000126387 -0.000020261 0.000088133 16 8 -0.000132107 0.000101522 0.000362196 17 8 0.000181214 0.000268938 -0.000060883 18 1 0.000054585 -0.000135542 0.000070333 19 1 -0.000006536 -0.000028828 -0.000016200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362196 RMS 0.000098910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177718446 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 11.41569 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805381 -1.077353 0.048302 2 6 0 -1.577174 -1.393529 0.630187 3 6 0 -0.533927 -0.453734 0.632218 4 6 0 -0.729787 0.808102 0.038272 5 6 0 -1.966074 1.112665 -0.550160 6 6 0 -3.001350 0.176604 -0.541761 7 1 0 0.895691 -1.859756 1.450262 8 1 0 -3.611073 -1.810221 0.047842 9 1 0 -1.425117 -2.374241 1.076996 10 6 0 0.791300 -0.786529 1.214342 11 6 0 0.356780 1.842632 0.034181 12 1 0 -2.119870 2.082789 -1.021547 13 1 0 -3.958077 0.418953 -1.000593 14 1 0 0.355337 2.422917 0.981561 15 16 0 2.079293 -0.289873 0.001651 16 8 0 1.694905 1.335846 -0.075265 17 8 0 1.793811 -1.002520 -1.238395 18 1 0 0.269035 2.541181 -0.824432 19 1 0 0.967917 -0.240832 2.159580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426801 1.404130 0.000000 4 C 2.804127 2.432202 1.408319 0.000000 5 C 2.420490 2.797405 2.429541 1.402646 0.000000 6 C 1.399638 2.422201 2.804234 2.428009 1.395735 7 H 4.034301 2.646687 2.165618 3.428318 4.585486 8 H 1.089144 2.156270 3.413265 3.893265 3.406889 9 H 2.155287 1.088372 2.163421 3.419026 3.885716 10 C 3.792143 2.513833 1.485210 2.497938 3.784643 11 C 4.304158 3.816824 2.534622 1.500300 2.503989 12 H 3.406024 3.886841 3.418202 2.163417 1.089495 13 H 2.160513 3.407819 3.892615 3.413580 2.156896 14 H 4.807598 4.292240 3.031164 2.162156 3.074391 15 S 4.947964 3.870771 2.693211 3.016260 4.317014 16 O 5.107971 4.318987 2.944626 2.484056 3.698392 17 O 4.776376 3.874020 3.036236 3.358091 4.368572 18 H 4.827783 4.583268 3.425798 2.178409 2.666758 19 H 4.403981 3.185160 2.152603 2.912458 4.216984 6 7 8 9 10 6 C 0.000000 7 H 4.827199 0.000000 8 H 2.160294 4.720186 0.000000 9 H 3.407594 2.406278 2.481064 0.000000 10 C 4.289023 1.103799 4.667929 2.729872 0.000000 11 C 3.792677 4.000424 5.393272 4.695172 2.914460 12 H 2.154238 5.545007 4.303813 4.975106 4.659088 13 H 1.088387 5.895614 2.487739 4.305135 5.377333 14 H 4.316686 4.341999 5.875687 5.117797 3.247275 15 S 5.130871 2.442114 5.890149 4.216853 1.837447 16 O 4.859657 3.630131 6.169789 4.982669 2.642738 17 O 4.986903 2.961478 5.614228 4.195731 2.658496 18 H 4.045559 4.993513 5.894981 5.535969 3.937387 19 H 4.819397 1.768973 5.281058 3.383790 1.105647 11 12 13 14 15 11 C 0.000000 12 H 2.702968 0.000000 13 H 4.660001 2.479474 0.000000 14 H 1.110973 3.202308 5.152702 0.000000 15 S 2.741476 4.930460 6.160906 3.360280 0.000000 16 O 1.435057 4.000735 5.801131 2.023128 1.672314 17 O 3.432113 4.988292 5.929701 4.327937 1.458452 18 H 1.110354 2.440460 4.733219 1.811918 3.460392 19 H 3.038360 5.005319 5.889603 2.976330 2.427802 16 17 18 19 16 O 0.000000 17 O 2.613544 0.000000 18 H 2.011762 3.879964 0.000000 19 H 2.830010 3.578898 4.139125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614004 0.7922418 0.6623756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6368857944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771268121492E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085066 0.000046049 0.000131952 2 6 -0.000060087 0.000032541 0.000047000 3 6 -0.000029021 -0.000055509 -0.000061088 4 6 0.000024501 -0.000025751 -0.000093995 5 6 -0.000036902 -0.000052008 -0.000034053 6 6 -0.000049363 0.000039313 0.000080910 7 1 -0.000002822 0.000003861 -0.000021453 8 1 0.000002034 0.000018383 0.000019626 9 1 -0.000005037 0.000006955 0.000006428 10 6 -0.000019812 -0.000105501 -0.000085523 11 6 0.000119608 0.000010694 -0.000222115 12 1 -0.000002312 -0.000008136 -0.000004905 13 1 -0.000000399 0.000006159 0.000013476 14 1 0.000008650 -0.000072765 -0.000196019 15 16 0.000103025 -0.000020764 0.000072089 16 8 -0.000166045 0.000107279 0.000317344 17 8 0.000148324 0.000237971 -0.000044328 18 1 0.000056496 -0.000142757 0.000090590 19 1 -0.000005773 -0.000026017 -0.000015934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317344 RMS 0.000090277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219477325 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 11.68137 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811635 -1.074316 0.057014 2 6 0 -1.581648 -1.392528 0.633696 3 6 0 -0.534856 -0.456364 0.628008 4 6 0 -0.729226 0.804206 0.031403 5 6 0 -1.967604 1.110601 -0.552396 6 6 0 -3.006083 0.178413 -0.536220 7 1 0 0.892879 -1.868876 1.437327 8 1 0 -3.619857 -1.804331 0.063100 9 1 0 -1.430801 -2.372251 1.083132 10 6 0 0.789984 -0.793877 1.208512 11 6 0 0.356719 1.839633 0.017905 12 1 0 -2.120486 2.079793 -1.026054 13 1 0 -3.964164 0.422718 -0.991166 14 1 0 0.342070 2.441074 0.952087 15 16 0 2.082272 -0.289968 0.004466 16 8 0 1.697957 1.336071 -0.059897 17 8 0 1.800887 -0.991534 -1.242963 18 1 0 0.277176 2.518481 -0.857342 19 1 0 0.964845 -0.254862 2.158112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427266 1.404354 0.000000 4 C 2.804626 2.432081 1.408103 0.000000 5 C 2.420254 2.796682 2.429301 1.402954 0.000000 6 C 1.399667 2.421894 2.804520 2.428557 1.395591 7 H 4.032371 2.644998 2.165321 3.428296 4.584609 8 H 1.089119 2.156259 3.413703 3.893740 3.406699 9 H 2.155053 1.088396 2.163441 3.418804 3.885018 10 C 3.791603 2.512655 1.485294 2.499490 3.785779 11 C 4.304775 3.818813 2.537466 1.500523 2.501841 12 H 3.405749 3.886146 3.417929 2.163549 1.089522 13 H 2.160583 3.407591 3.892900 3.414089 2.156839 14 H 4.806764 4.300997 3.044532 2.162099 3.060755 15 S 4.956641 3.877613 2.695524 3.017029 4.321248 16 O 5.114690 4.322284 2.944740 2.486450 3.705365 17 O 4.792928 3.888984 3.040170 3.354126 4.370055 18 H 4.825453 4.579784 3.422772 2.177488 2.667238 19 H 4.398626 3.178483 2.151958 2.917943 4.220260 6 7 8 9 10 6 C 0.000000 7 H 4.825783 0.000000 8 H 2.160365 4.717780 0.000000 9 H 3.407301 2.403816 2.480920 0.000000 10 C 4.289471 1.103887 4.666870 2.727429 0.000000 11 C 3.791456 4.006902 5.393854 4.697861 2.922437 12 H 2.153942 5.544421 4.303578 4.974438 4.660697 13 H 1.088385 5.894052 2.487925 4.304938 5.377789 14 H 4.306370 4.372016 5.874574 5.131115 3.275865 15 S 5.138392 2.441454 5.900085 4.223873 1.836752 16 O 4.867756 3.627881 6.177086 4.984706 2.640067 17 O 4.997521 2.962796 5.634794 4.214369 2.659082 18 H 4.044605 4.989339 5.892434 5.531898 3.937314 19 H 4.818238 1.769110 5.273463 3.373134 1.105828 11 12 13 14 15 11 C 0.000000 12 H 2.698902 0.000000 13 H 4.657886 2.479166 0.000000 14 H 1.111145 3.179268 5.137475 0.000000 15 S 2.740970 4.933652 6.169165 3.374149 0.000000 16 O 1.434764 4.008378 5.810430 2.020786 1.672078 17 O 3.419198 4.985707 5.941324 4.327724 1.458578 18 H 1.110505 2.443296 4.732769 1.812247 3.447967 19 H 3.055685 5.010868 5.888310 3.018347 2.426534 16 17 18 19 16 O 0.000000 17 O 2.613041 0.000000 18 H 2.013115 3.845856 0.000000 19 H 2.826321 3.578961 4.154189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667551 0.7901451 0.6608383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5737392546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771699508929E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069723 0.000039143 0.000112604 2 6 -0.000049546 0.000029114 0.000038957 3 6 -0.000024121 -0.000048316 -0.000051928 4 6 0.000025621 -0.000011771 -0.000079930 5 6 -0.000031822 -0.000044256 -0.000024798 6 6 -0.000040334 0.000036335 0.000071065 7 1 -0.000002339 0.000005275 -0.000019424 8 1 0.000002490 0.000015845 0.000016530 9 1 -0.000004004 0.000006055 0.000005254 10 6 -0.000016588 -0.000092624 -0.000073937 11 6 0.000128090 0.000018552 -0.000200679 12 1 -0.000002101 -0.000006806 -0.000003640 13 1 0.000000458 0.000005479 0.000012043 14 1 0.000015149 -0.000086355 -0.000204368 15 16 0.000085901 -0.000020576 0.000060194 16 8 -0.000194310 0.000113049 0.000279855 17 8 0.000124540 0.000214731 -0.000031914 18 1 0.000057857 -0.000149042 0.000109889 19 1 -0.000005219 -0.000023833 -0.000015772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279855 RMS 0.000084990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261959637 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 11.94705 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817558 -1.071357 0.065397 2 6 0 -1.585886 -1.391555 0.637042 3 6 0 -0.535715 -0.458923 0.623932 4 6 0 -0.728672 0.800419 0.024786 5 6 0 -1.969141 1.108712 -0.554282 6 6 0 -3.010636 0.180272 -0.530672 7 1 0 0.890138 -1.877905 1.424450 8 1 0 -3.628127 -1.798649 0.077649 9 1 0 -1.436162 -2.370348 1.088929 10 6 0 0.788738 -0.801180 1.202780 11 6 0 0.356910 1.836390 0.001152 12 1 0 -2.121210 2.077071 -1.029962 13 1 0 -3.970035 0.426525 -0.981770 14 1 0 0.329294 2.459532 0.920894 15 16 0 2.085150 -0.290084 0.007296 16 8 0 1.700574 1.336235 -0.044439 17 8 0 1.807612 -0.980457 -1.247385 18 1 0 0.286015 2.494347 -0.890818 19 1 0 0.961879 -0.268906 2.156698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427724 1.404576 0.000000 4 C 2.805109 2.431958 1.407888 0.000000 5 C 2.420023 2.795974 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804802 2.429090 1.395446 7 H 4.030454 2.643340 2.165039 3.428268 4.583747 8 H 1.089095 2.156246 3.414134 3.894200 3.406512 9 H 2.154821 1.088419 2.163463 3.418582 3.884336 10 C 3.791043 2.511462 1.485389 2.501064 3.786932 11 C 4.305388 3.820790 2.540294 1.500761 2.499707 12 H 3.405482 3.885465 3.417664 2.163677 1.089548 13 H 2.160651 3.407364 3.893181 3.414585 2.156781 14 H 4.806425 4.310377 3.058399 2.162165 3.046910 15 S 4.964908 3.884112 2.697717 3.017796 4.325422 16 O 5.120750 4.325052 2.944537 2.488599 3.711941 17 O 4.808728 3.903320 3.043848 3.350026 4.371370 18 H 4.822941 4.575872 3.419285 2.176537 2.668140 19 H 4.393360 3.171877 2.151341 2.923434 4.223520 6 7 8 9 10 6 C 0.000000 7 H 4.824379 0.000000 8 H 2.160435 4.715387 0.000000 9 H 3.407014 2.401405 2.480774 0.000000 10 C 4.289913 1.103973 4.665787 2.724964 0.000000 11 C 3.790241 4.013240 5.394431 4.700533 2.930386 12 H 2.153651 5.543842 4.303348 4.973784 4.662324 13 H 1.088383 5.892502 2.488105 4.304743 5.378238 14 H 4.296184 4.402439 5.874041 5.145173 3.304965 15 S 5.145647 2.440810 5.909506 4.230492 1.836052 16 O 4.875261 3.625623 6.183645 4.986220 2.637337 17 O 5.007643 2.964098 5.654416 4.232285 2.659615 18 H 4.043829 4.984177 5.889674 5.527255 3.936545 19 H 4.817115 1.769240 5.265997 3.362557 1.106008 11 12 13 14 15 11 C 0.000000 12 H 2.694847 0.000000 13 H 4.655782 2.478867 0.000000 14 H 1.111302 3.155485 5.122253 0.000000 15 S 2.740209 4.936880 6.177139 3.387931 0.000000 16 O 1.434456 4.015734 5.819104 2.018432 1.671972 17 O 3.405585 4.983111 5.952425 4.326705 1.458721 18 H 1.110651 2.447082 4.732666 1.812563 3.434611 19 H 3.073213 5.016358 5.887053 3.061331 2.425307 16 17 18 19 16 O 0.000000 17 O 2.612585 0.000000 18 H 2.014586 3.810074 0.000000 19 H 2.822615 3.579015 4.168899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720555 0.7881750 0.6593875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5171350280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772087228440E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059227 0.000034465 0.000099124 2 6 -0.000042489 0.000026513 0.000033402 3 6 -0.000020435 -0.000043135 -0.000045545 4 6 0.000026725 -0.000000725 -0.000070550 5 6 -0.000027795 -0.000038294 -0.000018076 6 6 -0.000034340 0.000034355 0.000064189 7 1 -0.000002009 0.000006335 -0.000018039 8 1 0.000002586 0.000013918 0.000014364 9 1 -0.000003339 0.000005362 0.000004445 10 6 -0.000014315 -0.000083810 -0.000065972 11 6 0.000134234 0.000024438 -0.000184981 12 1 -0.000001882 -0.000005786 -0.000002737 13 1 0.000000989 0.000004995 0.000011027 14 1 0.000021030 -0.000099146 -0.000211064 15 16 0.000074219 -0.000019851 0.000052361 16 8 -0.000216661 0.000118000 0.000249451 17 8 0.000109066 0.000198442 -0.000022861 18 1 0.000058507 -0.000153767 0.000127258 19 1 -0.000004864 -0.000022309 -0.000015795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249451 RMS 0.000082192 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300523022 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 12.21274 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556314 -1.163339 -0.211098 2 6 0 -1.469783 -1.393522 0.561117 3 6 0 -0.531225 -0.325586 0.904206 4 6 0 -0.806299 1.012046 0.374547 5 6 0 -1.980497 1.182961 -0.479233 6 6 0 -2.820328 0.157862 -0.748031 7 1 0 0.861138 -1.615565 1.903929 8 1 0 -3.260356 -1.958283 -0.457336 9 1 0 -1.255931 -2.385235 0.958828 10 6 0 0.625918 -0.609967 1.579498 11 6 0 0.070512 2.040423 0.555699 12 1 0 -2.155029 2.180982 -0.882390 13 1 0 -3.702921 0.285424 -1.371139 14 1 0 0.847757 2.051569 1.311987 15 16 0 2.028788 -0.271174 -0.276107 16 8 0 1.741482 1.136211 -0.436841 17 8 0 1.776972 -1.375495 -1.139722 18 1 0 -0.007218 2.972729 0.010105 19 1 0 1.205250 0.142028 2.102277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352720 0.000000 3 C 2.459008 1.462562 0.000000 4 C 2.852689 2.502354 1.464741 0.000000 5 C 2.430758 2.825141 2.507990 1.461812 0.000000 6 C 1.450370 2.438162 2.864193 2.458886 1.352182 7 H 4.044358 2.699193 2.145266 3.467520 4.646085 8 H 1.090066 2.135967 3.459430 3.941736 3.392040 9 H 2.133718 1.089679 2.184110 3.476359 3.914721 10 C 3.693110 2.458256 1.369624 2.476707 3.774436 11 C 4.213347 3.763578 2.466079 1.363516 2.452135 12 H 3.434552 3.915400 3.480165 2.182974 1.090432 13 H 2.181586 3.396967 3.950973 3.459165 2.137244 14 H 4.923730 4.219413 2.778262 2.166865 3.458608 15 S 4.671547 3.768370 2.819533 3.179265 4.269677 16 O 4.879544 4.208051 3.016696 2.676744 3.722515 17 O 4.436747 3.665324 3.256950 3.829706 4.593530 18 H 4.863525 4.637548 3.457294 2.148400 2.708607 19 H 4.604894 3.448027 2.160875 2.790755 4.230452 6 7 8 9 10 6 C 0.000000 7 H 4.871461 0.000000 8 H 2.180872 4.762325 0.000000 9 H 3.439193 2.442865 2.491089 0.000000 10 C 4.228896 1.082502 4.590182 2.660482 0.000000 11 C 3.687913 3.976061 5.301941 4.637717 2.895031 12 H 2.133937 5.592371 4.305338 5.004878 4.645853 13 H 1.087891 5.930470 2.462747 4.306847 5.314775 14 H 4.613528 3.714625 6.007163 4.922951 2.684128 15 S 4.890880 2.814845 5.554658 4.096792 2.350765 16 O 4.675908 3.718397 5.881726 4.830420 2.891236 17 O 4.862074 3.187507 5.116636 3.823871 3.050429 18 H 4.051151 5.039152 5.925899 5.582753 3.962267 19 H 4.932523 1.801912 5.559187 3.708362 1.083706 11 12 13 14 15 11 C 0.000000 12 H 2.653468 0.000000 13 H 4.586015 2.495594 0.000000 14 H 1.084529 3.721392 5.570198 0.000000 15 S 3.141692 4.887225 5.861859 3.051558 0.000000 16 O 2.143566 4.058677 5.589122 2.166800 1.445376 17 O 4.177913 5.308048 5.730745 4.314983 1.424348 18 H 1.083009 2.456929 4.773643 1.809534 3.840591 19 H 2.698784 4.935286 6.014593 2.097309 2.550620 16 17 18 19 16 O 0.000000 17 O 2.608442 0.000000 18 H 2.574978 4.838645 0.000000 19 H 2.779040 3.624955 3.722919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6488530 0.8074040 0.6867571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7016052791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= 0.012939 0.005908 0.008263 Rot= 0.999984 -0.005559 -0.000733 0.000333 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553369263264E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.48D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-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 -0.000053905 -0.000009164 -0.000112034 2 6 0.000072599 -0.000032138 0.000005740 3 6 -0.000348092 0.000122972 0.000021033 4 6 -0.000466948 -0.000036705 0.000182808 5 6 -0.000119700 0.000093893 0.000061391 6 6 -0.000067063 -0.000150654 -0.000079029 7 1 -0.000086390 0.000006784 0.000132343 8 1 0.000003473 -0.000004360 -0.000012877 9 1 0.000000407 -0.000006059 -0.000005417 10 6 -0.000632669 0.000050330 0.001279645 11 6 -0.000827243 0.000849902 0.000953509 12 1 -0.000013880 -0.000003041 -0.000019248 13 1 0.000000232 -0.000015242 -0.000012261 14 1 -0.000162700 0.000073419 -0.000088524 15 16 0.001099634 -0.000584064 -0.001532948 16 8 0.001659990 -0.000045850 -0.000852371 17 8 0.000213697 -0.000359179 -0.000108121 18 1 -0.000214070 0.000089961 0.000208534 19 1 -0.000057370 -0.000040806 -0.000022173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659990 RMS 0.000469556 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 = 0.000003942 at pt 14 Maximum DWI gradient std dev = 0.105842254 at pt 11 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.26563 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556008 -1.164568 -0.211738 2 6 0 -1.470403 -1.394343 0.560283 3 6 0 -0.532151 -0.325370 0.907282 4 6 0 -0.808765 1.015474 0.377089 5 6 0 -1.983418 1.183261 -0.479408 6 6 0 -2.820786 0.157647 -0.749090 7 1 0 0.851042 -1.613468 1.919610 8 1 0 -3.259799 -1.959288 -0.459195 9 1 0 -1.255693 -2.386100 0.957588 10 6 0 0.614425 -0.608903 1.593753 11 6 0 0.054843 2.048846 0.567218 12 1 0 -2.158014 2.181032 -0.883274 13 1 0 -3.702820 0.283366 -1.373475 14 1 0 0.847547 2.053383 1.306662 15 16 0 2.033766 -0.272320 -0.283417 16 8 0 1.757586 1.132486 -0.444238 17 8 0 1.778981 -1.378882 -1.140854 18 1 0 -0.031993 2.986553 0.032756 19 1 0 1.204799 0.144482 2.101324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351796 0.000000 3 C 2.460174 1.464046 0.000000 4 C 2.855197 2.505702 1.468156 0.000000 5 C 2.431420 2.826337 2.510986 1.463403 0.000000 6 C 1.451587 2.438578 2.866134 2.460156 1.351220 7 H 4.043778 2.699054 2.144114 3.470686 4.648778 8 H 1.090017 2.135518 3.460782 3.944128 3.391927 9 H 2.133140 1.089740 2.184640 3.479572 3.915977 10 C 3.690556 2.455908 1.366115 2.478778 3.776061 11 C 4.212997 3.765896 2.469231 1.360083 2.449320 12 H 3.435462 3.916628 3.483041 2.183463 1.090477 13 H 2.182045 3.396736 3.952917 3.460637 2.136706 14 H 4.923914 4.220994 2.778765 2.164425 3.458543 15 S 4.676245 3.774913 2.829224 3.189775 4.277253 16 O 4.892607 4.220644 3.032300 2.697115 3.741513 17 O 4.438616 3.667779 3.262833 3.838427 4.599753 18 H 4.864384 4.641073 3.461761 2.146415 2.705963 19 H 4.605164 3.449564 2.159512 2.790350 4.231307 6 7 8 9 10 6 C 0.000000 7 H 4.872486 0.000000 8 H 2.181327 4.762071 0.000000 9 H 3.439900 2.441470 2.491161 0.000000 10 C 4.228142 1.082276 4.587782 2.657155 0.000000 11 C 3.684907 3.984399 5.301463 4.640973 2.903538 12 H 2.133391 5.595427 4.305349 5.006161 4.648206 13 H 1.087955 5.931277 2.462046 4.306778 5.314056 14 H 4.612656 3.717729 6.007502 4.924883 2.687849 15 S 4.895753 2.837401 5.558650 4.102280 2.377307 16 O 4.690920 3.734951 5.893508 4.839980 2.914217 17 O 4.865414 3.206640 5.117698 3.824551 3.070364 18 H 4.048625 5.049768 5.926390 5.587321 3.972640 19 H 4.932582 1.802374 5.560102 3.710255 1.083401 11 12 13 14 15 11 C 0.000000 12 H 2.649177 0.000000 13 H 4.582929 2.495568 0.000000 14 H 1.084056 3.720956 5.569734 0.000000 15 S 3.166627 4.893852 5.865615 3.056855 0.000000 16 O 2.182222 4.077269 5.603617 2.177584 1.440701 17 O 4.199938 5.314063 5.733003 4.317216 1.422882 18 H 1.082814 2.451110 4.770711 1.807549 3.871380 19 H 2.702310 4.935977 6.014835 2.098337 2.558886 16 17 18 19 16 O 0.000000 17 O 2.606282 0.000000 18 H 2.620626 4.869704 0.000000 19 H 2.785966 3.627952 3.726391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396685 0.8038048 0.6844642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3086747948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000394 0.000184 0.000276 Rot= 1.000000 -0.000030 0.000032 -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) = -0.584997532980E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-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 -0.000013199 -0.000094148 -0.000139925 2 6 0.000000720 -0.000064800 -0.000036963 3 6 -0.000344391 0.000135042 0.000273875 4 6 -0.000524550 0.000212899 0.000311942 5 6 -0.000299363 0.000086097 0.000044860 6 6 -0.000084691 -0.000129521 -0.000133706 7 1 -0.000126983 0.000025038 0.000192984 8 1 0.000008427 -0.000010763 -0.000022585 9 1 0.000003867 -0.000009526 -0.000015277 10 6 -0.001200454 0.000186062 0.001791669 11 6 -0.001666700 0.001149959 0.001442621 12 1 -0.000035032 0.000000122 -0.000008326 13 1 0.000005105 -0.000024407 -0.000028264 14 1 -0.000107371 0.000058701 -0.000094044 15 16 0.001755504 -0.000629790 -0.002448126 16 8 0.002649968 -0.000388565 -0.001232770 17 8 0.000333298 -0.000592486 -0.000198901 18 1 -0.000288187 0.000116081 0.000296945 19 1 -0.000065968 -0.000025996 0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649968 RMS 0.000732811 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 = 0.000001796 at pt 14 Maximum DWI gradient std dev = 0.040233845 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 0.53125 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555685 -1.165803 -0.212604 2 6 0 -1.471039 -1.394964 0.559601 3 6 0 -0.533573 -0.324798 0.910427 4 6 0 -0.811787 1.018786 0.379840 5 6 0 -1.986633 1.183618 -0.479265 6 6 0 -2.821330 0.157224 -0.750271 7 1 0 0.840350 -1.610725 1.935844 8 1 0 -3.258869 -1.960553 -0.461490 9 1 0 -1.255281 -2.386803 0.956277 10 6 0 0.603220 -0.607259 1.607634 11 6 0 0.039552 2.056966 0.578692 12 1 0 -2.161593 2.181169 -0.883614 13 1 0 -3.702511 0.281072 -1.376337 14 1 0 0.846459 2.055615 1.302116 15 16 0 2.039063 -0.273731 -0.290861 16 8 0 1.773795 1.129112 -0.451384 17 8 0 1.781009 -1.382565 -1.142140 18 1 0 -0.057230 3.000219 0.056193 19 1 0 1.203175 0.147128 2.101649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351027 0.000000 3 C 2.461184 1.465325 0.000000 4 C 2.857377 2.508608 1.471103 0.000000 5 C 2.432017 2.827395 2.513552 1.464750 0.000000 6 C 1.452602 2.438921 2.867768 2.461240 1.350425 7 H 4.043122 2.698725 2.143070 3.473476 4.651121 8 H 1.089972 2.135148 3.461949 3.946202 3.391859 9 H 2.132644 1.089792 2.185138 3.482384 3.917085 10 C 3.688349 2.453854 1.363150 2.480674 3.777528 11 C 4.212795 3.768032 2.472108 1.357253 2.446923 12 H 3.436245 3.917711 3.485528 2.183902 1.090513 13 H 2.182415 3.396531 3.954560 3.461888 2.136251 14 H 4.924073 4.222395 2.779258 2.162264 3.458338 15 S 4.681199 3.781701 2.839745 3.201216 4.285508 16 O 4.905919 4.233437 3.048331 2.718149 3.760926 17 O 4.440489 3.670407 3.269432 3.847792 4.606498 18 H 4.865210 4.644341 3.465885 2.144803 2.703581 19 H 4.605278 3.450707 2.158244 2.790069 4.232056 6 7 8 9 10 6 C 0.000000 7 H 4.873269 0.000000 8 H 2.181700 4.761637 0.000000 9 H 3.440477 2.439983 2.491208 0.000000 10 C 4.227492 1.082080 4.585674 2.654255 0.000000 11 C 3.682364 3.991879 5.301133 4.643947 2.911106 12 H 2.132928 5.598166 4.305352 5.007291 4.650359 13 H 1.088016 5.931865 2.461432 4.306690 5.313430 14 H 4.611816 3.720712 6.007797 4.926661 2.691357 15 S 4.901040 2.860539 5.562604 4.107691 2.403575 16 O 4.706279 3.751917 5.905407 4.849583 2.936798 17 O 4.868884 3.226589 5.118372 3.825036 3.090234 18 H 4.046387 5.059599 5.926866 5.591554 3.982093 19 H 4.932564 1.802549 5.560741 3.711696 1.083096 11 12 13 14 15 11 C 0.000000 12 H 2.645526 0.000000 13 H 4.580281 2.495510 0.000000 14 H 1.083717 3.720424 5.569223 0.000000 15 S 3.191600 4.901367 5.869560 3.063614 0.000000 16 O 2.220262 4.096453 5.618241 2.189319 1.436698 17 O 4.221884 5.320822 5.735114 4.320746 1.421541 18 H 1.082635 2.445899 4.768016 1.805894 3.903029 19 H 2.705716 4.936677 6.014989 2.099720 2.569034 16 17 18 19 16 O 0.000000 17 O 2.604941 0.000000 18 H 2.666707 4.901420 0.000000 19 H 2.794257 3.632632 3.729965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305370 0.8000868 0.6820795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9090567811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000425 0.000193 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000056 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627544560444E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.03D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006273 -0.000140226 -0.000186158 2 6 -0.000032831 -0.000059490 -0.000053419 3 6 -0.000399617 0.000180239 0.000373235 4 6 -0.000627302 0.000318350 0.000412901 5 6 -0.000437996 0.000088979 0.000090424 6 6 -0.000110360 -0.000147773 -0.000174813 7 1 -0.000153565 0.000039842 0.000230565 8 1 0.000014299 -0.000016595 -0.000032265 9 1 0.000006075 -0.000008137 -0.000017663 10 6 -0.001497046 0.000300450 0.002093605 11 6 -0.002027320 0.001284401 0.001702989 12 1 -0.000048415 0.000000828 -0.000002679 13 1 0.000006686 -0.000030741 -0.000037014 14 1 -0.000110220 0.000064900 -0.000081884 15 16 0.002180219 -0.000759565 -0.003008890 16 8 0.003220982 -0.000466203 -0.001410048 17 8 0.000413923 -0.000771819 -0.000264664 18 1 -0.000332677 0.000126296 0.000346432 19 1 -0.000071109 -0.000003736 0.000019347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220982 RMS 0.000887208 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 = 0.000001227 at pt 14 Maximum DWI gradient std dev = 0.022621750 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.79690 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555347 -1.167072 -0.213726 2 6 0 -1.471681 -1.395402 0.558997 3 6 0 -0.535440 -0.323912 0.913582 4 6 0 -0.815310 1.021969 0.382797 5 6 0 -1.990168 1.184011 -0.478743 6 6 0 -2.822008 0.156611 -0.751515 7 1 0 0.829097 -1.607290 1.952765 8 1 0 -3.257573 -1.962093 -0.464256 9 1 0 -1.254739 -2.387317 0.954958 10 6 0 0.592172 -0.605037 1.621325 11 6 0 0.024786 2.064688 0.590033 12 1 0 -2.165717 2.181355 -0.883423 13 1 0 -3.702170 0.278625 -1.379467 14 1 0 0.844142 2.058406 1.298825 15 16 0 2.044582 -0.275359 -0.298495 16 8 0 1.790178 1.126152 -0.458227 17 8 0 1.783122 -1.386561 -1.143553 18 1 0 -0.082375 3.013345 0.079809 19 1 0 1.200509 0.150214 2.102971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350395 0.000000 3 C 2.462065 1.466414 0.000000 4 C 2.859278 2.511086 1.473586 0.000000 5 C 2.432540 2.828268 2.515677 1.465878 0.000000 6 C 1.453431 2.439173 2.869119 2.462183 1.349783 7 H 4.042516 2.698345 2.142177 3.475900 4.653155 8 H 1.089928 2.134852 3.462958 3.948008 3.391827 9 H 2.132229 1.089837 2.185576 3.484780 3.918001 10 C 3.686485 2.452082 1.360677 2.482359 3.778817 11 C 4.212765 3.769961 2.474661 1.354981 2.444978 12 H 3.436898 3.918603 3.487605 2.184282 1.090541 13 H 2.182703 3.396334 3.955920 3.462961 2.135879 14 H 4.924230 4.223644 2.779765 2.160345 3.457980 15 S 4.686329 3.788653 2.850965 3.213441 4.294351 16 O 4.919578 4.246494 3.064808 2.739844 3.780845 17 O 4.442417 3.673214 3.276699 3.857799 4.613841 18 H 4.865967 4.647240 3.469543 2.143495 2.701503 19 H 4.605299 3.451577 2.157072 2.789710 4.232541 6 7 8 9 10 6 C 0.000000 7 H 4.873915 0.000000 8 H 2.182003 4.761170 0.000000 9 H 3.440923 2.438531 2.491250 0.000000 10 C 4.226950 1.081895 4.583861 2.651725 0.000000 11 C 3.680319 3.998423 5.300978 4.646580 2.917692 12 H 2.132535 5.600599 4.305346 5.008222 4.652279 13 H 1.088070 5.932354 2.460913 4.306588 5.312908 14 H 4.611006 3.723599 6.008071 4.928285 2.694703 15 S 4.906682 2.884375 5.566452 4.113031 2.429793 16 O 4.722107 3.769386 5.917524 4.859329 2.959185 17 O 4.872607 3.247471 5.118719 3.825423 3.110256 18 H 4.044455 5.068433 5.927298 5.595308 3.990485 19 H 4.932421 1.802590 5.561203 3.712847 1.082802 11 12 13 14 15 11 C 0.000000 12 H 2.642535 0.000000 13 H 4.578118 2.495422 0.000000 14 H 1.083406 3.719755 5.568646 0.000000 15 S 3.216346 4.909603 5.873718 3.072287 0.000000 16 O 2.257500 4.116231 5.633195 2.202569 1.433342 17 O 4.243606 5.328323 5.737328 4.326048 1.420300 18 H 1.082479 2.441380 4.765616 1.804534 3.934798 19 H 2.708600 4.937161 6.014992 2.101153 2.580816 16 17 18 19 16 O 0.000000 17 O 2.604506 0.000000 18 H 2.712459 4.933140 0.000000 19 H 2.803551 3.638822 3.733161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214729 0.7962577 0.6796096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5032524898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000453 0.000204 0.000339 Rot= 1.000000 -0.000034 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675632987907E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024194 -0.000169957 -0.000231063 2 6 -0.000054052 -0.000039789 -0.000056636 3 6 -0.000450935 0.000223992 0.000434647 4 6 -0.000708101 0.000373626 0.000481026 5 6 -0.000542781 0.000090610 0.000146224 6 6 -0.000133949 -0.000165447 -0.000198609 7 1 -0.000167426 0.000053377 0.000248268 8 1 0.000020590 -0.000021566 -0.000040914 9 1 0.000008252 -0.000005665 -0.000018535 10 6 -0.001626276 0.000412937 0.002189455 11 6 -0.002161470 0.001290229 0.001793778 12 1 -0.000059665 0.000001908 0.000005492 13 1 0.000007252 -0.000034586 -0.000042590 14 1 -0.000109910 0.000068342 -0.000058790 15 16 0.002415742 -0.000850572 -0.003296088 16 8 0.003500625 -0.000479299 -0.001440640 17 8 0.000461736 -0.000884214 -0.000311472 18 1 -0.000345112 0.000122636 0.000362598 19 1 -0.000078714 0.000013438 0.000033851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500625 RMS 0.000959242 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 = 0.000000841 at pt 33 Maximum DWI gradient std dev = 0.015893582 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.06256 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554956 -1.168391 -0.215117 2 6 0 -1.472334 -1.395667 0.558467 3 6 0 -0.537731 -0.322721 0.916798 4 6 0 -0.819326 1.025069 0.385970 5 6 0 -1.994062 1.184448 -0.477844 6 6 0 -2.822827 0.155833 -0.752812 7 1 0 0.817510 -1.603171 1.970075 8 1 0 -3.255869 -1.963915 -0.467536 9 1 0 -1.254071 -2.387642 0.953657 10 6 0 0.581285 -0.602231 1.634753 11 6 0 0.010487 2.072002 0.601210 12 1 0 -2.170454 2.181625 -0.882627 13 1 0 -3.701842 0.276033 -1.382802 14 1 0 0.840729 2.061589 1.296754 15 16 0 2.050299 -0.277181 -0.306281 16 8 0 1.806762 1.123485 -0.464757 17 8 0 1.785325 -1.390807 -1.145095 18 1 0 -0.107060 3.025758 0.103224 19 1 0 1.196909 0.153808 2.105140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349873 0.000000 3 C 2.462842 1.467344 0.000000 4 C 2.860941 2.513192 1.475674 0.000000 5 C 2.432998 2.828981 2.517436 1.466826 0.000000 6 C 1.454111 2.439351 2.870240 2.463008 1.349263 7 H 4.041984 2.697978 2.141407 3.477969 4.654897 8 H 1.089886 2.134615 3.463838 3.949587 3.391822 9 H 2.131879 1.089875 2.185955 3.486813 3.918751 10 C 3.684911 2.450568 1.358595 2.483803 3.779907 11 C 4.212842 3.771646 2.476860 1.353140 2.443425 12 H 3.437443 3.919329 3.489336 2.184606 1.090562 13 H 2.182932 3.396146 3.957053 3.463886 2.135576 14 H 4.924348 4.224683 2.780189 2.158630 3.457544 15 S 4.691582 3.795753 2.862847 3.226425 4.303795 16 O 4.933518 4.259764 3.081697 2.762203 3.801336 17 O 4.444364 3.676206 3.284631 3.868440 4.621788 18 H 4.866664 4.649754 3.472707 2.142435 2.699784 19 H 4.605247 3.452235 2.155971 2.789238 4.232767 6 7 8 9 10 6 C 0.000000 7 H 4.874450 0.000000 8 H 2.182256 4.760725 0.000000 9 H 3.441263 2.437202 2.491290 0.000000 10 C 4.226477 1.081723 4.582308 2.649550 0.000000 11 C 3.678689 4.003995 5.300937 4.648844 2.923276 12 H 2.132200 5.602724 4.305337 5.008981 4.653936 13 H 1.088119 5.932768 2.460482 4.306481 5.312454 14 H 4.610235 3.726173 6.008287 4.929661 2.697683 15 S 4.912663 2.908576 5.570143 4.118295 2.455865 16 O 4.738399 3.787041 5.929779 4.869149 2.981247 17 O 4.876582 3.268953 5.118709 3.825751 3.130354 18 H 4.042853 5.076115 5.927698 5.598551 3.997713 19 H 4.932157 1.802542 5.561532 3.713783 1.082521 11 12 13 14 15 11 C 0.000000 12 H 2.640131 0.000000 13 H 4.576374 2.495317 0.000000 14 H 1.083139 3.719050 5.568050 0.000000 15 S 3.240839 4.918604 5.878101 3.082633 0.000000 16 O 2.294031 4.136729 5.648514 2.217246 1.430486 17 O 4.265053 5.336605 5.739674 4.332889 1.419148 18 H 1.082339 2.437633 4.763583 1.803452 3.966271 19 H 2.710880 4.937401 6.014852 2.102375 2.594028 16 17 18 19 16 O 0.000000 17 O 2.604800 0.000000 18 H 2.757529 4.964421 0.000000 19 H 2.813640 3.646381 3.735787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125442 0.7923294 0.6770628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0938549766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725636930895E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042601 -0.000188243 -0.000271389 2 6 -0.000066498 -0.000015290 -0.000052136 3 6 -0.000495225 0.000262509 0.000469407 4 6 -0.000769460 0.000396156 0.000523895 5 6 -0.000620687 0.000092330 0.000202518 6 6 -0.000154553 -0.000178947 -0.000208856 7 1 -0.000170395 0.000064338 0.000250198 8 1 0.000026826 -0.000025470 -0.000048326 9 1 0.000010034 -0.000002774 -0.000018138 10 6 -0.001643367 0.000508949 0.002151831 11 6 -0.002150537 0.001223196 0.001776254 12 1 -0.000069018 0.000003249 0.000014620 13 1 0.000006935 -0.000036542 -0.000045141 14 1 -0.000110480 0.000069135 -0.000034958 15 16 0.002514256 -0.000910115 -0.003383283 16 8 0.003584497 -0.000463771 -0.001383457 17 8 0.000485414 -0.000937989 -0.000343966 18 1 -0.000335503 0.000111411 0.000355220 19 1 -0.000084839 0.000027868 0.000045708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584497 RMS 0.000975779 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= -0.0002801673 Current lowest Hessian eigenvalue = 0.0000097566 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000565 at pt 67 Maximum DWI gradient std dev = 0.012451443 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32823 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554481 -1.169772 -0.216788 2 6 0 -1.472999 -1.395769 0.558009 3 6 0 -0.540432 -0.321235 0.920119 4 6 0 -0.823837 1.028125 0.389368 5 6 0 -1.998353 1.184941 -0.476564 6 6 0 -2.823796 0.154912 -0.754148 7 1 0 0.805808 -1.598388 1.987496 8 1 0 -3.253717 -1.966026 -0.471373 9 1 0 -1.253285 -2.387781 0.952393 10 6 0 0.570570 -0.598848 1.647855 11 6 0 -0.003391 2.078913 0.612182 12 1 0 -2.175872 2.182009 -0.881163 13 1 0 -3.701572 0.273304 -1.386281 14 1 0 0.836318 2.065045 1.295844 15 16 0 2.056199 -0.279188 -0.314174 16 8 0 1.823569 1.121010 -0.470972 17 8 0 1.787619 -1.395238 -1.146781 18 1 0 -0.131001 3.037358 0.126100 19 1 0 1.192474 0.157963 2.108022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349440 0.000000 3 C 2.463527 1.468138 0.000000 4 C 2.862395 2.514978 1.477426 0.000000 5 C 2.433400 2.829559 2.518893 1.467622 0.000000 6 C 1.454673 2.439472 2.871173 2.463730 1.348840 7 H 4.041549 2.697674 2.140742 3.479703 4.656375 8 H 1.089846 2.134427 3.464607 3.950966 3.391837 9 H 2.131582 1.089909 2.186279 3.488530 3.919361 10 C 3.683584 2.449291 1.356833 2.484996 3.780797 11 C 4.212981 3.773076 2.478698 1.351641 2.442218 12 H 3.437903 3.919917 3.490775 2.184878 1.090577 13 H 2.183116 3.395969 3.957999 3.464684 2.135327 14 H 4.924390 4.225469 2.780457 2.157086 3.457076 15 S 4.696913 3.802985 2.875368 3.240162 4.313865 16 O 4.947687 4.273212 3.098984 2.785242 3.822460 17 O 4.446296 3.679393 3.293232 3.879710 4.630345 18 H 4.867316 4.651894 3.475377 2.141576 2.698454 19 H 4.605138 3.452734 2.154927 2.788632 4.232747 6 7 8 9 10 6 C 0.000000 7 H 4.874905 0.000000 8 H 2.182469 4.760351 0.000000 9 H 3.441522 2.436071 2.491328 0.000000 10 C 4.226050 1.081561 4.580991 2.647715 0.000000 11 C 3.677407 4.008595 5.300966 4.650735 2.927875 12 H 2.131915 5.604554 4.305331 5.009599 4.655324 13 H 1.088163 5.933133 2.460127 4.306376 5.312045 14 H 4.609503 3.728278 6.008409 4.930726 2.700160 15 S 4.918981 2.932823 5.573629 4.123474 2.481700 16 O 4.755159 3.804606 5.942106 4.878997 3.002890 17 O 4.880807 3.290731 5.118305 3.826064 3.150466 18 H 4.041593 5.082573 5.928084 5.601287 4.003740 19 H 4.931780 1.802445 5.561764 3.714570 1.082257 11 12 13 14 15 11 C 0.000000 12 H 2.638254 0.000000 13 H 4.575000 2.495208 0.000000 14 H 1.082911 3.718377 5.567457 0.000000 15 S 3.265071 4.928427 5.882736 3.094463 0.000000 16 O 2.329932 4.158065 5.664236 2.233273 1.428026 17 O 4.286186 5.345700 5.742178 4.341077 1.418075 18 H 1.082210 2.434686 4.761960 1.802609 3.997144 19 H 2.712504 4.937382 6.014577 2.103198 2.608478 16 17 18 19 16 O 0.000000 17 O 2.605670 0.000000 18 H 2.801647 4.994921 0.000000 19 H 2.824349 3.655184 3.737716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038002 0.7883114 0.6744429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6826778066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775199411589E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061785 -0.000198449 -0.000304758 2 6 -0.000072870 0.000008532 -0.000043780 3 6 -0.000528749 0.000292638 0.000486711 4 6 -0.000811155 0.000399381 0.000547194 5 6 -0.000676992 0.000094224 0.000253059 6 6 -0.000171494 -0.000186404 -0.000208316 7 1 -0.000164976 0.000072101 0.000240487 8 1 0.000032662 -0.000028229 -0.000054372 9 1 0.000011358 0.000000054 -0.000016914 10 6 -0.001589015 0.000582396 0.002031117 11 6 -0.002055789 0.001119274 0.001689540 12 1 -0.000076596 0.000004680 0.000023680 13 1 0.000005862 -0.000037068 -0.000045174 14 1 -0.000109917 0.000067507 -0.000013241 15 16 0.002516278 -0.000942497 -0.003326244 16 8 0.003539474 -0.000441464 -0.001278354 17 8 0.000490999 -0.000943543 -0.000366617 18 1 -0.000312315 0.000097345 0.000331921 19 1 -0.000088548 0.000039522 0.000054061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003539474 RMS 0.000955892 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 = 0.000000369 at pt 33 Maximum DWI gradient std dev = 0.010554082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.59390 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553892 -1.171224 -0.218747 2 6 0 -1.473675 -1.395723 0.557621 3 6 0 -0.543534 -0.319464 0.923575 4 6 0 -0.828844 1.031172 0.392997 5 6 0 -2.003075 1.185501 -0.474900 6 6 0 -2.824925 0.153867 -0.755505 7 1 0 0.794190 -1.592989 2.004763 8 1 0 -3.251082 -1.968425 -0.475804 9 1 0 -1.252383 -2.387743 0.951181 10 6 0 0.560044 -0.594913 1.660578 11 6 0 -0.016892 2.085444 0.622902 12 1 0 -2.182032 2.182532 -0.878982 13 1 0 -3.701403 0.270446 -1.389839 14 1 0 0.831007 2.068693 1.296004 15 16 0 2.062269 -0.281378 -0.322122 16 8 0 1.840614 1.118641 -0.476875 17 8 0 1.790001 -1.399790 -1.148628 18 1 0 -0.154005 3.048108 0.148148 19 1 0 1.187298 0.162702 2.111495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349080 0.000000 3 C 2.464130 1.468815 0.000000 4 C 2.863664 2.516491 1.478896 0.000000 5 C 2.433755 2.830032 2.520102 1.468292 0.000000 6 C 1.455141 2.439550 2.871950 2.464358 1.348497 7 H 4.041229 2.697470 2.140172 3.481127 4.657620 8 H 1.089808 2.134275 3.465278 3.952169 3.391869 9 H 2.131332 1.089937 2.186551 3.489976 3.919862 10 C 3.682472 2.448229 1.355334 2.485945 3.781497 11 C 4.213150 3.774256 2.480190 1.350412 2.441309 12 H 3.438295 3.920396 3.491973 2.185104 1.090587 13 H 2.183266 3.395805 3.958790 3.465372 2.135125 14 H 4.924335 4.225985 2.780532 2.155685 3.456610 15 S 4.702282 3.810330 2.888498 3.254645 4.324592 16 O 4.962036 4.286808 3.116660 2.808974 3.844271 17 O 4.448182 3.682782 3.302501 3.891598 4.639511 18 H 4.867939 4.653690 3.477580 2.140885 2.697508 19 H 4.604986 3.453114 2.153931 2.787885 4.232497 6 7 8 9 10 6 C 0.000000 7 H 4.875303 0.000000 8 H 2.182652 4.760083 0.000000 9 H 3.441721 2.435186 2.491367 0.000000 10 C 4.225653 1.081408 4.579885 2.646201 0.000000 11 C 3.676417 4.012265 5.301038 4.652270 2.931543 12 H 2.131675 5.606108 4.305330 5.010106 4.656452 13 H 1.088202 5.933470 2.459836 4.306279 5.311668 14 H 4.608805 3.729827 6.008418 4.931454 2.702060 15 S 4.925639 2.956813 5.576867 4.128559 2.507207 16 O 4.772387 3.821841 5.954440 4.888835 3.024043 17 O 4.885277 3.312528 5.117475 3.826402 3.170530 18 H 4.040672 5.087816 5.928474 5.603550 4.008605 19 H 4.931298 1.802326 5.561928 3.715258 1.082014 11 12 13 14 15 11 C 0.000000 12 H 2.636838 0.000000 13 H 4.573944 2.495102 0.000000 14 H 1.082719 3.717786 5.566883 0.000000 15 S 3.289047 4.939134 5.887652 3.107599 0.000000 16 O 2.365279 4.180340 5.680395 2.250557 1.425880 17 O 4.306976 5.355632 5.744858 4.350433 1.417071 18 H 1.082087 2.432511 4.760760 1.801965 4.027220 19 H 2.713470 4.937110 6.014179 2.103513 2.623980 16 17 18 19 16 O 0.000000 17 O 2.606974 0.000000 18 H 2.844644 5.024399 0.000000 19 H 2.835542 3.665110 3.738903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952784 0.7842129 0.6717521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2710768672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822848876936E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080755 -0.000202631 -0.000329789 2 6 -0.000074845 0.000029063 -0.000034329 3 6 -0.000550276 0.000313449 0.000491286 4 6 -0.000834378 0.000391262 0.000555009 5 6 -0.000715337 0.000095926 0.000295022 6 6 -0.000184715 -0.000187793 -0.000199277 7 1 -0.000153791 0.000076518 0.000223034 8 1 0.000037836 -0.000029842 -0.000058933 9 1 0.000012288 0.000002561 -0.000015292 10 6 -0.001491570 0.000631143 0.001863518 11 6 -0.001916572 0.001002259 0.001561129 12 1 -0.000082448 0.000005978 0.000031947 13 1 0.000004252 -0.000036531 -0.000043280 14 1 -0.000107762 0.000064285 0.000004658 15 16 0.002453442 -0.000953934 -0.003168370 16 8 0.003412133 -0.000421037 -0.001151709 17 8 0.000482992 -0.000912379 -0.000383014 18 1 -0.000282285 0.000083351 0.000299347 19 1 -0.000089718 0.000048353 0.000059043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412133 RMS 0.000913068 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009172556 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.85957 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553167 -1.172752 -0.220995 2 6 0 -1.474357 -1.395540 0.557297 3 6 0 -0.547021 -0.317422 0.927187 4 6 0 -0.834341 1.034236 0.396857 5 6 0 -2.008257 1.186136 -0.472847 6 6 0 -2.826224 0.152715 -0.756861 7 1 0 0.782829 -1.587038 2.021642 8 1 0 -3.247937 -1.971110 -0.480850 9 1 0 -1.251365 -2.387537 0.950024 10 6 0 0.549726 -0.590465 1.672873 11 6 0 -0.030061 2.091636 0.633314 12 1 0 -2.188988 2.183210 -0.876048 13 1 0 -3.701379 0.267468 -1.393411 14 1 0 0.824894 2.072487 1.297108 15 16 0 2.068503 -0.283753 -0.330062 16 8 0 1.857908 1.116305 -0.482477 17 8 0 1.792463 -1.404397 -1.150664 18 1 0 -0.175979 3.058027 0.169143 19 1 0 1.181471 0.168019 2.115455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348779 0.000000 3 C 2.464657 1.469392 0.000000 4 C 2.864769 2.517772 1.480129 0.000000 5 C 2.434073 2.830424 2.521110 1.468856 0.000000 6 C 1.455533 2.439600 2.872597 2.464901 1.348218 7 H 4.041029 2.697381 2.139685 3.482275 4.658661 8 H 1.089773 2.134154 3.465862 3.953216 3.391913 9 H 2.131121 1.089962 2.186778 3.491194 3.920279 10 C 3.681541 2.447360 1.354051 2.486667 3.782024 11 C 4.213329 3.775205 2.481365 1.349398 2.440653 12 H 3.438634 3.920794 3.492975 2.185291 1.090592 13 H 2.183388 3.395657 3.959451 3.465963 2.134959 14 H 4.924177 4.226239 2.780406 2.154409 3.456169 15 S 4.707659 3.817766 2.902202 3.269864 4.336004 16 O 4.976519 4.300523 3.134711 2.833403 3.866808 17 O 4.449994 3.686370 3.312425 3.904081 4.649276 18 H 4.868544 4.655182 3.479362 2.140333 2.696919 19 H 4.604801 3.453404 2.152979 2.787008 4.232049 6 7 8 9 10 6 C 0.000000 7 H 4.875661 0.000000 8 H 2.182810 4.759942 0.000000 9 H 3.441877 2.434565 2.491407 0.000000 10 C 4.225277 1.081265 4.578968 2.644978 0.000000 11 C 3.675667 4.015082 5.301132 4.653481 2.934366 12 H 2.131474 5.607412 4.305337 5.010529 4.657342 13 H 1.088238 5.933793 2.459596 4.306195 5.311313 14 H 4.608142 3.730797 6.008308 4.931849 2.703374 15 S 4.932648 2.980272 5.579825 4.133528 2.532293 16 O 4.790082 3.838551 5.966724 4.898627 3.044658 17 O 4.889984 3.334103 5.116194 3.826793 3.190492 18 H 4.040064 5.091925 5.928882 5.605391 4.012400 19 H 4.930725 1.802204 5.562043 3.715883 1.081794 11 12 13 14 15 11 C 0.000000 12 H 2.635817 0.000000 13 H 4.573159 2.495006 0.000000 14 H 1.082560 3.717305 5.566339 0.000000 15 S 3.312784 4.950782 5.892885 3.121876 0.000000 16 O 2.400143 4.203636 5.697017 2.268992 1.423989 17 O 4.327403 5.366404 5.747726 4.360791 1.416131 18 H 1.081970 2.431036 4.759962 1.801483 4.056403 19 H 2.713827 4.936607 6.013673 2.103293 2.640356 16 17 18 19 16 O 0.000000 17 O 2.608581 0.000000 18 H 2.886450 5.052711 0.000000 19 H 2.847116 3.676049 3.739379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5870074 0.7800428 0.6689912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8600589936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867729444690E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098084 -0.000202011 -0.000345785 2 6 -0.000073363 0.000045391 -0.000025830 3 6 -0.000559645 0.000325301 0.000485412 4 6 -0.000840904 0.000376562 0.000550345 5 6 -0.000738467 0.000096889 0.000327477 6 6 -0.000194552 -0.000183981 -0.000183705 7 1 -0.000139200 0.000077813 0.000201157 8 1 0.000042146 -0.000030362 -0.000061899 9 1 0.000012936 0.000004638 -0.000013627 10 6 -0.001370876 0.000656022 0.001674371 11 6 -0.001758336 0.000886922 0.001410591 12 1 -0.000086629 0.000006946 0.000038992 13 1 0.000002301 -0.000035234 -0.000040010 14 1 -0.000104064 0.000060326 0.000018049 15 16 0.002349390 -0.000950059 -0.002944016 16 8 0.003235075 -0.000405206 -0.001020031 17 8 0.000465008 -0.000855297 -0.000395390 18 1 -0.000250272 0.000070892 0.000262698 19 1 -0.000088631 0.000054450 0.000061202 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235075 RMS 0.000856840 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008101763 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.12525 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552292 -1.174356 -0.223524 2 6 0 -1.475037 -1.395233 0.557027 3 6 0 -0.550869 -0.315121 0.930955 4 6 0 -0.840317 1.037341 0.400937 5 6 0 -2.013920 1.186852 -0.470406 6 6 0 -2.827706 0.151473 -0.758187 7 1 0 0.771861 -1.580614 2.037933 8 1 0 -3.244270 -1.974068 -0.486508 9 1 0 -1.250220 -2.387175 0.948910 10 6 0 0.539639 -0.585556 1.684699 11 6 0 -0.042942 2.097542 0.643365 12 1 0 -2.196779 2.184050 -0.872344 13 1 0 -3.701541 0.264381 -1.396933 14 1 0 0.818076 2.076421 1.298998 15 16 0 2.074896 -0.286320 -0.337928 16 8 0 1.875456 1.113939 -0.487792 17 8 0 1.794995 -1.408993 -1.152916 18 1 0 -0.196915 3.067177 0.188923 19 1 0 1.175076 0.173881 2.119817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348526 0.000000 3 C 2.465116 1.469881 0.000000 4 C 2.865730 2.518858 1.481166 0.000000 5 C 2.434358 2.830755 2.521954 1.469331 0.000000 6 C 1.455864 2.439631 2.873134 2.465369 1.347990 7 H 4.040944 2.697407 2.139273 3.483183 4.659529 8 H 1.089740 2.134056 3.466369 3.954128 3.391967 9 H 2.130944 1.089984 2.186966 3.492220 3.920633 10 C 3.680766 2.446659 1.352950 2.487191 3.782403 11 C 4.213507 3.775953 2.482265 1.348556 2.440203 12 H 3.438931 3.921132 3.493818 2.185446 1.090594 13 H 2.183490 3.395526 3.960003 3.466469 2.134824 14 H 4.923922 4.226260 2.780098 2.153247 3.455767 15 S 4.713021 3.825266 2.916425 3.285798 4.348126 16 O 4.991100 4.314324 3.153111 2.858518 3.890098 17 O 4.451711 3.690150 3.322974 3.917126 4.659621 18 H 4.869139 4.656415 3.480781 2.139895 2.696635 19 H 4.604591 3.453626 2.152069 2.786022 4.231437 6 7 8 9 10 6 C 0.000000 7 H 4.875993 0.000000 8 H 2.182948 4.759928 0.000000 9 H 3.442002 2.434199 2.491448 0.000000 10 C 4.224917 1.081130 4.578217 2.644014 0.000000 11 C 3.675111 4.017158 5.301237 4.654413 2.936459 12 H 2.131307 5.608497 4.305352 5.010892 4.658022 13 H 1.088270 5.934109 2.459396 4.306124 5.310975 14 H 4.607512 3.731229 6.008091 4.931947 2.704148 15 S 4.940019 3.002967 5.582481 4.138350 2.556868 16 O 4.808242 3.854585 5.978911 4.908336 3.064703 17 O 4.894919 3.355261 5.114450 3.827251 3.210300 18 H 4.039729 5.095030 5.929311 5.606870 4.015261 19 H 4.930079 1.802093 5.562124 3.716462 1.081597 11 12 13 14 15 11 C 0.000000 12 H 2.635122 0.000000 13 H 4.572597 2.494921 0.000000 14 H 1.082430 3.716942 5.565831 0.000000 15 S 3.336311 4.963420 5.898474 3.137144 0.000000 16 O 2.434592 4.228015 5.714121 2.288459 1.422309 17 O 4.347461 5.378005 5.750794 4.371998 1.415254 18 H 1.081859 2.430156 4.759518 1.801130 4.084684 19 H 2.713660 4.935910 6.013079 2.102582 2.657436 16 17 18 19 16 O 0.000000 17 O 2.610373 0.000000 18 H 2.927081 5.079796 0.000000 19 H 2.858997 3.687895 3.739234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5790096 0.7758109 0.6661602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4503975967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909407693405E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.78D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112416 -0.000197462 -0.000352599 2 6 -0.000068954 0.000057531 -0.000019776 3 6 -0.000557347 0.000329174 0.000470365 4 6 -0.000832861 0.000358202 0.000535483 5 6 -0.000748702 0.000096625 0.000350449 6 6 -0.000201618 -0.000176121 -0.000163276 7 1 -0.000123131 0.000076500 0.000177467 8 1 0.000045439 -0.000029888 -0.000063207 9 1 0.000013458 0.000006270 -0.000012199 10 6 -0.001240644 0.000659984 0.001480841 11 6 -0.001597120 0.000781434 0.001251956 12 1 -0.000089223 0.000007450 0.000044595 13 1 0.000000162 -0.000033420 -0.000035830 14 1 -0.000099171 0.000056292 0.000026956 15 16 0.002221263 -0.000935271 -0.002680428 16 8 0.003031144 -0.000393853 -0.000892871 17 8 0.000440054 -0.000781930 -0.000404880 18 1 -0.000219409 0.000060461 0.000225765 19 1 -0.000085756 0.000058022 0.000061189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031144 RMS 0.000793910 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007248930 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.39092 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551262 -1.176031 -0.226313 2 6 0 -1.475700 -1.394811 0.556790 3 6 0 -0.555046 -0.312578 0.934863 4 6 0 -0.846750 1.040502 0.405218 5 6 0 -2.020077 1.187652 -0.467578 6 6 0 -2.829389 0.150155 -0.759453 7 1 0 0.761389 -1.573804 2.053482 8 1 0 -3.240088 -1.977280 -0.492744 9 1 0 -1.248928 -2.386670 0.947812 10 6 0 0.529801 -0.580246 1.696024 11 6 0 -0.055584 2.103219 0.653001 12 1 0 -2.205428 2.185051 -0.867868 13 1 0 -3.701933 0.261197 -1.400337 14 1 0 0.810646 2.080514 1.301503 15 16 0 2.081443 -0.289089 -0.345649 16 8 0 1.893255 1.111489 -0.492833 17 8 0 1.797584 -1.413518 -1.155413 18 1 0 -0.216875 3.075643 0.207393 19 1 0 1.168195 0.180237 2.124505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348314 0.000000 3 C 2.465514 1.470296 0.000000 4 C 2.866567 2.519782 1.482039 0.000000 5 C 2.434617 2.831041 2.522666 1.469735 0.000000 6 C 1.456146 2.439650 2.873579 2.465771 1.347804 7 H 4.040958 2.697534 2.138926 3.483889 4.660250 8 H 1.089710 2.133977 3.466806 3.954922 3.392028 9 H 2.130795 1.090003 2.187121 3.493087 3.920940 10 C 3.680121 2.446100 1.352001 2.487548 3.782659 11 C 4.213678 3.776533 2.482938 1.347854 2.439916 12 H 3.439195 3.921424 3.494530 2.185576 1.090592 13 H 2.183575 3.395412 3.960463 3.466902 2.134713 14 H 4.923589 4.226093 2.779645 2.152188 3.455407 15 S 4.718354 3.832791 2.931099 3.302413 4.360974 16 O 5.005748 4.328176 3.171823 2.884296 3.914154 17 O 4.453323 3.694101 3.334095 3.930685 4.670518 18 H 4.869722 4.657433 3.481898 2.139551 2.696597 19 H 4.604364 3.453793 2.151204 2.784962 4.230704 6 7 8 9 10 6 C 0.000000 7 H 4.876302 0.000000 8 H 2.183069 4.760029 0.000000 9 H 3.442105 2.434057 2.491489 0.000000 10 C 4.224571 1.081003 4.577606 2.643268 0.000000 11 C 3.674707 4.018619 5.301346 4.655114 2.937951 12 H 2.131169 5.609392 4.305373 5.011209 4.658528 13 H 1.088300 5.934420 2.459229 4.306069 5.310654 14 H 4.606916 3.731212 6.007784 4.931802 2.704471 15 S 4.947771 3.024710 5.584830 4.142978 2.580851 16 O 4.826864 3.869838 5.990969 4.917915 3.084164 17 O 4.900075 3.375856 5.112250 3.827770 3.229908 18 H 4.039616 5.097294 5.929759 5.608049 4.017346 19 H 4.929381 1.801998 5.562179 3.717002 1.081424 11 12 13 14 15 11 C 0.000000 12 H 2.634685 0.000000 13 H 4.572209 2.494848 0.000000 14 H 1.082324 3.716692 5.565359 0.000000 15 S 3.359662 4.977081 5.904458 3.153261 0.000000 16 O 2.468692 4.253515 5.731727 2.308829 1.420808 17 O 4.367154 5.390406 5.754072 4.383919 1.414438 18 H 1.081753 2.429749 4.759362 1.800877 4.112121 19 H 2.713084 4.935069 6.012422 2.101482 2.675061 16 17 18 19 16 O 0.000000 17 O 2.612245 0.000000 18 H 2.966625 5.105669 0.000000 19 H 2.871133 3.700547 3.738598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5713036 0.7715269 0.6632592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0427151814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000504 0.000235 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947734077062E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122732 -0.000189685 -0.000350613 2 6 -0.000061884 0.000065919 -0.000017119 3 6 -0.000544445 0.000326382 0.000447178 4 6 -0.000812644 0.000338000 0.000512352 5 6 -0.000748095 0.000094832 0.000364409 6 6 -0.000206685 -0.000165383 -0.000139372 7 1 -0.000107007 0.000073244 0.000153858 8 1 0.000047630 -0.000028563 -0.000062889 9 1 0.000013977 0.000007486 -0.000011205 10 6 -0.001110108 0.000647204 0.001293970 11 6 -0.001442515 0.000689267 0.001095137 12 1 -0.000090347 0.000007423 0.000048689 13 1 -0.000002073 -0.000031283 -0.000031096 14 1 -0.000093513 0.000052569 0.000031919 15 16 0.002081026 -0.000912811 -0.002399143 16 8 0.002816265 -0.000385791 -0.000775029 17 8 0.000410724 -0.000700237 -0.000411690 18 1 -0.000191419 0.000051992 0.000191033 19 1 -0.000081617 0.000059435 0.000059611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816265 RMS 0.000728926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006577262 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.65659 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550083 -1.177767 -0.229332 2 6 0 -1.476323 -1.394287 0.556559 3 6 0 -0.559507 -0.309809 0.938874 4 6 0 -0.853611 1.043730 0.409668 5 6 0 -2.026733 1.188532 -0.464372 6 6 0 -2.831291 0.148778 -0.760619 7 1 0 0.751475 -1.566693 2.068177 8 1 0 -3.235422 -1.980718 -0.499498 9 1 0 -1.247458 -2.386036 0.946682 10 6 0 0.520230 -0.574594 1.706823 11 6 0 -0.068037 2.108733 0.662180 12 1 0 -2.214943 2.186202 -0.862637 13 1 0 -3.702602 0.257931 -1.403547 14 1 0 0.802688 2.084800 1.304447 15 16 0 2.088139 -0.292066 -0.353161 16 8 0 1.911303 1.108914 -0.497611 17 8 0 1.800216 -1.417918 -1.158181 18 1 0 -0.235973 3.083527 0.224518 19 1 0 1.160903 0.187026 2.129461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348134 0.000000 3 C 2.465857 1.470649 0.000000 4 C 2.867297 2.520570 1.482776 0.000000 5 C 2.434853 2.831290 2.523267 1.470078 0.000000 6 C 1.456387 2.439660 2.873948 2.466117 1.347651 7 H 4.041052 2.697740 2.138635 3.484432 4.660849 8 H 1.089683 2.133913 3.467185 3.955615 3.392094 9 H 2.130670 1.090019 2.187248 3.493822 3.921209 10 C 3.679583 2.445654 1.351180 2.487774 3.782819 11 C 4.213838 3.776979 2.483434 1.347263 2.439750 12 H 3.439431 3.921680 3.495137 2.185687 1.090589 13 H 2.183646 3.395314 3.960848 3.467274 2.134621 14 H 4.923200 4.225787 2.779096 2.151228 3.455090 15 S 4.723654 3.840295 2.946134 3.319661 4.374552 16 O 5.020443 4.342038 3.190794 2.910696 3.938981 17 O 4.454833 3.698188 3.345720 3.944700 4.681932 18 H 4.870288 4.658275 3.482772 2.139281 2.696738 19 H 4.604126 3.453915 2.150384 2.783863 4.229894 6 7 8 9 10 6 C 0.000000 7 H 4.876591 0.000000 8 H 2.183176 4.760223 0.000000 9 H 3.442191 2.434093 2.491529 0.000000 10 C 4.224242 1.080885 4.577112 2.642698 0.000000 11 C 3.674419 4.019600 5.301455 4.655633 2.938975 12 H 2.131054 5.610128 4.305400 5.011489 4.658894 13 H 1.088327 5.934723 2.459087 4.306027 5.310349 14 H 4.606353 3.730859 6.007411 4.931477 2.704453 15 S 4.955921 3.045362 5.586883 4.147350 2.604169 16 O 4.845950 3.884243 6.002883 4.927314 3.103032 17 O 4.905451 3.395789 5.109624 3.828318 3.249278 18 H 4.039668 5.098890 5.930216 5.608987 4.018820 19 H 4.928654 1.801921 5.562212 3.717501 1.081272 11 12 13 14 15 11 C 0.000000 12 H 2.634440 0.000000 13 H 4.571954 2.494784 0.000000 14 H 1.082239 3.716536 5.564920 0.000000 15 S 3.382875 4.991782 5.910879 3.170101 0.000000 16 O 2.502506 4.280152 5.749855 2.329977 1.419465 17 O 4.386496 5.403567 5.757576 4.396434 1.413683 18 H 1.081654 2.429695 4.759423 1.800700 4.138820 19 H 2.712224 4.934135 6.011726 2.100121 2.693085 16 17 18 19 16 O 0.000000 17 O 2.614110 0.000000 18 H 3.005222 5.130392 0.000000 19 H 2.883484 3.713914 3.737617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5639062 0.7672010 0.6602885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6375556829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982743391347E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128473 -0.000179318 -0.000340747 2 6 -0.000052371 0.000071105 -0.000018245 3 6 -0.000522530 0.000318301 0.000417084 4 6 -0.000782793 0.000317038 0.000482689 5 6 -0.000738489 0.000091475 0.000370101 6 6 -0.000210546 -0.000152854 -0.000113148 7 1 -0.000091760 0.000068736 0.000131582 8 1 0.000048691 -0.000026564 -0.000061079 9 1 0.000014595 0.000008344 -0.000010761 10 6 -0.000985209 0.000622320 0.001120265 11 6 -0.001299621 0.000610867 0.000946851 12 1 -0.000090147 0.000006873 0.000051311 13 1 -0.000004366 -0.000028978 -0.000026063 14 1 -0.000087499 0.000049299 0.000033760 15 16 0.001936757 -0.000884842 -0.002116645 16 8 0.002601312 -0.000379564 -0.000668267 17 8 0.000379188 -0.000616550 -0.000415571 18 1 -0.000167016 0.000045167 0.000159908 19 1 -0.000076670 0.000059145 0.000056975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601312 RMS 0.000665014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006076308 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 2.92227 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548771 -1.179552 -0.232537 2 6 0 -1.476878 -1.393669 0.556293 3 6 0 -0.564199 -0.306833 0.942940 4 6 0 -0.860861 1.047032 0.414247 5 6 0 -2.033885 1.189486 -0.460807 6 6 0 -2.833438 0.147355 -0.761643 7 1 0 0.742157 -1.559356 2.081948 8 1 0 -3.230319 -1.984346 -0.506678 9 1 0 -1.245764 -2.385290 0.945456 10 6 0 0.510938 -0.568657 1.717080 11 6 0 -0.080347 2.114140 0.670870 12 1 0 -2.225314 2.187485 -0.856693 13 1 0 -3.703604 0.254598 -1.406485 14 1 0 0.794277 2.089320 1.307669 15 16 0 2.094977 -0.295257 -0.360405 16 8 0 1.929594 1.106179 -0.502130 17 8 0 1.802878 -1.422150 -1.161238 18 1 0 -0.254352 3.090930 0.240314 19 1 0 1.153265 0.194189 2.134630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347981 0.000000 3 C 2.466153 1.470949 0.000000 4 C 2.867935 2.521245 1.483401 0.000000 5 C 2.435068 2.831508 2.523778 1.470374 0.000000 6 C 1.456595 2.439664 2.874254 2.466414 1.347525 7 H 4.041201 2.697998 2.138392 3.484846 4.661346 8 H 1.089658 2.133860 3.467511 3.956222 3.392163 9 H 2.130563 1.090034 2.187354 3.494448 3.921445 10 C 3.679133 2.445299 1.350468 2.487902 3.782907 11 C 4.213985 3.777320 2.483797 1.346765 2.439670 12 H 3.439642 3.921906 3.495655 2.185784 1.090584 13 H 2.183707 3.395230 3.961169 3.467593 2.134545 14 H 4.922777 4.225391 2.778495 2.150360 3.454810 15 S 4.728924 3.847725 2.961429 3.337484 4.388855 16 O 5.035177 4.355864 3.209959 2.937666 3.964570 17 O 4.456253 3.702367 3.357759 3.959105 4.693825 18 H 4.870828 4.658974 3.483459 2.139070 2.696999 19 H 4.603881 3.453997 2.149612 2.782762 4.229047 6 7 8 9 10 6 C 0.000000 7 H 4.876859 0.000000 8 H 2.183270 4.760480 0.000000 9 H 3.442264 2.434258 2.491567 0.000000 10 C 4.223931 1.080775 4.576711 2.642264 0.000000 11 C 3.674214 4.020227 5.301559 4.656013 2.939655 12 H 2.130958 5.610732 4.305430 5.011739 4.659152 13 H 1.088352 5.935013 2.458967 4.305997 5.310063 14 H 4.605822 3.730289 6.006995 4.931034 2.704208 15 S 4.964491 3.064825 5.588666 4.151392 2.626760 16 O 4.865508 3.897761 6.014654 4.936472 3.121306 17 O 4.911053 3.414998 5.106621 3.828839 3.268374 18 H 4.039832 5.099980 5.930667 5.609733 4.019836 19 H 4.927919 1.801861 5.562224 3.717955 1.081141 11 12 13 14 15 11 C 0.000000 12 H 2.634333 0.000000 13 H 4.571793 2.494728 0.000000 14 H 1.082172 3.716454 5.564510 0.000000 15 S 3.405988 5.007517 5.917783 3.187554 0.000000 16 O 2.536095 4.307923 5.768532 2.351783 1.418260 17 O 4.405508 5.417430 5.761334 4.409444 1.412990 18 H 1.081561 2.429883 4.759629 1.800580 4.164910 19 H 2.711199 4.933157 6.011016 2.098632 2.711379 16 17 18 19 16 O 0.000000 17 O 2.615899 0.000000 18 H 3.043037 5.154069 0.000000 19 H 2.896017 3.727907 3.736432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568337 0.7628430 0.6572486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2354321425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101458389891E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.18D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129544 -0.000167005 -0.000324328 2 6 -0.000040721 0.000073646 -0.000023007 3 6 -0.000493558 0.000306250 0.000381637 4 6 -0.000745809 0.000296032 0.000448190 5 6 -0.000721569 0.000086716 0.000368455 6 6 -0.000213872 -0.000139448 -0.000085591 7 1 -0.000077918 0.000063598 0.000111351 8 1 0.000048669 -0.000024090 -0.000058024 9 1 0.000015371 0.000008910 -0.000010900 10 6 -0.000869388 0.000589748 0.000962985 11 6 -0.001170555 0.000544884 0.000811237 12 1 -0.000088787 0.000005867 0.000052569 13 1 -0.000006696 -0.000026625 -0.000020923 14 1 -0.000081452 0.000046462 0.000033365 15 16 0.001793675 -0.000852807 -0.001845036 16 8 0.002393412 -0.000373936 -0.000572572 17 8 0.000347228 -0.000535439 -0.000416048 18 1 -0.000146231 0.000039618 0.000132970 19 1 -0.000071344 0.000057619 0.000053670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393412 RMS 0.000604167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744646 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18794 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547353 -1.181371 -0.235877 2 6 0 -1.477334 -1.392969 0.555947 3 6 0 -0.569064 -0.303672 0.946999 4 6 0 -0.868458 1.050408 0.418902 5 6 0 -2.041522 1.190504 -0.456909 6 6 0 -2.835860 0.145901 -0.762478 7 1 0 0.733448 -1.551853 2.094761 8 1 0 -3.224845 -1.988128 -0.514176 9 1 0 -1.243789 -2.384451 0.944050 10 6 0 0.501935 -0.562483 1.726787 11 6 0 -0.092560 2.119492 0.679054 12 1 0 -2.236514 2.188875 -0.850093 13 1 0 -3.704998 0.251215 -1.409061 14 1 0 0.785472 2.094109 1.311030 15 16 0 2.101947 -0.298667 -0.367330 16 8 0 1.948121 1.103261 -0.506388 17 8 0 1.805558 -1.426179 -1.164593 18 1 0 -0.272158 3.097949 0.254841 19 1 0 1.145340 0.201673 2.139966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466409 1.471205 0.000000 4 C 2.868495 2.521826 1.483933 0.000000 5 C 2.435264 2.831699 2.524213 1.470630 0.000000 6 C 1.456776 2.439663 2.874507 2.466671 1.347420 7 H 4.041384 2.698286 2.138189 3.485164 4.661759 8 H 1.089635 2.133817 3.467794 3.956754 3.392231 9 H 2.130471 1.090047 2.187443 3.494984 3.921653 10 C 3.678753 2.445011 1.349849 2.487962 3.782944 11 C 4.214119 3.777584 2.484064 1.346342 2.439648 12 H 3.439831 3.922105 3.496100 2.185871 1.090578 13 H 2.183760 3.395156 3.961439 3.467869 2.134480 14 H 4.922338 4.224945 2.777884 2.149578 3.454563 15 S 4.734177 3.855022 2.976875 3.355812 4.403861 16 O 5.049950 4.369606 3.229243 2.965142 3.990903 17 O 4.457609 3.706581 3.370114 3.973828 4.706153 18 H 4.871334 4.659556 3.484001 2.138905 2.697330 19 H 4.603631 3.454044 2.148890 2.781689 4.228196 6 7 8 9 10 6 C 0.000000 7 H 4.877103 0.000000 8 H 2.183355 4.760775 0.000000 9 H 3.442325 2.434507 2.491602 0.000000 10 C 4.223638 1.080674 4.576382 2.641931 0.000000 11 C 3.674067 4.020608 5.301655 4.656292 2.940095 12 H 2.130877 5.611228 4.305460 5.011961 4.659332 13 H 1.088376 5.935286 2.458866 4.305974 5.309795 14 H 4.605323 3.729608 6.006553 4.930525 2.703835 15 S 4.973502 3.083044 5.590220 4.155017 2.648577 16 O 4.885549 3.910375 6.026303 4.945321 3.138984 17 O 4.916899 3.433453 5.103312 3.829253 3.287169 18 H 4.040062 5.100706 5.931099 5.610329 4.020523 19 H 4.927194 1.801818 5.562214 3.718359 1.081028 11 12 13 14 15 11 C 0.000000 12 H 2.634320 0.000000 13 H 4.571694 2.494677 0.000000 14 H 1.082118 3.716427 5.564124 0.000000 15 S 3.429034 5.024258 5.925216 3.205522 0.000000 16 O 2.569509 4.336802 5.787793 2.374139 1.417181 17 O 4.424214 5.431931 5.765383 4.422862 1.412359 18 H 1.081476 2.430224 4.759922 1.800503 4.190522 19 H 2.710110 4.932176 6.010310 2.097130 2.729829 16 17 18 19 16 O 0.000000 17 O 2.617561 0.000000 18 H 3.080241 5.176817 0.000000 19 H 2.908695 3.742445 3.735159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5501023 0.7584628 0.6541409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8368597856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 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) = -0.104346766142E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126311 -0.000153399 -0.000302979 2 6 -0.000027461 0.000074059 -0.000030797 3 6 -0.000459592 0.000291439 0.000342607 4 6 -0.000704048 0.000275410 0.000410492 5 6 -0.000698872 0.000080897 0.000360641 6 6 -0.000217088 -0.000125932 -0.000057634 7 1 -0.000065692 0.000058322 0.000093461 8 1 0.000047662 -0.000021341 -0.000054025 9 1 0.000016305 0.000009260 -0.000011571 10 6 -0.000764341 0.000553186 0.000823169 11 6 -0.001055505 0.000489255 0.000690336 12 1 -0.000086456 0.000004510 0.000052648 13 1 -0.000009057 -0.000024316 -0.000015810 14 1 -0.000075578 0.000043946 0.000031523 15 16 0.001655034 -0.000817640 -0.001592488 16 8 0.002196886 -0.000367996 -0.000487080 17 8 0.000316195 -0.000459950 -0.000412712 18 1 -0.000128742 0.000035019 0.000110240 19 1 -0.000065961 0.000055271 0.000049979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196886 RMS 0.000547531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005574004 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.45362 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545859 -1.183207 -0.239297 2 6 0 -1.477655 -1.392199 0.555471 3 6 0 -0.574042 -0.300345 0.950982 4 6 0 -0.876357 1.053855 0.423581 5 6 0 -2.049625 1.191574 -0.452711 6 6 0 -2.838589 0.144429 -0.763075 7 1 0 0.725346 -1.544228 2.106610 8 1 0 -3.219081 -1.992022 -0.521872 9 1 0 -1.241473 -2.383539 0.942373 10 6 0 0.493227 -0.556110 1.735938 11 6 0 -0.104716 2.124830 0.686726 12 1 0 -2.248500 2.190341 -0.842910 13 1 0 -3.706850 0.247801 -1.411184 14 1 0 0.776325 2.099190 1.314418 15 16 0 2.109038 -0.302293 -0.373901 16 8 0 1.966876 1.100145 -0.510372 17 8 0 1.808249 -1.429985 -1.168246 18 1 0 -0.289531 3.104669 0.268183 19 1 0 1.137176 0.209435 2.145426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466631 1.471425 0.000000 4 C 2.868987 2.522327 1.484387 0.000000 5 C 2.435441 2.831865 2.524583 1.470854 0.000000 6 C 1.456932 2.439658 2.874716 2.466893 1.347331 7 H 4.041583 2.698585 2.138020 3.485409 4.662102 8 H 1.089614 2.133780 3.468039 3.957221 3.392298 9 H 2.130390 1.090060 2.187517 3.495444 3.921836 10 C 3.678429 2.444774 1.349308 2.487977 3.782945 11 C 4.214238 3.777788 2.484265 1.345980 2.439663 12 H 3.440000 3.922278 3.496481 2.185950 1.090571 13 H 2.183805 3.395091 3.961664 3.468109 2.134426 14 H 4.921896 4.224479 2.777291 2.148877 3.454345 15 S 4.739429 3.862123 2.992363 3.374566 4.419539 16 O 5.064776 4.383218 3.248569 2.993057 4.017956 17 O 4.458934 3.710767 3.382679 3.988794 4.718872 18 H 4.871799 4.660043 3.484435 2.138774 2.697694 19 H 4.603379 3.454060 2.148218 2.780668 4.227365 6 7 8 9 10 6 C 0.000000 7 H 4.877324 0.000000 8 H 2.183432 4.761085 0.000000 9 H 3.442376 2.434803 2.491632 0.000000 10 C 4.223366 1.080581 4.576109 2.641671 0.000000 11 C 3.673959 4.020828 5.301740 4.656496 2.940377 12 H 2.130806 5.611634 4.305491 5.012157 4.659455 13 H 1.088398 5.935538 2.458781 4.305957 5.309548 14 H 4.604853 3.728896 6.006100 4.929988 2.703413 15 S 4.982974 3.099991 5.591594 4.158135 2.669586 16 O 4.906093 3.922079 6.037862 4.953790 3.156063 17 O 4.923011 3.451146 5.099777 3.829462 3.305635 18 H 4.040323 5.101180 5.931501 5.610807 4.020985 19 H 4.926491 1.801789 5.562181 3.718712 1.080931 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571634 2.494631 0.000000 14 H 1.082075 3.716441 5.563758 0.000000 15 S 3.452037 5.041957 5.933221 3.223921 0.000000 16 O 2.602790 4.366750 5.807679 2.396949 1.416215 17 O 4.442641 5.447001 5.769775 4.436616 1.411789 18 H 1.081398 2.430655 4.760257 1.800457 4.215779 19 H 2.709029 4.931222 6.009621 2.095701 2.748343 16 17 18 19 16 O 0.000000 17 O 2.619069 0.000000 18 H 3.116992 5.198760 0.000000 19 H 2.921478 3.757453 3.733888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5437284 0.7540694 0.6509671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4423697387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106963655563E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119419 -0.000139105 -0.000278401 2 6 -0.000013222 0.000072857 -0.000040720 3 6 -0.000422700 0.000274869 0.000301846 4 6 -0.000659575 0.000255488 0.000371247 5 6 -0.000671829 0.000074413 0.000347980 6 6 -0.000220351 -0.000112911 -0.000030138 7 1 -0.000055104 0.000053238 0.000077950 8 1 0.000045830 -0.000018500 -0.000049432 9 1 0.000017344 0.000009476 -0.000012666 10 6 -0.000670498 0.000515371 0.000700429 11 6 -0.000953567 0.000441825 0.000584544 12 1 -0.000083348 0.000002934 0.000051754 13 1 -0.000011392 -0.000022124 -0.000010866 14 1 -0.000070005 0.000041631 0.000028862 15 16 0.001522811 -0.000780064 -0.001363806 16 8 0.002013963 -0.000361186 -0.000410676 17 8 0.000287024 -0.000391753 -0.000405399 18 1 -0.000114056 0.000031110 0.000091392 19 1 -0.000060746 0.000052430 0.000046100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013963 RMS 0.000495644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005553885 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.71929 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544325 -1.185043 -0.242743 2 6 0 -1.477810 -1.391368 0.554816 3 6 0 -0.579075 -0.296874 0.954824 4 6 0 -0.884513 1.057365 0.428227 5 6 0 -2.058171 1.192683 -0.448248 6 6 0 -2.841658 0.142952 -0.763388 7 1 0 0.717840 -1.536512 2.117509 8 1 0 -3.213108 -1.995989 -0.529645 9 1 0 -1.238754 -2.382571 0.940334 10 6 0 0.484815 -0.549568 1.744533 11 6 0 -0.116843 2.130181 0.693892 12 1 0 -2.261219 2.191856 -0.835226 13 1 0 -3.709228 0.244372 -1.412765 14 1 0 0.766876 2.104574 1.317747 15 16 0 2.116234 -0.306129 -0.380094 16 8 0 1.985853 1.096824 -0.514066 17 8 0 1.810944 -1.433555 -1.172186 18 1 0 -0.306593 3.111160 0.280440 19 1 0 1.128814 0.217445 2.150967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466823 1.471613 0.000000 4 C 2.869420 2.522761 1.484777 0.000000 5 C 2.435602 2.832009 2.524899 1.471051 0.000000 6 C 1.457069 2.439649 2.874889 2.467086 1.347256 7 H 4.041787 2.698880 2.137879 3.485600 4.662387 8 H 1.089594 2.133749 3.468251 3.957631 3.392363 9 H 2.130319 1.090071 2.187582 3.495841 3.921995 10 C 3.678150 2.444575 1.348835 2.487962 3.782923 11 C 4.214341 3.777947 2.484420 1.345671 2.439702 12 H 3.440150 3.922428 3.496808 2.186024 1.090563 13 H 2.183845 3.395033 3.961854 3.468317 2.134380 14 H 4.921459 4.224013 2.776734 2.148250 3.454154 15 S 4.744699 3.868973 3.007787 3.393668 4.435847 16 O 5.079670 4.396654 3.267857 3.021337 4.045696 17 O 4.460268 3.714864 3.395351 4.003935 4.731940 18 H 4.872220 4.660450 3.484787 2.138669 2.698068 19 H 4.603126 3.454050 2.147596 2.779710 4.226569 6 7 8 9 10 6 C 0.000000 7 H 4.877520 0.000000 8 H 2.183501 4.761397 0.000000 9 H 3.442418 2.435122 2.491658 0.000000 10 C 4.223112 1.080495 4.575877 2.641463 0.000000 11 C 3.673876 4.020948 5.301809 4.656646 2.940560 12 H 2.130745 5.611966 4.305521 5.012328 4.659535 13 H 1.088418 5.935766 2.458709 4.305943 5.309319 14 H 4.604412 3.728207 6.005643 4.929448 2.702993 15 S 4.992924 3.115665 5.592842 4.160659 2.689764 16 O 4.927160 3.932874 6.049374 4.961810 3.172537 17 O 4.929422 3.468078 5.096105 3.829364 3.323748 18 H 4.040593 5.101484 5.931866 5.611191 4.021296 19 H 4.925816 1.801772 5.562127 3.719017 1.080848 11 12 13 14 15 11 C 0.000000 12 H 2.634456 0.000000 13 H 4.571599 2.494589 0.000000 14 H 1.082040 3.716487 5.563413 0.000000 15 S 3.475009 5.060550 5.941841 3.242672 0.000000 16 O 2.635967 4.397711 5.828232 2.420125 1.415353 17 O 4.460810 5.462569 5.774566 4.450641 1.411277 18 H 1.081326 2.431131 4.760604 1.800433 4.240785 19 H 2.708005 4.930312 6.008957 2.094400 2.766839 16 17 18 19 16 O 0.000000 17 O 2.620407 0.000000 18 H 3.153427 5.220012 0.000000 19 H 2.934319 3.772857 3.732674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377281 0.7496718 0.6477297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0525069325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109333976351E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 0.000109742 -0.000124670 -0.000252237 2 6 0.000001209 0.000070506 -0.000051710 3 6 -0.000384717 0.000257383 0.000261058 4 6 -0.000614117 0.000236401 0.000331905 5 6 -0.000641737 0.000067684 0.000331909 6 6 -0.000223538 -0.000100842 -0.000003946 7 1 -0.000046043 0.000048529 0.000064672 8 1 0.000043355 -0.000015711 -0.000044564 9 1 0.000018408 0.000009641 -0.000014046 10 6 -0.000587523 0.000478080 0.000593598 11 6 -0.000863261 0.000400777 0.000493134 12 1 -0.000079665 0.000001270 0.000050137 13 1 -0.000013638 -0.000020101 -0.000006198 14 1 -0.000064771 0.000039420 0.000025802 15 16 0.001398155 -0.000740575 -0.001161046 16 8 0.001845380 -0.000353317 -0.000342299 17 8 0.000260265 -0.000331509 -0.000394265 18 1 -0.000101673 0.000027709 0.000075931 19 1 -0.000055831 0.000049327 0.000042164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845380 RMS 0.000448616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005664158 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.98497 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542790 -1.186865 -0.246164 2 6 0 -1.477768 -1.390487 0.553937 3 6 0 -0.584112 -0.293279 0.958463 4 6 0 -0.892882 1.060932 0.432787 5 6 0 -2.067133 1.193818 -0.443559 6 6 0 -2.845099 0.141481 -0.763374 7 1 0 0.710916 -1.528722 2.127482 8 1 0 -3.207011 -1.999992 -0.537389 9 1 0 -1.235576 -2.381564 0.937847 10 6 0 0.476702 -0.542880 1.752572 11 6 0 -0.128961 2.135565 0.700559 12 1 0 -2.274613 2.193390 -0.827120 13 1 0 -3.712192 0.240943 -1.413722 14 1 0 0.757167 2.110255 1.320950 15 16 0 2.123521 -0.310165 -0.385897 16 8 0 2.005041 1.093295 -0.517444 17 8 0 1.813641 -1.436887 -1.176394 18 1 0 -0.323438 3.117475 0.291714 19 1 0 1.120288 0.225678 2.156548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869802 2.523137 1.485113 0.000000 5 C 2.435748 2.832134 2.525169 1.471227 0.000000 6 C 1.457189 2.439636 2.875030 2.467254 1.347192 7 H 4.041987 2.699165 2.137761 3.485752 4.662622 8 H 1.089577 2.133722 3.468434 3.957990 3.392426 9 H 2.130257 1.090082 2.187639 3.496184 3.922133 10 C 3.677906 2.444405 1.348420 2.487931 3.782884 11 C 4.214427 3.778070 2.484544 1.345404 2.439755 12 H 3.440284 3.922556 3.497087 2.186094 1.090555 13 H 2.183880 3.394981 3.962012 3.468500 2.134340 14 H 4.921033 4.223558 2.776222 2.147691 3.453987 15 S 4.750009 3.875522 3.023057 3.413040 4.452738 16 O 5.094653 4.409874 3.287036 3.049908 4.074084 17 O 4.461651 3.718814 3.408031 4.019183 4.745321 18 H 4.872595 4.660790 3.485076 2.138584 2.698436 19 H 4.602873 3.454019 2.147022 2.778822 4.225815 6 7 8 9 10 6 C 0.000000 7 H 4.877691 0.000000 8 H 2.183565 4.761699 0.000000 9 H 3.442451 2.435447 2.491680 0.000000 10 C 4.222877 1.080417 4.575679 2.641294 0.000000 11 C 3.673809 4.021008 5.301861 4.656754 2.940684 12 H 2.130692 5.612234 4.305550 5.012475 4.659583 13 H 1.088437 5.935969 2.458650 4.305931 5.309108 14 H 4.603999 3.727572 6.005187 4.928918 2.702607 15 S 5.003365 3.130082 5.594018 4.162515 2.709100 16 O 4.948766 3.942762 6.060883 4.969317 3.188395 17 O 4.936162 3.484255 5.092383 3.828858 3.341481 18 H 4.040857 5.101675 5.932190 5.611499 4.021508 19 H 4.925173 1.801763 5.562052 3.719279 1.080778 11 12 13 14 15 11 C 0.000000 12 H 2.634572 0.000000 13 H 4.571578 2.494551 0.000000 14 H 1.082012 3.716559 5.563087 0.000000 15 S 3.497951 5.079966 5.951109 3.261700 0.000000 16 O 2.669049 4.429621 5.849493 2.443581 1.414583 17 O 4.478735 5.478569 5.779816 4.464872 1.410819 18 H 1.081261 2.431626 4.760946 1.800425 4.265617 19 H 2.707064 4.929454 6.008322 2.093254 2.785253 16 17 18 19 16 O 0.000000 17 O 2.621578 0.000000 18 H 3.189648 5.240674 0.000000 19 H 2.947165 3.788583 3.731548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321159 0.7452777 0.6444321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6678184500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111481945581E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098240 -0.000110548 -0.000225893 2 6 0.000015053 0.000067434 -0.000062764 3 6 -0.000347143 0.000239627 0.000221708 4 6 -0.000569031 0.000218290 0.000293724 5 6 -0.000609786 0.000061049 0.000313818 6 6 -0.000226340 -0.000090007 0.000020211 7 1 -0.000038354 0.000044269 0.000053399 8 1 0.000040439 -0.000013076 -0.000039697 9 1 0.000019383 0.000009830 -0.000015547 10 6 -0.000514622 0.000442299 0.000501110 11 6 -0.000782960 0.000364635 0.000414664 12 1 -0.000075602 -0.000000376 0.000048042 13 1 -0.000015705 -0.000018278 -0.000001898 14 1 -0.000059869 0.000037242 0.000022590 15 16 0.001281702 -0.000699713 -0.000984226 16 8 0.001690835 -0.000344365 -0.000281087 17 8 0.000236161 -0.000279100 -0.000379718 18 1 -0.000091125 0.000024686 0.000063304 19 1 -0.000051276 0.000046103 0.000038260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690835 RMS 0.000406283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005883601 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 4.25064 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541286 -1.188661 -0.249517 2 6 0 -1.477510 -1.389562 0.552797 3 6 0 -0.589109 -0.289579 0.961846 4 6 0 -0.901423 1.064544 0.437218 5 6 0 -2.076485 1.194969 -0.438675 6 6 0 -2.848936 0.140022 -0.762997 7 1 0 0.704554 -1.520874 2.136562 8 1 0 -3.200866 -2.004001 -0.545010 9 1 0 -1.231899 -2.380530 0.934843 10 6 0 0.468885 -0.536064 1.760058 11 6 0 -0.141080 2.140987 0.706738 12 1 0 -2.288624 2.194919 -0.818659 13 1 0 -3.715793 0.237526 -1.413988 14 1 0 0.747241 2.116218 1.323966 15 16 0 2.130884 -0.314388 -0.391310 16 8 0 2.024424 1.089564 -0.520480 17 8 0 1.816342 -1.439982 -1.180843 18 1 0 -0.340138 3.123655 0.302096 19 1 0 1.111632 0.234113 2.162126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467133 1.471918 0.000000 4 C 2.870137 2.523464 1.485403 0.000000 5 C 2.435881 2.832241 2.525397 1.471384 0.000000 6 C 1.457295 2.439621 2.875145 2.467400 1.347137 7 H 4.042179 2.699436 2.137664 3.485874 4.662813 8 H 1.089560 2.133698 3.468593 3.958305 3.392485 9 H 2.130201 1.090092 2.187690 3.496481 3.922254 10 C 3.677691 2.444258 1.348054 2.487890 3.782832 11 C 4.214495 3.778164 2.484645 1.345174 2.439818 12 H 3.440404 3.922666 3.497325 2.186162 1.090546 13 H 2.183911 3.394932 3.962143 3.468659 2.134306 14 H 4.920619 4.223118 2.775756 2.147193 3.453844 15 S 4.755380 3.881733 3.038093 3.432608 4.470164 16 O 5.109740 4.422843 3.306037 3.078700 4.103080 17 O 4.463122 3.722568 3.420635 4.034479 4.758980 18 H 4.872925 4.661072 3.485315 2.138513 2.698791 19 H 4.602621 3.453971 2.146496 2.778005 4.225104 6 7 8 9 10 6 C 0.000000 7 H 4.877838 0.000000 8 H 2.183623 4.761989 0.000000 9 H 3.442478 2.435772 2.491700 0.000000 10 C 4.222658 1.080345 4.575506 2.641156 0.000000 11 C 3.673754 4.021034 5.301895 4.656826 2.940772 12 H 2.130645 5.612447 4.305578 5.012602 4.659604 13 H 1.088456 5.936146 2.458600 4.305920 5.308911 14 H 4.603614 3.727006 6.004734 4.928404 2.702270 15 S 5.014305 3.143272 5.595174 4.163644 2.727593 16 O 4.970924 3.951748 6.072430 4.976260 3.203626 17 O 4.943261 3.499685 5.088691 3.827862 3.358811 18 H 4.041108 5.101793 5.932471 5.611743 4.021656 19 H 4.924561 1.801761 5.561958 3.719505 1.080719 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571566 2.494517 0.000000 14 H 1.081989 3.716654 5.562783 0.000000 15 S 3.520851 5.100128 5.961049 3.280928 0.000000 16 O 2.702029 4.462410 5.871492 2.467224 1.413896 17 O 4.496421 5.494946 5.785577 4.479242 1.410412 18 H 1.081201 2.432127 4.761274 1.800428 4.290327 19 H 2.706217 4.928649 6.007714 2.092275 2.803527 16 17 18 19 16 O 0.000000 17 O 2.622591 0.000000 18 H 3.225726 5.260827 0.000000 19 H 2.959960 3.804557 3.730523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5269044 0.7408944 0.6410780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2888373216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113430217921E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085835 -0.000097075 -0.000200466 2 6 0.000027603 0.000063997 -0.000073042 3 6 -0.000311136 0.000222092 0.000184902 4 6 -0.000525326 0.000201191 0.000257661 5 6 -0.000577004 0.000054754 0.000294941 6 6 -0.000228358 -0.000080523 0.000041762 7 1 -0.000031857 0.000040458 0.000043868 8 1 0.000037271 -0.000010655 -0.000035033 9 1 0.000020168 0.000010100 -0.000017031 10 6 -0.000450786 0.000408467 0.000421314 11 6 -0.000711050 0.000332312 0.000347377 12 1 -0.000071333 -0.000001934 0.000045694 13 1 -0.000017504 -0.000016668 0.000001968 14 1 -0.000055263 0.000035066 0.000019356 15 16 0.001173746 -0.000657983 -0.000831928 16 8 0.001549395 -0.000334443 -0.000226371 17 8 0.000214717 -0.000233950 -0.000362393 18 1 -0.000082021 0.000021955 0.000052974 19 1 -0.000047098 0.000042841 0.000034449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549395 RMS 0.000368312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006203540 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 4.51631 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539846 -1.190420 -0.252771 2 6 0 -1.477024 -1.388601 0.551370 3 6 0 -0.594031 -0.285790 0.964934 4 6 0 -0.910101 1.068191 0.441482 5 6 0 -2.086203 1.196126 -0.433620 6 6 0 -2.853188 0.138583 -0.762233 7 1 0 0.698733 -1.512977 2.144779 8 1 0 -3.194740 -2.007990 -0.552439 9 1 0 -1.227698 -2.379476 0.931273 10 6 0 0.461364 -0.529139 1.766995 11 6 0 -0.153196 2.146447 0.712432 12 1 0 -2.303202 2.196426 -0.809895 13 1 0 -3.720066 0.234130 -1.413513 14 1 0 0.737148 2.122437 1.326736 15 16 0 2.138309 -0.318780 -0.396338 16 8 0 2.043985 1.085639 -0.523145 17 8 0 1.819047 -1.442849 -1.185504 18 1 0 -0.356737 3.129724 0.311666 19 1 0 1.102875 0.242729 2.167659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870432 2.523748 1.485655 0.000000 5 C 2.436001 2.832335 2.525591 1.471525 0.000000 6 C 1.457389 2.439604 2.875237 2.467527 1.347090 7 H 4.042361 2.699693 2.137583 3.485972 4.662966 8 H 1.089545 2.133678 3.468729 3.958578 3.392541 9 H 2.130152 1.090103 2.187736 3.496738 3.922359 10 C 3.677500 2.444129 1.347731 2.487844 3.782769 11 C 4.214546 3.778230 2.484727 1.344974 2.439890 12 H 3.440511 3.922758 3.497525 2.186227 1.090537 13 H 2.183938 3.394888 3.962251 3.468800 2.134277 14 H 4.920219 4.222693 2.775337 2.146751 3.453725 15 S 4.760830 3.887583 3.052840 3.452309 4.488077 16 O 5.124944 4.435533 3.324805 3.107642 4.132636 17 O 4.464713 3.726092 3.433091 4.049773 4.772893 18 H 4.873212 4.661305 3.485514 2.138453 2.699130 19 H 4.602370 3.453912 2.146012 2.777256 4.224434 6 7 8 9 10 6 C 0.000000 7 H 4.877962 0.000000 8 H 2.183677 4.762264 0.000000 9 H 3.442499 2.436094 2.491717 0.000000 10 C 4.222452 1.080279 4.575354 2.641043 0.000000 11 C 3.673705 4.021043 5.301908 4.656869 2.940841 12 H 2.130605 5.612610 4.305605 5.012710 4.659602 13 H 1.088473 5.936297 2.458560 4.305910 5.308726 14 H 4.603258 3.726514 6.004287 4.927904 2.701988 15 S 5.025744 3.155276 5.596356 4.164015 2.745251 16 O 4.993634 3.959840 6.084048 4.982596 3.218220 17 O 4.950744 3.514372 5.085098 3.826313 3.375710 18 H 4.041343 5.101862 5.932709 5.611931 4.021760 19 H 4.923977 1.801765 5.561849 3.719702 1.080670 11 12 13 14 15 11 C 0.000000 12 H 2.634863 0.000000 13 H 4.571560 2.494487 0.000000 14 H 1.081970 3.716772 5.562503 0.000000 15 S 3.543686 5.120967 5.971676 3.300269 0.000000 16 O 2.734881 4.496010 5.894244 2.490951 1.413283 17 O 4.513862 5.511655 5.791893 4.493676 1.410050 18 H 1.081146 2.432626 4.761585 1.800439 4.314940 19 H 2.705465 4.927892 6.007132 2.091461 2.821612 16 17 18 19 16 O 0.000000 17 O 2.623465 0.000000 18 H 3.261696 5.280529 0.000000 19 H 2.972644 3.820704 3.729600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221036 0.7365282 0.6376718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9160651404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115199418002E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073315 -0.000084473 -0.000176703 2 6 0.000038319 0.000060456 -0.000081964 3 6 -0.000277474 0.000205114 0.000151383 4 6 -0.000483670 0.000185116 0.000224338 5 6 -0.000544227 0.000048938 0.000276238 6 6 -0.000229245 -0.000072366 0.000060387 7 1 -0.000026383 0.000037059 0.000035824 8 1 0.000034025 -0.000008470 -0.000030717 9 1 0.000020685 0.000010483 -0.000018384 10 6 -0.000394973 0.000376682 0.000352619 11 6 -0.000646102 0.000303015 0.000289494 12 1 -0.000066997 -0.000003369 0.000043279 13 1 -0.000018958 -0.000015272 0.000005362 14 1 -0.000050902 0.000032874 0.000016136 15 16 0.001074309 -0.000615888 -0.000701895 16 8 0.001419793 -0.000323718 -0.000177615 17 8 0.000195800 -0.000195228 -0.000343022 18 1 -0.000074038 0.000019459 0.000044465 19 1 -0.000043277 0.000039588 0.000030775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419793 RMS 0.000334288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006615608 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 4.78199 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538493 -1.192135 -0.255902 2 6 0 -1.476307 -1.387606 0.549640 3 6 0 -0.598852 -0.281930 0.967698 4 6 0 -0.918886 1.071865 0.445553 5 6 0 -2.096266 1.197283 -0.428409 6 6 0 -2.857865 0.137166 -0.761065 7 1 0 0.693433 -1.505043 2.152167 8 1 0 -3.188686 -2.011937 -0.559629 9 1 0 -1.222967 -2.378405 0.927108 10 6 0 0.454134 -0.522123 1.773386 11 6 0 -0.165296 2.151938 0.717642 12 1 0 -2.318303 2.197898 -0.800860 13 1 0 -3.725035 0.230761 -1.412268 14 1 0 0.726947 2.128876 1.329193 15 16 0 2.145785 -0.323322 -0.400996 16 8 0 2.063700 1.081528 -0.525415 17 8 0 1.821763 -1.445495 -1.190346 18 1 0 -0.373257 3.135698 0.320482 19 1 0 1.094050 0.251502 2.173104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467363 1.472148 0.000000 4 C 2.870691 2.523996 1.485873 0.000000 5 C 2.436112 2.832416 2.525754 1.471653 0.000000 6 C 1.457473 2.439587 2.875309 2.467636 1.347049 7 H 4.042531 2.699936 2.137516 3.486052 4.663084 8 H 1.089530 2.133661 3.468846 3.958816 3.392594 9 H 2.130108 1.090112 2.187779 3.496960 3.922451 10 C 3.677329 2.444016 1.347444 2.487794 3.782697 11 C 4.214579 3.778273 2.484796 1.344799 2.439967 12 H 3.440608 3.922837 3.497692 2.186290 1.090528 13 H 2.183964 3.394846 3.962337 3.468923 2.134252 14 H 4.919832 4.222283 2.774961 2.146359 3.453630 15 S 4.766377 3.893065 3.067257 3.472088 4.506438 16 O 5.140269 4.447923 3.343290 3.136668 4.162706 17 O 4.466454 3.729365 3.445346 4.065024 4.787042 18 H 4.873459 4.661493 3.485679 2.138401 2.699454 19 H 4.602122 3.453845 2.145570 2.776569 4.223800 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762523 0.000000 9 H 3.442516 2.436415 2.491734 0.000000 10 C 4.222255 1.080218 4.575220 2.640954 0.000000 11 C 3.673663 4.021043 5.301901 4.656882 2.940899 12 H 2.130569 5.612726 4.305632 5.012802 4.659577 13 H 1.088490 5.936419 2.458528 4.305900 5.308548 14 H 4.602930 3.726094 6.003846 4.927415 2.701764 15 S 5.037679 3.166139 5.597603 4.163618 2.762090 16 O 5.016887 3.967043 6.095757 4.988301 3.232164 17 O 4.958630 3.528324 5.081659 3.824175 3.392157 18 H 4.041561 5.101899 5.932907 5.612070 4.021835 19 H 4.923418 1.801772 5.561728 3.719877 1.080630 11 12 13 14 15 11 C 0.000000 12 H 2.635033 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081954 3.716912 5.562247 0.000000 15 S 3.566421 5.142423 5.982993 3.319628 0.000000 16 O 2.767560 4.530353 5.917751 2.514640 1.412736 17 O 4.531042 5.528666 5.798798 4.508084 1.409728 18 H 1.081096 2.433122 4.761880 1.800455 4.339461 19 H 2.704807 4.927177 6.006572 2.090809 2.839465 16 17 18 19 16 O 0.000000 17 O 2.624216 0.000000 18 H 3.297562 5.299815 0.000000 19 H 2.985158 3.836946 3.728778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177208 0.7321841 0.6342186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5499566298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116807947700E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061268 -0.000072841 -0.000155049 2 6 0.000046892 0.000056991 -0.000089191 3 6 -0.000246633 0.000188876 0.000121517 4 6 -0.000444451 0.000170019 0.000194075 5 6 -0.000512075 0.000043657 0.000258383 6 6 -0.000228759 -0.000065426 0.000075991 7 1 -0.000021780 0.000034021 0.000029043 8 1 0.000030830 -0.000006516 -0.000026821 9 1 0.000020886 0.000010987 -0.000019539 10 6 -0.000346189 0.000346882 0.000293585 11 6 -0.000586877 0.000276171 0.000239346 12 1 -0.000062701 -0.000004678 0.000040935 13 1 -0.000020022 -0.000014072 0.000008281 14 1 -0.000046749 0.000030667 0.000012947 15 16 0.000983213 -0.000573905 -0.000591490 16 8 0.001300670 -0.000312348 -0.000134344 17 8 0.000179193 -0.000162028 -0.000322338 18 1 -0.000066933 0.000017158 0.000037388 19 1 -0.000039784 0.000036383 0.000027282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300670 RMS 0.000303766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007133862 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.04766 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537249 -1.193800 -0.258899 2 6 0 -1.475364 -1.386580 0.547602 3 6 0 -0.603557 -0.278011 0.970121 4 6 0 -0.927751 1.075556 0.449413 5 6 0 -2.106657 1.198434 -0.423047 6 6 0 -2.862972 0.135775 -0.759483 7 1 0 0.688628 -1.497083 2.158757 8 1 0 -3.182745 -2.015828 -0.566555 9 1 0 -1.217717 -2.377314 0.922340 10 6 0 0.447190 -0.515032 1.779239 11 6 0 -0.177358 2.157447 0.722356 12 1 0 -2.333895 2.199326 -0.791566 13 1 0 -3.730709 0.227424 -1.410235 14 1 0 0.716707 2.135496 1.331260 15 16 0 2.153305 -0.327995 -0.405299 16 8 0 2.083540 1.077245 -0.527263 17 8 0 1.824494 -1.447927 -1.195339 18 1 0 -0.389700 3.141582 0.328584 19 1 0 1.085184 0.260408 2.178423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467453 1.472242 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436213 2.832488 2.525889 1.471769 0.000000 6 C 1.457549 2.439568 2.875362 2.467731 1.347013 7 H 4.042688 2.700166 2.137460 3.486117 4.663169 8 H 1.089517 2.133647 3.468947 3.959020 3.392644 9 H 2.130070 1.090122 2.187819 3.497149 3.922532 10 C 3.677173 2.443918 1.347189 2.487744 3.782613 11 C 4.214594 3.778291 2.484851 1.344647 2.440051 12 H 3.440696 3.922903 3.497830 2.186351 1.090518 13 H 2.183987 3.394807 3.962403 3.469033 2.134232 14 H 4.919455 4.221885 2.774623 2.146012 3.453558 15 S 4.772038 3.898187 3.081325 3.491904 4.525215 16 O 5.155710 4.459996 3.361452 3.165718 4.193244 17 O 4.468367 3.732381 3.457362 4.080199 4.801417 18 H 4.873667 4.661640 3.485817 2.138355 2.699762 19 H 4.601878 3.453774 2.145165 2.775941 4.223196 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762767 0.000000 9 H 3.442530 2.436737 2.491749 0.000000 10 C 4.222064 1.080163 4.575102 2.640887 0.000000 11 C 3.673626 4.021041 5.301873 4.656866 2.940953 12 H 2.130539 5.612798 4.305659 5.012880 4.659529 13 H 1.088506 5.936512 2.458503 4.305890 5.308372 14 H 4.602629 3.725744 6.003408 4.926933 2.701596 15 S 5.050105 3.175914 5.598948 4.162466 2.778132 16 O 5.040662 3.973367 6.107569 4.993358 3.245448 17 O 4.966932 3.541548 5.078418 3.821436 3.408133 18 H 4.041762 5.101915 5.933064 5.612163 4.021891 19 H 4.922881 1.801782 5.561598 3.720037 1.080598 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571568 2.494441 0.000000 14 H 1.081942 3.717074 5.562018 0.000000 15 S 3.589013 5.164448 5.994998 3.338898 0.000000 16 O 2.800007 4.565376 5.941996 2.538156 1.412247 17 O 4.547931 5.545961 5.806312 4.522368 1.409442 18 H 1.081049 2.433614 4.762158 1.800474 4.363877 19 H 2.704237 4.926494 6.006028 2.090314 2.857047 16 17 18 19 16 O 0.000000 17 O 2.624866 0.000000 18 H 3.333298 5.318701 0.000000 19 H 2.997444 3.853213 3.728049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137614 0.7278661 0.6307232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1909104372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118271994709E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.90D-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 0.000050063 -0.000062205 -0.000135663 2 6 0.000053225 0.000053689 -0.000094645 3 6 -0.000218786 0.000173477 0.000095383 4 6 -0.000407823 0.000155846 0.000166916 5 6 -0.000480965 0.000038907 0.000241776 6 6 -0.000226806 -0.000059541 0.000088678 7 1 -0.000017921 0.000031290 0.000023325 8 1 0.000027780 -0.000004770 -0.000023366 9 1 0.000020760 0.000011605 -0.000020464 10 6 -0.000303562 0.000318942 0.000242973 11 6 -0.000532384 0.000251367 0.000195502 12 1 -0.000058507 -0.000005877 0.000038756 13 1 -0.000020686 -0.000013050 0.000010756 14 1 -0.000042777 0.000028451 0.000009792 15 16 0.000900086 -0.000532485 -0.000498024 16 8 0.001190739 -0.000300442 -0.000096100 17 8 0.000164663 -0.000133477 -0.000301001 18 1 -0.000060508 0.000015029 0.000031427 19 1 -0.000036589 0.000033245 0.000023980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190739 RMS 0.000276315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007775410 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.31334 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536127 -1.195411 -0.261757 2 6 0 -1.474209 -1.385522 0.545256 3 6 0 -0.608136 -0.274046 0.972197 4 6 0 -0.936676 1.079254 0.453049 5 6 0 -2.117365 1.199576 -0.417532 6 6 0 -2.868508 0.134411 -0.757485 7 1 0 0.684294 -1.489111 2.164581 8 1 0 -3.176948 -2.019649 -0.573207 9 1 0 -1.211970 -2.376201 0.916969 10 6 0 0.440522 -0.507886 1.784563 11 6 0 -0.189349 2.162957 0.726556 12 1 0 -2.349959 2.200709 -0.782006 13 1 0 -3.737086 0.224119 -1.407410 14 1 0 0.706505 2.142251 1.332849 15 16 0 2.160867 -0.332779 -0.409264 16 8 0 2.103471 1.072800 -0.528665 17 8 0 1.827250 -1.450151 -1.200455 18 1 0 -0.406051 3.147373 0.335991 19 1 0 1.076303 0.269419 2.183581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467530 1.472324 0.000000 4 C 2.871113 2.524394 1.486228 0.000000 5 C 2.436307 2.832551 2.526001 1.471875 0.000000 6 C 1.457617 2.439550 2.875399 2.467813 1.346983 7 H 4.042832 2.700385 2.137414 3.486170 4.663221 8 H 1.089505 2.133634 3.469033 3.959194 3.392692 9 H 2.130036 1.090130 2.187857 3.497310 3.922603 10 C 3.677031 2.443833 1.346961 2.487693 3.782517 11 C 4.214590 3.778286 2.484896 1.344513 2.440140 12 H 3.440777 3.922960 3.497940 2.186411 1.090508 13 H 2.184008 3.394770 3.962452 3.469130 2.134215 14 H 4.919087 4.221493 2.774319 2.145706 3.453507 15 S 4.777828 3.902967 3.095038 3.511721 4.544386 16 O 5.171256 4.471739 3.379260 3.194730 4.224202 17 O 4.470470 3.735146 3.469113 4.095271 4.816015 18 H 4.873838 4.661748 3.485930 2.138313 2.700056 19 H 4.601636 3.453701 2.144794 2.775366 4.222617 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762997 0.000000 9 H 3.442541 2.437064 2.491765 0.000000 10 C 4.221876 1.080111 4.574996 2.640842 0.000000 11 C 3.673592 4.021041 5.301822 4.656820 2.941007 12 H 2.130513 5.612827 4.305685 5.012947 4.659458 13 H 1.088521 5.936571 2.458484 4.305882 5.308195 14 H 4.602352 3.725461 6.002972 4.926450 2.701485 15 S 5.063017 3.184658 5.600417 4.160588 2.793407 16 O 5.064930 3.978822 6.119481 4.997761 3.258066 17 O 4.975661 3.554059 5.075407 3.818103 3.423625 18 H 4.041946 5.101919 5.933180 5.612211 4.021936 19 H 4.922361 1.801793 5.561461 3.720189 1.080573 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081931 3.717257 5.561812 0.000000 15 S 3.611412 5.187007 6.007685 3.357960 0.000000 16 O 2.832146 4.601022 5.966956 2.561342 1.411808 17 O 4.564493 5.563537 5.814451 4.536414 1.409186 18 H 1.081007 2.434105 4.762421 1.800494 4.388158 19 H 2.703753 4.925835 6.005496 2.089975 2.874328 16 17 18 19 16 O 0.000000 17 O 2.625430 0.000000 18 H 3.368855 5.337183 0.000000 19 H 3.009447 3.869437 3.727409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5102290 0.7235767 0.6271908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8392682750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119605684690E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039884 -0.000052520 -0.000118526 2 6 0.000057395 0.000050582 -0.000098422 3 6 -0.000193912 0.000158926 0.000072824 4 6 -0.000373777 0.000142515 0.000142715 5 6 -0.000451127 0.000034657 0.000226606 6 6 -0.000223459 -0.000054540 0.000098735 7 1 -0.000014702 0.000028822 0.000018518 8 1 0.000024927 -0.000003206 -0.000020343 9 1 0.000020323 0.000012314 -0.000021152 10 6 -0.000266327 0.000292718 0.000199680 11 6 -0.000481846 0.000228299 0.000156789 12 1 -0.000054454 -0.000006994 0.000036786 13 1 -0.000020962 -0.000012183 0.000012830 14 1 -0.000038970 0.000026243 0.000006661 15 16 0.000824444 -0.000492017 -0.000418947 16 8 0.001088874 -0.000288094 -0.000062425 17 8 0.000151980 -0.000108776 -0.000279567 18 1 -0.000054627 0.000013055 0.000026337 19 1 -0.000033662 0.000030198 0.000020902 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088874 RMS 0.000251545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008556370 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.57901 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535141 -1.196965 -0.264476 2 6 0 -1.472858 -1.384434 0.542606 3 6 0 -0.612589 -0.270048 0.973924 4 6 0 -0.945641 1.082950 0.456455 5 6 0 -2.128382 1.200708 -0.411852 6 6 0 -2.874473 0.133074 -0.755068 7 1 0 0.680400 -1.481138 2.169673 8 1 0 -3.171316 -2.023391 -0.579590 9 1 0 -1.205756 -2.375060 0.911006 10 6 0 0.434120 -0.500704 1.789371 11 6 0 -0.201232 2.168450 0.730213 12 1 0 -2.366480 2.202046 -0.772157 13 1 0 -3.744165 0.220851 -1.403790 14 1 0 0.696430 2.149094 1.333858 15 16 0 2.168470 -0.337654 -0.412909 16 8 0 2.123458 1.068208 -0.529599 17 8 0 1.830039 -1.452171 -1.205674 18 1 0 -0.422281 3.153064 0.342705 19 1 0 1.067429 0.278508 2.188549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472397 0.000000 4 C 2.871282 2.524552 1.486372 0.000000 5 C 2.436393 2.832607 2.526090 1.471972 0.000000 6 C 1.457680 2.439531 2.875421 2.467883 1.346957 7 H 4.042962 2.700596 2.137375 3.486212 4.663243 8 H 1.089493 2.133624 3.469107 3.959340 3.392737 9 H 2.130007 1.090139 2.187895 3.497443 3.922667 10 C 3.676898 2.443760 1.346757 2.487642 3.782407 11 C 4.214565 3.778255 2.484931 1.344396 2.440235 12 H 3.440852 3.923009 3.498026 2.186469 1.090498 13 H 2.184027 3.394736 3.962483 3.469216 2.134201 14 H 4.918723 4.221103 2.774046 2.145436 3.453477 15 S 4.783764 3.907432 3.108402 3.531515 4.563935 16 O 5.186892 4.483142 3.396684 3.223646 4.255534 17 O 4.472781 3.737672 3.480587 4.110220 4.830840 18 H 4.873971 4.661819 3.486022 2.138274 2.700338 19 H 4.601398 3.453630 2.144454 2.774838 4.222055 6 7 8 9 10 6 C 0.000000 7 H 4.878208 0.000000 8 H 2.183861 4.763214 0.000000 9 H 3.442551 2.437401 2.491781 0.000000 10 C 4.221686 1.080063 4.574901 2.640820 0.000000 11 C 3.673559 4.021046 5.301746 4.656741 2.941066 12 H 2.130491 5.612815 4.305712 5.013005 4.659361 13 H 1.088535 5.936596 2.458471 4.305874 5.308011 14 H 4.602097 3.725242 6.002531 4.925961 2.701431 15 S 5.076410 3.192435 5.602036 4.158026 2.807952 16 O 5.089659 3.983422 6.131486 5.001511 3.270011 17 O 4.984825 3.565876 5.072654 3.814198 3.438629 18 H 4.042114 5.101916 5.933254 5.612215 4.021975 19 H 4.921851 1.801805 5.561321 3.720337 1.080553 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571595 2.494415 0.000000 14 H 1.081923 3.717462 5.561629 0.000000 15 S 3.633562 5.210078 6.021048 3.376687 0.000000 16 O 2.863886 4.637238 5.992597 2.584027 1.411415 17 O 4.580678 5.581398 5.823229 4.550099 1.408956 18 H 1.080967 2.434597 4.762670 1.800515 4.412262 19 H 2.703354 4.925192 6.004969 2.089792 2.891286 16 17 18 19 16 O 0.000000 17 O 2.625925 0.000000 18 H 3.404163 5.355241 0.000000 19 H 3.021118 3.885559 3.726855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5071272 0.7193175 0.6236263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4953245017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120821328384E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030748 -0.000043708 -0.000103468 2 6 0.000059618 0.000047647 -0.000100740 3 6 -0.000171848 0.000145210 0.000053557 4 6 -0.000342197 0.000129969 0.000121183 5 6 -0.000422658 0.000030858 0.000212904 6 6 -0.000218883 -0.000050259 0.000106524 7 1 -0.000012029 0.000026576 0.000014483 8 1 0.000022292 -0.000001795 -0.000017719 9 1 0.000019611 0.000013088 -0.000021630 10 6 -0.000233847 0.000268081 0.000162763 11 6 -0.000434671 0.000206735 0.000122253 12 1 -0.000050550 -0.000008063 0.000035051 13 1 -0.000020894 -0.000011447 0.000014568 14 1 -0.000035340 0.000024056 0.000003564 15 16 0.000755694 -0.000452839 -0.000351992 16 8 0.000994170 -0.000275359 -0.000032856 17 8 0.000140951 -0.000087239 -0.000258447 18 1 -0.000049186 0.000011223 0.000021935 19 1 -0.000030980 0.000027263 0.000018066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994170 RMS 0.000229112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009502976 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 5.84469 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534302 -1.198460 -0.267061 2 6 0 -1.471330 -1.383315 0.539656 3 6 0 -0.616915 -0.266028 0.975305 4 6 0 -0.954630 1.086634 0.459622 5 6 0 -2.139707 1.201830 -0.405991 6 6 0 -2.880865 0.131767 -0.752228 7 1 0 0.676913 -1.473181 2.174067 8 1 0 -3.165869 -2.027045 -0.585716 9 1 0 -1.199111 -2.373888 0.904460 10 6 0 0.427968 -0.493503 1.793678 11 6 0 -0.212960 2.173902 0.733287 12 1 0 -2.383455 2.203338 -0.761987 13 1 0 -3.751940 0.217621 -1.399371 14 1 0 0.686575 2.155975 1.334171 15 16 0 2.176120 -0.342604 -0.416251 16 8 0 2.143461 1.063482 -0.530040 17 8 0 1.832874 -1.453986 -1.210975 18 1 0 -0.438350 3.158641 0.348709 19 1 0 1.058576 0.287645 2.193305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472462 0.000000 4 C 2.871426 2.524684 1.486498 0.000000 5 C 2.436473 2.832658 2.526160 1.472061 0.000000 6 C 1.457737 2.439514 2.875428 2.467941 1.346934 7 H 4.043077 2.700800 2.137343 3.486245 4.663232 8 H 1.089482 2.133616 3.469170 3.959458 3.392779 9 H 2.129982 1.090147 2.187931 3.497551 3.922724 10 C 3.676772 2.443700 1.346573 2.487592 3.782281 11 C 4.214516 3.778198 2.484957 1.344291 2.440334 12 H 3.440921 3.923051 3.498088 2.186527 1.090488 13 H 2.184046 3.394703 3.962498 3.469292 2.134190 14 H 4.918356 4.220708 2.773800 2.145199 3.453466 15 S 4.789866 3.911614 3.121431 3.551263 4.583856 16 O 5.202596 4.494194 3.413698 3.252405 4.287196 17 O 4.475320 3.739982 3.491780 4.125024 4.845901 18 H 4.874066 4.661852 3.486096 2.138237 2.700610 19 H 4.601161 3.453561 2.144143 2.774354 4.221503 6 7 8 9 10 6 C 0.000000 7 H 4.878201 0.000000 8 H 2.183901 4.763417 0.000000 9 H 3.442560 2.437753 2.491799 0.000000 10 C 4.221490 1.080018 4.574815 2.640822 0.000000 11 C 3.673525 4.021061 5.301641 4.656628 2.941133 12 H 2.130474 5.612759 4.305739 5.013054 4.659235 13 H 1.088548 5.936583 2.458463 4.305868 5.307814 14 H 4.601859 3.725089 6.002079 4.925456 2.701436 15 S 5.090285 3.199308 5.603830 4.154825 2.821806 16 O 5.114813 3.987181 6.143569 5.004606 3.281277 17 O 4.994436 3.577027 5.070185 3.809752 3.453147 18 H 4.042265 5.101913 5.933283 5.612173 4.022013 19 H 4.921348 1.801817 5.561177 3.720488 1.080537 11 12 13 14 15 11 C 0.000000 12 H 2.635861 0.000000 13 H 4.571613 2.494410 0.000000 14 H 1.081918 3.717689 5.561464 0.000000 15 S 3.655398 5.233648 6.035087 3.394940 0.000000 16 O 2.895125 4.673975 6.018885 2.606020 1.411060 17 O 4.596429 5.599557 5.832659 4.563287 1.408749 18 H 1.080931 2.435094 4.762905 1.800536 4.436139 19 H 2.703040 4.924552 6.004440 2.089773 2.907903 16 17 18 19 16 O 0.000000 17 O 2.626363 0.000000 18 H 3.439133 5.372839 0.000000 19 H 3.032410 3.901530 3.726384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044601 0.7150891 0.6200345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1593458784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 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) = -0.121929717164E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.25D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022595 -0.000035667 -0.000090277 2 6 0.000060159 0.000044851 -0.000101860 3 6 -0.000152340 0.000132263 0.000037200 4 6 -0.000312915 0.000118169 0.000101999 5 6 -0.000395562 0.000027480 0.000200616 6 6 -0.000213329 -0.000046590 0.000112456 7 1 -0.000009827 0.000024521 0.000011113 8 1 0.000019872 -0.000000514 -0.000015446 9 1 0.000018667 0.000013912 -0.000021933 10 6 -0.000205577 0.000244930 0.000131400 11 6 -0.000390446 0.000186492 0.000091148 12 1 -0.000046793 -0.000009108 0.000033553 13 1 -0.000020526 -0.000010826 0.000016039 14 1 -0.000031908 0.000021906 0.000000500 15 16 0.000693238 -0.000415187 -0.000295159 16 8 0.000905929 -0.000262287 -0.000006944 17 8 0.000131398 -0.000068320 -0.000237970 18 1 -0.000044110 0.000009524 0.000018081 19 1 -0.000028525 0.000024454 0.000015483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905929 RMS 0.000208736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010640075 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.11036 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533622 -1.199893 -0.269514 2 6 0 -1.469646 -1.382167 0.536411 3 6 0 -0.621118 -0.262000 0.976343 4 6 0 -0.963625 1.090295 0.462544 5 6 0 -2.151336 1.202941 -0.399928 6 6 0 -2.887686 0.130492 -0.748958 7 1 0 0.673795 -1.465254 2.177800 8 1 0 -3.160626 -2.030603 -0.591598 9 1 0 -1.192068 -2.372680 0.897337 10 6 0 0.422050 -0.486304 1.797500 11 6 0 -0.224480 2.179288 0.735728 12 1 0 -2.400881 2.204589 -0.751454 13 1 0 -3.760415 0.214437 -1.394141 14 1 0 0.677042 2.162839 1.333662 15 16 0 2.183820 -0.347609 -0.419302 16 8 0 2.163436 1.058637 -0.529963 17 8 0 1.835769 -1.455594 -1.216343 18 1 0 -0.454202 3.164086 0.353972 19 1 0 1.049756 0.296801 2.197834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871544 2.524793 1.486608 0.000000 5 C 2.436548 2.832705 2.526211 1.472143 0.000000 6 C 1.457790 2.439497 2.875420 2.467988 1.346915 7 H 4.043178 2.701000 2.137316 3.486271 4.663188 8 H 1.089472 2.133609 3.469221 3.959550 3.392817 9 H 2.129962 1.090154 2.187967 3.497632 3.922775 10 C 3.676650 2.443650 1.346406 2.487543 3.782137 11 C 4.214441 3.778111 2.484975 1.344199 2.440439 12 H 3.440987 3.923087 3.498128 2.186583 1.090478 13 H 2.184064 3.394672 3.962496 3.469357 2.134182 14 H 4.917978 4.220302 2.773579 2.144991 3.453472 15 S 4.796154 3.915548 3.134140 3.570943 4.604147 16 O 5.218348 4.504882 3.430274 3.280942 4.319143 17 O 4.478107 3.742099 3.502689 4.139664 4.861209 18 H 4.874120 4.661848 3.486154 2.138202 2.700874 19 H 4.600924 3.453497 2.143856 2.773909 4.220954 6 7 8 9 10 6 C 0.000000 7 H 4.878162 0.000000 8 H 2.183939 4.763609 0.000000 9 H 3.442569 2.438125 2.491819 0.000000 10 C 4.221283 1.079976 4.574736 2.640849 0.000000 11 C 3.673489 4.021090 5.301502 4.656475 2.941215 12 H 2.130461 5.612657 4.305766 5.013097 4.659078 13 H 1.088561 5.936527 2.458460 4.305863 5.307600 14 H 4.601633 3.725002 6.001606 4.924926 2.701505 15 S 5.104648 3.205347 5.605824 4.151033 2.835010 16 O 5.140355 3.990118 6.155716 5.007049 3.291862 17 O 5.004512 3.587545 5.068027 3.804798 3.467185 18 H 4.042399 5.101914 5.933265 5.612083 4.022057 19 H 4.920842 1.801829 5.561030 3.720645 1.080526 11 12 13 14 15 11 C 0.000000 12 H 2.636109 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.081915 3.717938 5.561314 0.000000 15 S 3.676848 5.257711 6.049805 3.412567 0.000000 16 O 2.925744 4.711184 6.045783 2.627114 1.410741 17 O 4.611678 5.618031 5.842764 4.575832 1.408562 18 H 1.080896 2.435602 4.763126 1.800556 4.459722 19 H 2.702812 4.923906 6.003900 2.089930 2.924170 16 17 18 19 16 O 0.000000 17 O 2.626755 0.000000 18 H 3.473656 5.389926 0.000000 19 H 3.043281 3.917309 3.725996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022341 0.7108917 0.6164202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8315985069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122940427660E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015301 -0.000028301 -0.000078695 2 6 0.000059305 0.000042149 -0.000102068 3 6 -0.000135116 0.000120032 0.000023358 4 6 -0.000285753 0.000107098 0.000084818 5 6 -0.000369793 0.000024490 0.000189664 6 6 -0.000207076 -0.000043443 0.000116933 7 1 -0.000008032 0.000022627 0.000008310 8 1 0.000017648 0.000000659 -0.000013476 9 1 0.000017536 0.000014773 -0.000022107 10 6 -0.000181042 0.000223168 0.000104869 11 6 -0.000348869 0.000167423 0.000062896 12 1 -0.000043168 -0.000010156 0.000032279 13 1 -0.000019900 -0.000010309 0.000017310 14 1 -0.000028707 0.000019801 -0.000002535 15 16 0.000636484 -0.000379241 -0.000246749 16 8 0.000823653 -0.000248938 0.000015730 17 8 0.000123169 -0.000051566 -0.000218360 18 1 -0.000039352 0.000007954 0.000014670 19 1 -0.000026290 0.000021782 0.000013156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823653 RMS 0.000190190 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012000795 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.37603 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533117 -1.201262 -0.271839 2 6 0 -1.467827 -1.380992 0.532871 3 6 0 -0.625202 -0.257976 0.977040 4 6 0 -0.972605 1.093921 0.465207 5 6 0 -2.163272 1.204041 -0.393640 6 6 0 -2.894941 0.129254 -0.745243 7 1 0 0.671006 -1.457377 2.180910 8 1 0 -3.155607 -2.034055 -0.597250 9 1 0 -1.184663 -2.371438 0.889637 10 6 0 0.416345 -0.479129 1.800856 11 6 0 -0.235733 2.184580 0.737472 12 1 0 -2.418759 2.205803 -0.740509 13 1 0 -3.769597 0.211306 -1.388077 14 1 0 0.667941 2.169632 1.332190 15 16 0 2.191580 -0.352651 -0.422073 16 8 0 2.183338 1.053692 -0.529339 17 8 0 1.838740 -1.456987 -1.221766 18 1 0 -0.469775 3.169380 0.358444 19 1 0 1.040973 0.305943 2.202127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467717 1.472571 0.000000 4 C 2.871637 2.524879 1.486703 0.000000 5 C 2.436617 2.832748 2.526245 1.472219 0.000000 6 C 1.457840 2.439482 2.875399 2.468025 1.346898 7 H 4.043264 2.701199 2.137293 3.486290 4.663109 8 H 1.089463 2.133604 3.469264 3.959614 3.392853 9 H 2.129946 1.090160 2.188003 3.497689 3.922821 10 C 3.676530 2.443613 1.346255 2.487494 3.781970 11 C 4.214334 3.777992 2.484987 1.344116 2.440548 12 H 3.441049 3.923119 3.498146 2.186640 1.090467 13 H 2.184082 3.394643 3.962476 3.469414 2.134177 14 H 4.917582 4.219875 2.773379 2.144809 3.453494 15 S 4.802653 3.919268 3.146544 3.590529 4.624806 16 O 5.234126 4.515195 3.446382 3.309187 4.351326 17 O 4.481171 3.744051 3.513316 4.154115 4.876778 18 H 4.874130 4.661804 3.486199 2.138169 2.701132 19 H 4.600685 3.453439 2.143591 2.773499 4.220399 6 7 8 9 10 6 C 0.000000 7 H 4.878089 0.000000 8 H 2.183976 4.763790 0.000000 9 H 3.442578 2.438525 2.491843 0.000000 10 C 4.221062 1.079936 4.574663 2.640905 0.000000 11 C 3.673445 4.021137 5.301323 4.656278 2.941316 12 H 2.130453 5.612506 4.305794 5.013134 4.658885 13 H 1.088573 5.936424 2.458462 4.305860 5.307363 14 H 4.601413 3.724987 6.001103 4.924359 2.701645 15 S 5.119508 3.210620 5.608049 4.146698 2.847607 16 O 5.166248 3.992250 6.167911 5.008836 3.301759 17 O 5.015074 3.597472 5.066214 3.799370 3.480755 18 H 4.042514 5.101925 5.933192 5.611942 4.022111 19 H 4.920328 1.801839 5.560880 3.720814 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.636377 0.000000 13 H 4.571648 2.494419 0.000000 14 H 1.081914 3.718213 5.561172 0.000000 15 S 3.697828 5.282264 6.065216 3.429406 0.000000 16 O 2.955609 4.748816 6.073260 2.647082 1.410451 17 O 4.626345 5.636838 5.853572 4.587574 1.408391 18 H 1.080865 2.436127 4.763335 1.800576 4.482936 19 H 2.702678 4.923242 6.003341 2.090282 2.940079 16 17 18 19 16 O 0.000000 17 O 2.627111 0.000000 18 H 3.507606 5.406438 0.000000 19 H 3.053691 3.932862 3.725694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004583 0.7067252 0.6127880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5123810817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123862106514E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008742 -0.000021520 -0.000068476 2 6 0.000057314 0.000039507 -0.000101636 3 6 -0.000119918 0.000108469 0.000011676 4 6 -0.000260532 0.000096778 0.000069335 5 6 -0.000345286 0.000021878 0.000179951 6 6 -0.000200396 -0.000040769 0.000120315 7 1 -0.000006592 0.000020873 0.000006001 8 1 0.000015601 0.000001731 -0.000011776 9 1 0.000016256 0.000015668 -0.000022197 10 6 -0.000159820 0.000202732 0.000082507 11 6 -0.000309740 0.000149380 0.000037027 12 1 -0.000039662 -0.000011222 0.000031222 13 1 -0.000019058 -0.000009887 0.000018452 14 1 -0.000025792 0.000017751 -0.000005538 15 16 0.000584888 -0.000345162 -0.000205361 16 8 0.000746991 -0.000235360 0.000035553 17 8 0.000116137 -0.000036607 -0.000199753 18 1 -0.000034879 0.000006510 0.000011624 19 1 -0.000024257 0.000019251 0.000011074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746991 RMS 0.000173298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013618661 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.64170 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532805 -1.202562 -0.274039 2 6 0 -1.465895 -1.379795 0.529034 3 6 0 -0.629172 -0.253974 0.977395 4 6 0 -0.981547 1.097496 0.467596 5 6 0 -2.175512 1.205130 -0.387099 6 6 0 -2.902640 0.128057 -0.741065 7 1 0 0.668502 -1.449570 2.183434 8 1 0 -3.150838 -2.037390 -0.602683 9 1 0 -1.176929 -2.370164 0.881352 10 6 0 0.410833 -0.472003 1.803763 11 6 0 -0.246648 2.189746 0.738447 12 1 0 -2.437088 2.206982 -0.729100 13 1 0 -3.779502 0.208240 -1.381143 14 1 0 0.659388 2.176293 1.329601 15 16 0 2.199404 -0.357710 -0.424568 16 8 0 2.203115 1.048666 -0.528136 17 8 0 1.841807 -1.458153 -1.227234 18 1 0 -0.484990 3.174493 0.362058 19 1 0 1.032228 0.315039 2.206179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472618 0.000000 4 C 2.871705 2.524943 1.486787 0.000000 5 C 2.436682 2.832789 2.526261 1.472290 0.000000 6 C 1.457888 2.439469 2.875363 2.468050 1.346883 7 H 4.043334 2.701398 2.137273 3.486303 4.662991 8 H 1.089454 2.133600 3.469296 3.959650 3.392885 9 H 2.129935 1.090165 2.188041 3.497719 3.922864 10 C 3.676408 2.443588 1.346117 2.487447 3.781776 11 C 4.214189 3.777835 2.484992 1.344041 2.440663 12 H 3.441109 3.923148 3.498141 2.186696 1.090456 13 H 2.184100 3.394615 3.962438 3.469461 2.134173 14 H 4.917156 4.219419 2.773199 2.144650 3.453531 15 S 4.809391 3.922809 3.158655 3.609991 4.645833 16 O 5.249908 4.525115 3.461985 3.337056 4.383691 17 O 4.484544 3.745865 3.523659 4.168348 4.892622 18 H 4.874092 4.661716 3.486232 2.138135 2.701387 19 H 4.600440 3.453388 2.143346 2.773121 4.219827 6 7 8 9 10 6 C 0.000000 7 H 4.877976 0.000000 8 H 2.184012 4.763962 0.000000 9 H 3.442590 2.438960 2.491870 0.000000 10 C 4.220820 1.079898 4.574594 2.640993 0.000000 11 C 3.673393 4.021207 5.301096 4.656031 2.941443 12 H 2.130449 5.612300 4.305823 5.013165 4.658649 13 H 1.088584 5.936268 2.458469 4.305861 5.307095 14 H 4.601193 3.725050 6.000555 4.923744 2.701866 15 S 5.134881 3.215198 5.610538 4.141862 2.859635 16 O 5.192456 3.993599 6.180138 5.009965 3.310961 17 O 5.026152 3.606851 5.064788 3.793503 3.493869 18 H 4.042609 5.101952 5.933059 5.611744 4.022182 19 H 4.919796 1.801848 5.560725 3.721001 1.080512 11 12 13 14 15 11 C 0.000000 12 H 2.636668 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.081917 3.718516 5.561035 0.000000 15 S 3.718240 5.307301 6.081336 3.445277 0.000000 16 O 2.984566 4.786812 6.101282 2.665675 1.410189 17 O 4.640335 5.655996 5.865122 4.598339 1.408234 18 H 1.080835 2.436676 4.763529 1.800596 4.505687 19 H 2.702644 4.922547 6.002751 2.090853 2.955626 16 17 18 19 16 O 0.000000 17 O 2.627437 0.000000 18 H 3.540833 5.422292 0.000000 19 H 3.063603 3.948158 3.725481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991455 0.7025899 0.6091434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2020619271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124702717951E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002800 -0.000015244 -0.000059395 2 6 0.000054404 0.000036886 -0.000100808 3 6 -0.000106478 0.000097526 0.000001799 4 6 -0.000237105 0.000087275 0.000055280 5 6 -0.000321974 0.000019644 0.000171417 6 6 -0.000193532 -0.000038541 0.000122908 7 1 -0.000005450 0.000019235 0.000004113 8 1 0.000013699 0.000002713 -0.000010296 9 1 0.000014860 0.000016600 -0.000022243 10 6 -0.000141550 0.000183566 0.000063748 11 6 -0.000272960 0.000132231 0.000013195 12 1 -0.000036252 -0.000012316 0.000030367 13 1 -0.000018020 -0.000009559 0.000019525 14 1 -0.000023219 0.000015753 -0.000008531 15 16 0.000537959 -0.000313057 -0.000169817 16 8 0.000675709 -0.000221615 0.000052875 17 8 0.000110197 -0.000023153 -0.000182246 18 1 -0.000030664 0.000005187 0.000008878 19 1 -0.000022426 0.000016869 0.000009230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675709 RMS 0.000157933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015544505 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.90736 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532707 -1.203789 -0.276109 2 6 0 -1.463870 -1.378582 0.524894 3 6 0 -0.633029 -0.250013 0.977405 4 6 0 -0.990423 1.101004 0.469690 5 6 0 -2.188053 1.206207 -0.380280 6 6 0 -2.910796 0.126909 -0.736397 7 1 0 0.666233 -1.441860 2.185410 8 1 0 -3.146354 -2.040593 -0.607902 9 1 0 -1.168900 -2.368862 0.872468 10 6 0 0.405490 -0.464955 1.806239 11 6 0 -0.257145 2.194747 0.738565 12 1 0 -2.455861 2.208131 -0.717175 13 1 0 -3.790150 0.205255 -1.373291 14 1 0 0.651510 2.182756 1.325729 15 16 0 2.207298 -0.362767 -0.426791 16 8 0 2.222711 1.043583 -0.526320 17 8 0 1.844989 -1.459078 -1.232738 18 1 0 -0.499755 3.179396 0.364734 19 1 0 1.023517 0.324047 2.209991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472661 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526259 1.472357 0.000000 6 C 1.457934 2.439458 2.875310 2.468064 1.346871 7 H 4.043387 2.701602 2.137255 3.486311 4.662829 8 H 1.089445 2.133598 3.469319 3.959656 3.392914 9 H 2.129929 1.090169 2.188079 3.497721 3.922903 10 C 3.676283 2.443576 1.345990 2.487401 3.781549 11 C 4.214000 3.777635 2.484992 1.343973 2.440785 12 H 3.441168 3.923174 3.498112 2.186753 1.090445 13 H 2.184119 3.394588 3.962380 3.469498 2.134172 14 H 4.916688 4.218922 2.773037 2.144513 3.453583 15 S 4.816397 3.926202 3.170479 3.629287 4.667222 16 O 5.265671 4.534624 3.477043 3.364455 4.416176 17 O 4.488266 3.747572 3.533714 4.182324 4.908753 18 H 4.874001 4.661581 3.486255 2.138103 2.701642 19 H 4.600186 3.453345 2.143119 2.772772 4.219229 6 7 8 9 10 6 C 0.000000 7 H 4.877820 0.000000 8 H 2.184047 4.764126 0.000000 9 H 3.442604 2.439439 2.491903 0.000000 10 C 4.220551 1.079862 4.574528 2.641116 0.000000 11 C 3.673327 4.021306 5.300812 4.655723 2.941603 12 H 2.130451 5.612032 4.305853 5.013192 4.658362 13 H 1.088594 5.936050 2.458481 4.305864 5.306787 14 H 4.600967 3.725200 5.999948 4.923065 2.702182 15 S 5.150779 3.219149 5.613331 4.136569 2.871129 16 O 5.218938 3.994187 6.192386 5.010430 3.319459 17 O 5.037777 3.615729 5.063801 3.787231 3.506539 18 H 4.042683 5.101999 5.932857 5.611481 4.022275 19 H 4.919236 1.801856 5.560564 3.721212 1.080508 11 12 13 14 15 11 C 0.000000 12 H 2.636989 0.000000 13 H 4.571667 2.494459 0.000000 14 H 1.081924 3.718852 5.560896 0.000000 15 S 3.737970 5.332813 6.098188 3.459985 0.000000 16 O 3.012441 4.825104 6.129816 2.682624 1.409951 17 O 4.653541 5.675520 5.877461 4.607939 1.408089 18 H 1.080806 2.437260 4.763711 1.800615 4.527866 19 H 2.702723 4.921803 6.002118 2.091676 2.970803 16 17 18 19 16 O 0.000000 17 O 2.627739 0.000000 18 H 3.573163 5.437387 0.000000 19 H 3.072978 3.963171 3.725366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983127 0.6984869 0.6054924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9011140896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469746353E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002619 -0.000009413 -0.000051252 2 6 0.000050750 0.000034282 -0.000099783 3 6 -0.000094612 0.000087188 -0.000006556 4 6 -0.000215340 0.000078680 0.000042448 5 6 -0.000299771 0.000017791 0.000163997 6 6 -0.000186706 -0.000036744 0.000124979 7 1 -0.000004564 0.000017694 0.000002585 8 1 0.000011926 0.000003602 -0.000009014 9 1 0.000013371 0.000017572 -0.000022283 10 6 -0.000125882 0.000165625 0.000048068 11 6 -0.000238463 0.000115818 -0.000008906 12 1 -0.000032930 -0.000013444 0.000029710 13 1 -0.000016802 -0.000009318 0.000020585 14 1 -0.000021060 0.000013802 -0.000011533 15 16 0.000495309 -0.000283007 -0.000139148 16 8 0.000609632 -0.000207763 0.000068016 17 8 0.000105239 -0.000010987 -0.000165900 18 1 -0.000026699 0.000003984 0.000006386 19 1 -0.000020777 0.000014636 0.000007601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609632 RMS 0.000143999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017838547 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.17302 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532851 -1.204938 -0.278047 2 6 0 -1.461777 -1.377362 0.520445 3 6 0 -0.636774 -0.246116 0.977063 4 6 0 -0.999197 1.104423 0.471462 5 6 0 -2.200889 1.207272 -0.373155 6 6 0 -2.919422 0.125819 -0.731207 7 1 0 0.664150 -1.434280 2.186876 8 1 0 -3.142195 -2.043649 -0.612910 9 1 0 -1.160612 -2.367541 0.862964 10 6 0 0.400295 -0.458018 1.808301 11 6 0 -0.267136 2.199543 0.737729 12 1 0 -2.475064 2.209252 -0.704680 13 1 0 -3.801569 0.202371 -1.364463 14 1 0 0.644440 2.188950 1.320396 15 16 0 2.215264 -0.367796 -0.428739 16 8 0 2.242058 1.038472 -0.523853 17 8 0 1.848308 -1.459741 -1.238267 18 1 0 -0.513963 3.184051 0.366373 19 1 0 1.014840 0.332924 2.213563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467741 1.472701 0.000000 4 C 2.871760 2.525002 1.486923 0.000000 5 C 2.436801 2.832868 2.526238 1.472419 0.000000 6 C 1.457979 2.439449 2.875240 2.468065 1.346861 7 H 4.043422 2.701814 2.137238 3.486314 4.662618 8 H 1.089436 2.133597 3.469333 3.959629 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676150 2.443579 1.345872 2.487356 3.781283 11 C 4.213757 3.777383 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498057 2.186810 1.090433 13 H 2.184139 3.394563 3.962298 3.469525 2.134173 14 H 4.916164 4.218371 2.772893 2.144395 3.453650 15 S 4.823703 3.929479 3.182013 3.648362 4.688959 16 O 5.281388 4.543699 3.491503 3.391273 4.448705 17 O 4.492382 3.749201 3.543474 4.195997 4.925177 18 H 4.873849 4.661392 3.486269 2.138070 2.701901 19 H 4.599918 3.453311 2.142907 2.772449 4.218590 6 7 8 9 10 6 C 0.000000 7 H 4.877613 0.000000 8 H 2.184082 4.764283 0.000000 9 H 3.442621 2.439975 2.491943 0.000000 10 C 4.220247 1.079827 4.574464 2.641282 0.000000 11 C 3.673244 4.021442 5.300459 4.655345 2.941806 12 H 2.130458 5.611692 4.305885 5.013215 4.658014 13 H 1.088603 5.935763 2.458498 4.305872 5.306430 14 H 4.600728 3.725449 5.999264 4.922303 2.702609 15 S 5.167218 3.222543 5.616473 4.130861 2.882117 16 O 5.245647 3.994039 6.204642 5.010225 3.327238 17 O 5.049985 3.624152 5.063312 3.780591 3.518773 18 H 4.042734 5.102074 5.932575 5.611143 4.022398 19 H 4.918636 1.801862 5.560394 3.721454 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637344 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.081936 3.719227 5.560751 0.000000 15 S 3.756885 5.358777 6.115795 3.473313 0.000000 16 O 3.039034 4.863606 6.158824 2.697635 1.409735 17 O 4.665835 5.695416 5.890640 4.616166 1.407955 18 H 1.080779 2.437889 4.763880 1.800634 4.549340 19 H 2.702928 4.920994 6.001425 2.092792 2.985596 16 17 18 19 16 O 0.000000 17 O 2.628021 0.000000 18 H 3.604395 5.451605 0.000000 19 H 3.081770 3.977869 3.725356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979805 0.6944190 0.6018425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6101560618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126170353250E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.05D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007579 -0.000003973 -0.000043876 2 6 0.000046470 0.000031661 -0.000098752 3 6 -0.000084107 0.000077450 -0.000013639 4 6 -0.000195117 0.000071129 0.000030653 5 6 -0.000278622 0.000016350 0.000157680 6 6 -0.000180085 -0.000035369 0.000126717 7 1 -0.000003892 0.000016235 0.000001365 8 1 0.000010254 0.000004398 -0.000007893 9 1 0.000011802 0.000018586 -0.000022337 10 6 -0.000112520 0.000148878 0.000035006 11 6 -0.000206253 0.000099972 -0.000029506 12 1 -0.000029673 -0.000014605 0.000029240 13 1 -0.000015401 -0.000009170 0.000021686 14 1 -0.000019390 0.000011884 -0.000014576 15 16 0.000456581 -0.000255080 -0.000112585 16 8 0.000548625 -0.000193900 0.000081269 17 8 0.000101191 0.000000098 -0.000150725 18 1 -0.000022978 0.000002897 0.000004105 19 1 -0.000019304 0.000012558 0.000006170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548625 RMS 0.000131429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020581821 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43867 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533266 -1.206001 -0.279841 2 6 0 -1.459641 -1.376145 0.515677 3 6 0 -0.640407 -0.242311 0.976363 4 6 0 -1.007827 1.107730 0.472882 5 6 0 -2.214001 1.208324 -0.365699 6 6 0 -2.928530 0.124798 -0.725461 7 1 0 0.662201 -1.426871 2.187868 8 1 0 -3.138412 -2.046538 -0.617698 9 1 0 -1.152107 -2.366213 0.852820 10 6 0 0.395227 -0.451234 1.809963 11 6 0 -0.276521 2.204084 0.735832 12 1 0 -2.494667 2.210348 -0.691566 13 1 0 -3.813782 0.199611 -1.354592 14 1 0 0.638318 2.194793 1.313417 15 16 0 2.223298 -0.372769 -0.430404 16 8 0 2.261080 1.033368 -0.520696 17 8 0 1.851785 -1.460121 -1.243810 18 1 0 -0.527492 3.188414 0.366866 19 1 0 1.006194 0.341616 2.216899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467724 1.472737 0.000000 4 C 2.871743 2.524995 1.486978 0.000000 5 C 2.436856 2.832907 2.526197 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468052 1.346852 7 H 4.043437 2.702038 2.137221 3.486312 4.662349 8 H 1.089427 2.133597 3.469336 3.959566 3.392958 9 H 2.129934 1.090174 2.188163 3.497635 3.922974 10 C 3.676007 2.443598 1.345762 2.487311 3.780967 11 C 4.213451 3.777073 2.484978 1.343854 2.441053 12 H 3.441286 3.923219 3.497972 2.186870 1.090420 13 H 2.184160 3.394538 3.962190 3.469542 2.134176 14 H 4.915569 4.217750 2.772764 2.144294 3.453734 15 S 4.831340 3.932668 3.193246 3.667148 4.711015 16 O 5.297031 4.552317 3.505306 3.417379 4.481181 17 O 4.496942 3.750786 3.552921 4.209308 4.941892 18 H 4.873627 4.661142 3.486275 2.138038 2.702170 19 H 4.599631 3.453288 2.142707 2.772148 4.217897 6 7 8 9 10 6 C 0.000000 7 H 4.877347 0.000000 8 H 2.184116 4.764435 0.000000 9 H 3.442643 2.440579 2.491992 0.000000 10 C 4.219899 1.079793 4.574400 2.641497 0.000000 11 C 3.673140 4.021621 5.300023 4.654884 2.942060 12 H 2.130471 5.611267 4.305920 5.013234 4.657591 13 H 1.088611 5.935393 2.458520 4.305884 5.306012 14 H 4.600468 3.725813 5.998481 4.921437 2.703167 15 S 5.184204 3.225446 5.620010 4.124784 2.892619 16 O 5.272521 3.993182 6.216891 5.009345 3.334280 17 O 5.062813 3.632165 5.063395 3.773623 3.530572 18 H 4.042760 5.102183 5.932199 5.610720 4.022559 19 H 4.917982 1.801865 5.560213 3.721734 1.080504 11 12 13 14 15 11 C 0.000000 12 H 2.637741 0.000000 13 H 4.571651 2.494540 0.000000 14 H 1.081953 3.719650 5.560595 0.000000 15 S 3.774834 5.385155 6.134173 3.485031 0.000000 16 O 3.064124 4.902205 6.188253 2.710393 1.409540 17 O 4.677078 5.715677 5.904713 4.622802 1.407830 18 H 1.080753 2.438579 4.764038 1.800654 4.569957 19 H 2.703276 4.920097 6.000656 2.094248 2.999984 16 17 18 19 16 O 0.000000 17 O 2.628289 0.000000 18 H 3.634298 5.464807 0.000000 19 H 3.089933 3.992216 3.725463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981727 0.6903907 0.5982032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3299780896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126811490011E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012118 0.000001098 -0.000037110 2 6 0.000041634 0.000029032 -0.000097844 3 6 -0.000074808 0.000068326 -0.000019664 4 6 -0.000176332 0.000064790 0.000019762 5 6 -0.000258442 0.000015334 0.000152447 6 6 -0.000173818 -0.000034386 0.000128292 7 1 -0.000003394 0.000014840 0.000000406 8 1 0.000008672 0.000005089 -0.000006921 9 1 0.000010172 0.000019631 -0.000022426 10 6 -0.000101177 0.000133295 0.000024142 11 6 -0.000176368 0.000084499 -0.000048810 12 1 -0.000026468 -0.000015788 0.000028945 13 1 -0.000013808 -0.000009112 0.000022866 14 1 -0.000018290 0.000009973 -0.000017696 15 16 0.000421519 -0.000229288 -0.000089495 16 8 0.000492551 -0.000180134 0.000092921 17 8 0.000097966 0.000010239 -0.000136734 18 1 -0.000019500 0.000001923 0.000002007 19 1 -0.000017991 0.000010638 0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492551 RMS 0.000120179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023866219 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.70430 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533986 -1.206971 -0.281481 2 6 0 -1.457492 -1.374943 0.510587 3 6 0 -0.643922 -0.238630 0.975293 4 6 0 -1.016263 1.110897 0.473914 5 6 0 -2.227362 1.209362 -0.357894 6 6 0 -2.938128 0.123859 -0.719122 7 1 0 0.660333 -1.419680 2.188420 8 1 0 -3.135063 -2.049236 -0.622255 9 1 0 -1.143434 -2.364891 0.842021 10 6 0 0.390268 -0.444651 1.811237 11 6 0 -0.285190 2.208316 0.732763 12 1 0 -2.514623 2.211425 -0.677791 13 1 0 -3.826807 0.197004 -1.343612 14 1 0 0.633286 2.200197 1.304608 15 16 0 2.231392 -0.377655 -0.431778 16 8 0 2.279685 1.028311 -0.516814 17 8 0 1.855443 -1.460192 -1.249353 18 1 0 -0.540206 3.192438 0.366095 19 1 0 0.997582 0.350064 2.219998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472771 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472535 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 4.043431 2.702278 2.137203 3.486305 4.662012 8 H 1.089417 2.133599 3.469328 3.959462 3.392974 9 H 2.129947 1.090173 2.188209 3.497539 3.923007 10 C 3.675849 2.443635 1.345659 2.487266 3.780592 11 C 4.213070 3.776691 2.484965 1.343800 2.441203 12 H 3.441347 3.923239 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469547 2.134182 14 H 4.914885 4.217043 2.772650 2.144211 3.453835 15 S 4.839337 3.935798 3.204155 3.685557 4.733347 16 O 5.312560 4.560447 3.518381 3.442621 4.513481 17 O 4.501998 3.752359 3.562035 4.222185 4.958883 18 H 4.873327 4.660822 3.486274 2.138005 2.702452 19 H 4.599319 3.453278 2.142519 2.771868 4.217130 6 7 8 9 10 6 C 0.000000 7 H 4.877011 0.000000 8 H 2.184150 4.764585 0.000000 9 H 3.442670 2.441268 2.492053 0.000000 10 C 4.219496 1.079761 4.574335 2.641769 0.000000 11 C 3.673011 4.021853 5.299490 4.654325 2.942377 12 H 2.130492 5.610743 4.305957 5.013249 4.657080 13 H 1.088618 5.934926 2.458549 4.305902 5.305518 14 H 4.600181 3.726307 5.997578 4.920443 2.703877 15 S 5.201733 3.227922 5.623994 4.118389 2.902644 16 O 5.299484 3.991647 6.229118 5.007793 3.340558 17 O 5.076287 3.639809 5.064126 3.766376 3.541930 18 H 4.042759 5.102332 5.931717 5.610196 4.022764 19 H 4.917256 1.801868 5.560018 3.722063 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638190 0.000000 13 H 4.571625 2.494601 0.000000 14 H 1.081976 3.720130 5.560421 0.000000 15 S 3.791647 5.411887 6.153329 3.494896 0.000000 16 O 3.087465 4.940756 6.218032 2.720574 1.409362 17 O 4.687114 5.736282 5.919726 4.627616 1.407712 18 H 1.080729 2.439346 4.764186 1.800675 4.589544 19 H 2.703788 4.919089 5.999790 2.096102 3.013930 16 17 18 19 16 O 0.000000 17 O 2.628543 0.000000 18 H 3.662616 5.476839 0.000000 19 H 3.097409 4.006163 3.725699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989146 0.6864094 0.5945866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0615664593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000520 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127399968438E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016283 0.000005816 -0.000030814 2 6 0.000036333 0.000026410 -0.000097163 3 6 -0.000066604 0.000059819 -0.000024824 4 6 -0.000158834 0.000059842 0.000009690 5 6 -0.000239170 0.000014748 0.000148286 6 6 -0.000167985 -0.000033752 0.000129798 7 1 -0.000003041 0.000013497 -0.000000334 8 1 0.000007167 0.000005669 -0.000006071 9 1 0.000008491 0.000020693 -0.000022559 10 6 -0.000091576 0.000118852 0.000015107 11 6 -0.000148895 0.000069177 -0.000066991 12 1 -0.000023319 -0.000016966 0.000028816 13 1 -0.000012017 -0.000009131 0.000024156 14 1 -0.000017834 0.000008052 -0.000020921 15 16 0.000389921 -0.000205670 -0.000069322 16 8 0.000441254 -0.000166512 0.000103234 17 8 0.000095483 0.000019524 -0.000123953 18 1 -0.000016273 0.000001048 0.000000058 19 1 -0.000016815 0.000008884 0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441254 RMS 0.000110214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027787171 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.96992 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535046 -1.207840 -0.282949 2 6 0 -1.455363 -1.373773 0.505175 3 6 0 -0.647314 -0.235109 0.973846 4 6 0 -1.024448 1.113894 0.474522 5 6 0 -2.240928 1.210384 -0.349726 6 6 0 -2.948212 0.123018 -0.712160 7 1 0 0.658496 -1.412763 2.188566 8 1 0 -3.132214 -2.051718 -0.626559 9 1 0 -1.134655 -2.363593 0.830561 10 6 0 0.385406 -0.438322 1.812134 11 6 0 -0.293033 2.212179 0.728415 12 1 0 -2.534859 2.212485 -0.663330 13 1 0 -3.840649 0.194581 -1.331463 14 1 0 0.629479 2.205069 1.293798 15 16 0 2.239531 -0.382417 -0.432849 16 8 0 2.297768 1.023346 -0.512172 17 8 0 1.859299 -1.459930 -1.254879 18 1 0 -0.551959 3.196068 0.363940 19 1 0 0.989018 0.358199 2.222856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871605 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472590 0.000000 6 C 1.458118 2.439444 2.874891 2.467979 1.346838 7 H 4.043401 2.702541 2.137184 3.486294 4.661598 8 H 1.089408 2.133603 3.469308 3.959313 3.392984 9 H 2.129968 1.090171 2.188259 3.497403 3.923038 10 C 3.675673 2.443694 1.345561 2.487221 3.780146 11 C 4.212601 3.776228 2.484948 1.343748 2.441368 12 H 3.441411 3.923259 3.497697 2.186996 1.090389 13 H 2.184208 3.394490 3.961877 3.469540 2.134190 14 H 4.914092 4.216231 2.772551 2.144143 3.453956 15 S 4.847718 3.938898 3.214711 3.703488 4.755885 16 O 5.327929 4.568059 3.530647 3.466826 4.545453 17 O 4.507600 3.753957 3.570785 4.234547 4.976117 18 H 4.872936 4.660422 3.486266 2.137972 2.702754 19 H 4.598974 3.453281 2.142341 2.771604 4.216272 6 7 8 9 10 6 C 0.000000 7 H 4.876595 0.000000 8 H 2.184184 4.764733 0.000000 9 H 3.442703 2.442059 2.492129 0.000000 10 C 4.219025 1.079729 4.574268 2.642109 0.000000 11 C 3.672850 4.022146 5.298842 4.653649 2.942768 12 H 2.130521 5.610103 4.305997 5.013259 4.656463 13 H 1.088624 5.934347 2.458583 4.305926 5.304933 14 H 4.599857 3.726951 5.996528 4.919292 2.704766 15 S 5.219784 3.230032 5.628475 4.111739 2.912190 16 O 5.326433 3.989465 6.241299 5.005579 3.346042 17 O 5.090424 3.647117 5.065590 3.758913 3.552830 18 H 4.042729 5.102528 5.931110 5.609555 4.023023 19 H 4.916442 1.801868 5.559804 3.722449 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638700 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.082006 3.720678 5.560225 0.000000 15 S 3.807144 5.438882 6.173250 3.502665 0.000000 16 O 3.108800 4.979075 6.248060 2.727854 1.409203 17 O 4.695782 5.757185 5.935712 4.630380 1.407601 18 H 1.080705 2.440208 4.764326 1.800698 4.607912 19 H 2.704487 4.917942 5.998803 2.098414 3.027386 16 17 18 19 16 O 0.000000 17 O 2.628787 0.000000 18 H 3.689071 5.487537 0.000000 19 H 3.104130 4.019654 3.726081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002308 0.6824854 0.5910074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8060957907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127942489820E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020078 0.000010172 -0.000024881 2 6 0.000030597 0.000023801 -0.000096777 3 6 -0.000059363 0.000051973 -0.000029270 4 6 -0.000142505 0.000056465 0.000000372 5 6 -0.000220742 0.000014587 0.000145156 6 6 -0.000162669 -0.000033389 0.000131337 7 1 -0.000002797 0.000012194 -0.000000896 8 1 0.000005728 0.000006120 -0.000005322 9 1 0.000006777 0.000021735 -0.000022731 10 6 -0.000083469 0.000105522 0.000007554 11 6 -0.000123929 0.000053794 -0.000084192 12 1 -0.000020223 -0.000018101 0.000028827 13 1 -0.000010024 -0.000009214 0.000025574 14 1 -0.000018079 0.000006084 -0.000024273 15 16 0.000361615 -0.000184200 -0.000051642 16 8 0.000394542 -0.000153153 0.000112469 17 8 0.000093678 0.000028045 -0.000112371 18 1 -0.000013300 0.000000261 -0.000001766 19 1 -0.000015758 0.000007304 0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394542 RMS 0.000101512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032437092 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.23553 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536478 -1.208597 -0.284227 2 6 0 -1.453290 -1.372650 0.499450 3 6 0 -0.650574 -0.231786 0.972016 4 6 0 -1.032317 1.116689 0.474671 5 6 0 -2.254638 1.211389 -0.341196 6 6 0 -2.958763 0.122288 -0.704554 7 1 0 0.656644 -1.406183 2.188339 8 1 0 -3.129934 -2.053956 -0.630584 9 1 0 -1.125846 -2.362337 0.818450 10 6 0 0.380634 -0.432308 1.812660 11 6 0 -0.299940 2.215613 0.722694 12 1 0 -2.555274 2.213532 -0.648177 13 1 0 -3.855288 0.192376 -1.318104 14 1 0 0.627017 2.209310 1.280844 15 16 0 2.247690 -0.387017 -0.433607 16 8 0 2.315210 1.018523 -0.506749 17 8 0 1.863366 -1.459310 -1.260365 18 1 0 -0.562607 3.199252 0.360295 19 1 0 0.980523 0.365949 2.225461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458168 2.439450 2.874716 2.467914 1.346834 7 H 4.043346 2.702831 2.137164 3.486277 4.661093 8 H 1.089398 2.133610 3.469274 3.959114 3.392988 9 H 2.129999 1.090166 2.188313 3.497221 3.923069 10 C 3.675473 2.443776 1.345467 2.487174 3.779616 11 C 4.212031 3.775670 2.484928 1.343698 2.441551 12 H 3.441479 3.923278 3.497497 2.187064 1.090371 13 H 2.184235 3.394466 3.961661 3.469519 2.134202 14 H 4.913169 4.215292 2.772465 2.144091 3.454099 15 S 4.856498 3.941995 3.224873 3.720826 4.778536 16 O 5.343075 4.575121 3.542018 3.489807 4.576911 17 O 4.513794 3.755618 3.579139 4.246305 4.993542 18 H 4.872443 4.659932 3.486253 2.137938 2.703083 19 H 4.598590 3.453301 2.142169 2.771354 4.215302 6 7 8 9 10 6 C 0.000000 7 H 4.876087 0.000000 8 H 2.184219 4.764883 0.000000 9 H 3.442745 2.442969 2.492222 0.000000 10 C 4.218473 1.079699 4.574197 2.642527 0.000000 11 C 3.672654 4.022508 5.298061 4.652839 2.943245 12 H 2.130559 5.609329 4.306042 5.013266 4.655721 13 H 1.088629 5.933638 2.458623 4.305958 5.304239 14 H 4.599488 3.727762 5.995305 4.917956 2.705859 15 S 5.238317 3.231831 5.633501 4.104910 2.921244 16 O 5.353238 3.986670 6.253404 5.002722 3.350694 17 O 5.105224 3.654116 5.067868 3.751309 3.563245 18 H 4.042669 5.102779 5.930363 5.608780 4.023344 19 H 4.915520 1.801867 5.559568 3.722904 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639284 0.000000 13 H 4.571525 2.494777 0.000000 14 H 1.082045 3.721306 5.560001 0.000000 15 S 3.821143 5.466018 6.193898 3.508110 0.000000 16 O 3.127869 5.016937 6.278205 2.731933 1.409060 17 O 4.702922 5.778315 5.952680 4.630883 1.407497 18 H 1.080682 2.441184 4.764459 1.800723 4.624865 19 H 2.705393 4.916627 5.997671 2.101249 3.040282 16 17 18 19 16 O 0.000000 17 O 2.629022 0.000000 18 H 3.713378 5.496735 0.000000 19 H 3.110018 4.032613 3.726621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021419 0.6786324 0.5874834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5648918454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128445629093E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023528 0.000014120 -0.000019185 2 6 0.000024474 0.000021230 -0.000096720 3 6 -0.000052989 0.000044822 -0.000033151 4 6 -0.000127188 0.000054777 -0.000008257 5 6 -0.000203116 0.000014826 0.000143006 6 6 -0.000157909 -0.000033167 0.000132946 7 1 -0.000002643 0.000010927 -0.000001312 8 1 0.000004355 0.000006431 -0.000004658 9 1 0.000005053 0.000022698 -0.000022925 10 6 -0.000076601 0.000093263 0.000001170 11 6 -0.000101569 0.000038168 -0.000100521 12 1 -0.000017202 -0.000019139 0.000028944 13 1 -0.000007834 -0.000009332 0.000027116 14 1 -0.000019045 0.000004051 -0.000027740 15 16 0.000336458 -0.000164826 -0.000036077 16 8 0.000352193 -0.000140169 0.000120862 17 8 0.000092481 0.000035866 -0.000101984 18 1 -0.000010599 -0.000000458 -0.000003484 19 1 -0.000014792 0.000005909 0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352193 RMS 0.000094048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037861461 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 8.50112 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538312 -1.209232 -0.285292 2 6 0 -1.451315 -1.371589 0.493432 3 6 0 -0.653689 -0.228700 0.969802 4 6 0 -1.039804 1.119251 0.474332 5 6 0 -2.268411 1.212376 -0.332317 6 6 0 -2.969746 0.121688 -0.696296 7 1 0 0.654739 -1.400002 2.187766 8 1 0 -3.128292 -2.055922 -0.634294 9 1 0 -1.117094 -2.361141 0.805725 10 6 0 0.375954 -0.426667 1.812821 11 6 0 -0.305816 2.218558 0.715531 12 1 0 -2.575736 2.214570 -0.632356 13 1 0 -3.870677 0.190422 -1.303519 14 1 0 0.625989 2.212825 1.265652 15 16 0 2.255841 -0.391413 -0.434043 16 8 0 2.331883 1.013895 -0.500532 17 8 0 1.867653 -1.458314 -1.265789 18 1 0 -0.572017 3.201937 0.355076 19 1 0 0.972135 0.373238 2.227796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472865 0.000000 4 C 2.871304 2.524677 1.487128 0.000000 5 C 2.437056 2.833087 2.525776 1.472694 0.000000 6 C 1.458221 2.439460 2.874505 2.467829 1.346830 7 H 4.043264 2.703154 2.137140 3.486254 4.660487 8 H 1.089387 2.133619 3.469226 3.958858 3.392987 9 H 2.130041 1.090158 2.188372 3.496988 3.923098 10 C 3.675246 2.443886 1.345376 2.487125 3.778988 11 C 4.211346 3.775004 2.484903 1.343649 2.441755 12 H 3.441551 3.923297 3.497248 2.187137 1.090351 13 H 2.184265 3.394440 3.961397 3.469483 2.134216 14 H 4.912098 4.214207 2.772390 2.144052 3.454266 15 S 4.865681 3.945119 3.234597 3.737449 4.801181 16 O 5.357930 4.581603 3.552402 3.511372 4.607645 17 O 4.520613 3.757384 3.587058 4.257367 5.011086 18 H 4.871838 4.659340 3.486235 2.137903 2.703445 19 H 4.598158 3.453339 2.142004 2.771114 4.214198 6 7 8 9 10 6 C 0.000000 7 H 4.875474 0.000000 8 H 2.184255 4.765037 0.000000 9 H 3.442794 2.444017 2.492335 0.000000 10 C 4.217828 1.079669 4.574122 2.643033 0.000000 11 C 3.672417 4.022949 5.297130 4.651876 2.943819 12 H 2.130608 5.608403 4.306092 5.013267 4.654836 13 H 1.088632 5.932783 2.458671 4.305997 5.303419 14 H 4.599066 3.728758 5.993882 4.916405 2.707181 15 S 5.257263 3.233367 5.639112 4.097993 2.929781 16 O 5.379742 3.983297 6.265396 4.999262 3.354471 17 O 5.120660 3.660820 5.071035 3.743659 3.573136 18 H 4.042576 5.103090 5.929459 5.607855 4.023735 19 H 4.914471 1.801866 5.559306 3.723438 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639953 0.000000 13 H 4.571447 2.494896 0.000000 14 H 1.082093 3.722026 5.559744 0.000000 15 S 3.833478 5.493142 6.215202 3.511045 0.000000 16 O 3.144436 5.054079 6.308299 2.732565 1.408934 17 O 4.708395 5.799571 5.970610 4.628951 1.407398 18 H 1.080660 2.442295 4.764590 1.800753 4.640221 19 H 2.706531 4.915115 5.996368 2.104666 3.052537 16 17 18 19 16 O 0.000000 17 O 2.629248 0.000000 18 H 3.735268 5.504284 0.000000 19 H 3.114985 4.044957 3.727335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046608 0.6748665 0.5840345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3393369710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128915771808E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.21D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026658 0.000017618 -0.000013643 2 6 0.000018012 0.000018715 -0.000096965 3 6 -0.000047379 0.000038394 -0.000036603 4 6 -0.000112740 0.000054803 -0.000016222 5 6 -0.000186305 0.000015405 0.000141705 6 6 -0.000153696 -0.000032930 0.000134641 7 1 -0.000002548 0.000009695 -0.000001625 8 1 0.000003048 0.000006590 -0.000004051 9 1 0.000003351 0.000023510 -0.000023113 10 6 -0.000070736 0.000082033 -0.000004328 11 6 -0.000081894 0.000022200 -0.000116037 12 1 -0.000014290 -0.000020012 0.000029123 13 1 -0.000005485 -0.000009452 0.000028752 14 1 -0.000020692 0.000001944 -0.000031276 15 16 0.000314307 -0.000147436 -0.000022305 16 8 0.000313941 -0.000127692 0.000128628 17 8 0.000091831 0.000043034 -0.000092776 18 1 -0.000008178 -0.000001132 -0.000005110 19 1 -0.000013889 0.000004712 0.000001205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314307 RMS 0.000087791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044224079 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 8.76670 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540570 -1.209738 -0.286122 2 6 0 -1.449482 -1.370607 0.487156 3 6 0 -0.656648 -0.225888 0.967211 4 6 0 -1.046848 1.121553 0.473483 5 6 0 -2.282150 1.213344 -0.323122 6 6 0 -2.981105 0.121231 -0.687399 7 1 0 0.652757 -1.394280 2.186871 8 1 0 -3.127351 -2.057591 -0.637649 9 1 0 -1.108499 -2.360024 0.792449 10 6 0 0.371379 -0.421458 1.812617 11 6 0 -0.310591 2.220963 0.706896 12 1 0 -2.596089 2.215604 -0.615923 13 1 0 -3.886736 0.188752 -1.287730 14 1 0 0.626436 2.215532 1.248192 15 16 0 2.263947 -0.395569 -0.434153 16 8 0 2.347659 1.009512 -0.493531 17 8 0 1.872160 -1.456930 -1.271124 18 1 0 -0.580083 3.204079 0.348239 19 1 0 0.963903 0.379998 2.229829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524512 1.487152 0.000000 5 C 2.437104 2.833141 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874253 2.467720 1.346828 7 H 4.043153 2.703515 2.137113 3.486226 4.659769 8 H 1.089375 2.133631 3.469162 3.958543 3.392979 9 H 2.130094 1.090146 2.188435 3.496701 3.923126 10 C 3.674988 2.444026 1.345287 2.487072 3.778250 11 C 4.210534 3.774219 2.484874 1.343599 2.441983 12 H 3.441630 3.923315 3.496945 2.187213 1.090328 13 H 2.184298 3.394412 3.961080 3.469431 2.134233 14 H 4.910858 4.212957 2.772325 2.144026 3.454459 15 S 4.875261 3.948299 3.243838 3.753241 4.823684 16 O 5.372418 4.587482 3.561718 3.531338 4.637426 17 O 4.528081 3.759296 3.594507 4.267650 5.028655 18 H 4.871109 4.658638 3.486210 2.137866 2.703847 19 H 4.597673 3.453397 2.141842 2.770880 4.212943 6 7 8 9 10 6 C 0.000000 7 H 4.874747 0.000000 8 H 2.184291 4.765197 0.000000 9 H 3.442852 2.445219 2.492470 0.000000 10 C 4.217078 1.079640 4.574040 2.643638 0.000000 11 C 3.672135 4.023475 5.296032 4.650744 2.944501 12 H 2.130668 5.607309 4.306148 5.013263 4.653790 13 H 1.088634 5.931765 2.458725 4.306043 5.302457 14 H 4.598583 3.729954 5.992236 4.914613 2.708753 15 S 5.276532 3.234675 5.645336 4.091092 2.937764 16 O 5.405771 3.979380 6.277231 4.995253 3.357331 17 O 5.136683 3.667233 5.075155 3.736073 3.582458 18 H 4.042451 5.103467 5.928383 5.606763 4.024202 19 H 4.913275 1.801866 5.559013 3.724062 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.640715 0.000000 13 H 4.571348 2.495040 0.000000 14 H 1.082152 3.722847 5.559448 0.000000 15 S 3.844018 5.520073 6.237061 3.511349 0.000000 16 O 3.158311 5.090214 6.338145 2.729595 1.408824 17 O 4.712098 5.820828 5.989444 4.624474 1.407305 18 H 1.080638 2.443556 4.764719 1.800786 4.653827 19 H 2.707917 4.913379 5.994873 2.108715 3.064053 16 17 18 19 16 O 0.000000 17 O 2.629465 0.000000 18 H 3.754514 5.510068 0.000000 19 H 3.118935 4.056589 3.728231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077895 0.6712051 0.5806814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1307262834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000475 0.000180 -0.000091 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129359002927E-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=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029515 0.000020604 -0.000008191 2 6 0.000011310 0.000016297 -0.000097446 3 6 -0.000042475 0.000032699 -0.000039736 4 6 -0.000099057 0.000056391 -0.000023553 5 6 -0.000170343 0.000016226 0.000141073 6 6 -0.000150025 -0.000032490 0.000136437 7 1 -0.000002500 0.000008505 -0.000001860 8 1 0.000001811 0.000006598 -0.000003481 9 1 0.000001709 0.000024090 -0.000023260 10 6 -0.000065625 0.000071760 -0.000009215 11 6 -0.000064923 0.000005943 -0.000130735 12 1 -0.000011530 -0.000020644 0.000029294 13 1 -0.000003040 -0.000009531 0.000030427 14 1 -0.000022909 -0.000000223 -0.000034783 15 16 0.000295009 -0.000131851 -0.000010073 16 8 0.000279489 -0.000115911 0.000135938 17 8 0.000091668 0.000049613 -0.000084696 18 1 -0.000006041 -0.000001788 -0.000006661 19 1 -0.000013013 0.000003713 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295009 RMS 0.000082694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051020494 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.03227 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543266 -1.210107 -0.286693 2 6 0 -1.447833 -1.369716 0.480670 3 6 0 -0.659440 -0.223379 0.964254 4 6 0 -1.053395 1.123572 0.472116 5 6 0 -2.295751 1.214293 -0.313660 6 6 0 -2.992767 0.120930 -0.677897 7 1 0 0.650688 -1.389070 2.185669 8 1 0 -3.127164 -2.058942 -0.640606 9 1 0 -1.100169 -2.359001 0.778713 10 6 0 0.366929 -0.416727 1.812044 11 6 0 -0.314234 2.222788 0.696807 12 1 0 -2.616161 2.216638 -0.598967 13 1 0 -3.903357 0.187390 -1.270798 14 1 0 0.628345 2.217367 1.228518 15 16 0 2.271971 -0.399452 -0.433939 16 8 0 2.362426 1.005416 -0.485770 17 8 0 1.876879 -1.455157 -1.276345 18 1 0 -0.586743 3.205646 0.339791 19 1 0 0.955892 0.386170 2.231519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467246 1.472924 0.000000 4 C 2.870812 2.524310 1.487171 0.000000 5 C 2.437151 2.833201 2.525367 1.472794 0.000000 6 C 1.458338 2.439492 2.873956 2.467587 1.346827 7 H 4.043011 2.703920 2.137082 3.486191 4.658931 8 H 1.089363 2.133645 3.469081 3.958163 3.392964 9 H 2.130159 1.090131 2.188504 3.496356 3.923153 10 C 3.674695 2.444198 1.345200 2.487016 3.777394 11 C 4.209587 3.773307 2.484840 1.343548 2.442235 12 H 3.441716 3.923333 3.496584 2.187293 1.090302 13 H 2.184332 3.394381 3.960706 3.469361 2.134254 14 H 4.909436 4.211526 2.772267 2.144011 3.454679 15 S 4.885218 3.951566 3.252556 3.768103 4.845898 16 O 5.386464 4.592748 3.569900 3.549555 4.666033 17 O 4.536204 3.761398 3.601455 4.277086 5.046144 18 H 4.870251 4.657818 3.486181 2.137828 2.704292 19 H 4.597130 3.453477 2.141683 2.770649 4.211520 6 7 8 9 10 6 C 0.000000 7 H 4.873896 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442920 2.446588 2.492631 0.000000 10 C 4.216211 1.079613 4.573953 2.644349 0.000000 11 C 3.671806 4.024090 5.294757 4.649429 2.945297 12 H 2.130741 5.606035 4.306210 5.013253 4.652571 13 H 1.088634 5.930574 2.458786 4.306097 5.301341 14 H 4.598034 3.731356 5.990349 4.912558 2.710589 15 S 5.296016 3.235777 5.652192 4.084323 2.945153 16 O 5.431144 3.974946 6.288868 4.990770 3.359233 17 O 5.153217 3.673344 5.080272 3.728675 3.591161 18 H 4.042291 5.103912 5.927124 5.605494 4.024750 19 H 4.911920 1.801868 5.558688 3.724782 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.641578 0.000000 13 H 4.571227 2.495211 0.000000 14 H 1.082221 3.723778 5.559111 0.000000 15 S 3.852685 5.546620 6.259345 3.508990 0.000000 16 O 3.169383 5.125056 6.367533 2.722984 1.408730 17 O 4.713977 5.841945 6.009087 4.617424 1.407217 18 H 1.080617 2.444982 4.764850 1.800826 4.665580 19 H 2.709562 4.911397 5.993166 2.113428 3.074725 16 17 18 19 16 O 0.000000 17 O 2.629673 0.000000 18 H 3.770963 5.514020 0.000000 19 H 3.121772 4.067408 3.729317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115167 0.6676650 0.5774436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9400933109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129780956538E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032163 0.000023018 -0.000002760 2 6 0.000004440 0.000014007 -0.000098032 3 6 -0.000038207 0.000027728 -0.000042668 4 6 -0.000086103 0.000059210 -0.000030276 5 6 -0.000155311 0.000017159 0.000140852 6 6 -0.000146826 -0.000031657 0.000138282 7 1 -0.000002476 0.000007367 -0.000002056 8 1 0.000000654 0.000006459 -0.000002923 9 1 0.000000168 0.000024363 -0.000023324 10 6 -0.000061034 0.000062363 -0.000013724 11 6 -0.000050582 -0.000010376 -0.000144547 12 1 -0.000008984 -0.000020972 0.000029397 13 1 -0.000000590 -0.000009526 0.000032065 14 1 -0.000025503 -0.000002408 -0.000038122 15 16 0.000278387 -0.000117849 0.000000900 16 8 0.000248539 -0.000104958 0.000142886 17 8 0.000091920 0.000055594 -0.000077722 18 1 -0.000004195 -0.000002439 -0.000008126 19 1 -0.000012134 0.000002916 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278387 RMS 0.000078681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058040997 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.29783 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546406 -1.210334 -0.286984 2 6 0 -1.446412 -1.368925 0.474033 3 6 0 -0.662057 -0.221194 0.960953 4 6 0 -1.059410 1.125297 0.470238 5 6 0 -2.309106 1.215225 -0.303993 6 6 0 -3.004648 0.120793 -0.667841 7 1 0 0.648540 -1.384405 2.184166 8 1 0 -3.127769 -2.059962 -0.643119 9 1 0 -1.092211 -2.358084 0.764632 10 6 0 0.362634 -0.412509 1.811093 11 6 0 -0.316756 2.224013 0.685332 12 1 0 -2.635779 2.217677 -0.581609 13 1 0 -3.920409 0.186355 -1.252821 14 1 0 0.631638 2.218294 1.206764 15 16 0 2.279882 -0.403039 -0.433412 16 8 0 2.376099 1.001638 -0.477297 17 8 0 1.881799 -1.453002 -1.281431 18 1 0 -0.591990 3.206626 0.329794 19 1 0 0.948175 0.391714 2.232811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467087 1.472953 0.000000 4 C 2.870490 2.524069 1.487187 0.000000 5 C 2.437199 2.833266 2.525106 1.472842 0.000000 6 C 1.458402 2.439515 2.873614 2.467428 1.346828 7 H 4.042840 2.704370 2.137048 3.486150 4.657970 8 H 1.089349 2.133664 3.468984 3.957720 3.392944 9 H 2.130237 1.090111 2.188578 3.495952 3.923179 10 C 3.674366 2.444404 1.345114 2.486955 3.776415 11 C 4.208500 3.772263 2.484801 1.343494 2.442514 12 H 3.441810 3.923351 3.496164 2.187377 1.090273 13 H 2.184369 3.394345 3.960271 3.469274 2.134278 14 H 4.907824 4.209908 2.772214 2.144005 3.454926 15 S 4.895530 3.954953 3.260725 3.781965 4.867683 16 O 5.400009 4.597411 3.576908 3.565926 4.693272 17 O 4.544976 3.763736 3.607886 4.285635 5.063448 18 H 4.869260 4.656877 3.486146 2.137788 2.704783 19 H 4.596523 3.453578 2.141525 2.770416 4.209921 6 7 8 9 10 6 C 0.000000 7 H 4.872919 0.000000 8 H 2.184368 4.765545 0.000000 9 H 3.442996 2.448129 2.492817 0.000000 10 C 4.215224 1.079587 4.573857 2.645168 0.000000 11 C 3.671426 4.024795 5.293299 4.647927 2.946210 12 H 2.130827 5.604574 4.306278 5.013238 4.651170 13 H 1.088632 5.929204 2.458853 4.306158 5.300063 14 H 4.597416 3.732967 5.988212 4.910231 2.712693 15 S 5.315601 3.236675 5.659687 4.077807 2.951902 16 O 5.455697 3.970018 6.300274 4.985909 3.360145 17 O 5.170172 3.679129 5.086415 3.721596 3.599192 18 H 4.042098 5.104427 5.925680 5.604043 4.025381 19 H 4.910396 1.801873 5.558328 3.725602 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.642545 0.000000 13 H 4.571083 2.495409 0.000000 14 H 1.082301 3.724821 5.558729 0.000000 15 S 3.859471 5.572597 6.281912 3.504037 0.000000 16 O 3.177636 5.158348 6.396259 2.712832 1.408653 17 O 4.714046 5.862776 6.029422 4.607866 1.407134 18 H 1.080597 2.446579 4.764984 1.800872 4.675448 19 H 2.711469 4.909158 5.991237 2.118812 3.084448 16 17 18 19 16 O 0.000000 17 O 2.629871 0.000000 18 H 3.784563 5.516140 0.000000 19 H 3.123404 4.077318 3.730591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158181 0.6642595 0.5743365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7680191764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130186644284E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034683 0.000024836 0.000002661 2 6 -0.000002491 0.000011878 -0.000098560 3 6 -0.000034535 0.000023433 -0.000045484 4 6 -0.000073906 0.000062769 -0.000036429 5 6 -0.000141314 0.000018066 0.000140744 6 6 -0.000144008 -0.000030297 0.000140105 7 1 -0.000002455 0.000006291 -0.000002247 8 1 -0.000000420 0.000006198 -0.000002352 9 1 -0.000001238 0.000024282 -0.000023269 10 6 -0.000056738 0.000053752 -0.000018066 11 6 -0.000038725 -0.000026352 -0.000157307 12 1 -0.000006709 -0.000020954 0.000029376 13 1 0.000001762 -0.000009400 0.000033582 14 1 -0.000028239 -0.000004538 -0.000041123 15 16 0.000264203 -0.000105173 0.000010766 16 8 0.000220799 -0.000095051 0.000149489 17 8 0.000092550 0.000061047 -0.000071726 18 1 -0.000002627 -0.000003100 -0.000009496 19 1 -0.000011226 0.000002315 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264203 RMS 0.000075636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064752670 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.56340 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549986 -1.210420 -0.286975 2 6 0 -1.445257 -1.368237 0.467308 3 6 0 -0.664497 -0.219339 0.957330 4 6 0 -1.064877 1.126725 0.467868 5 6 0 -2.322122 1.216143 -0.294194 6 6 0 -3.016661 0.120825 -0.657299 7 1 0 0.646338 -1.380304 2.182355 8 1 0 -3.129191 -2.060649 -0.645143 9 1 0 -1.084723 -2.357278 0.750334 10 6 0 0.358531 -0.408819 1.809748 11 6 0 -0.318218 2.224638 0.672587 12 1 0 -2.654788 2.218725 -0.563983 13 1 0 -3.937751 0.185655 -1.233927 14 1 0 0.636175 2.218313 1.183143 15 16 0 2.287652 -0.406322 -0.432586 16 8 0 2.388634 0.998194 -0.468172 17 8 0 1.886905 -1.450483 -1.286364 18 1 0 -0.595874 3.207022 0.318363 19 1 0 0.940831 0.396612 2.233644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437248 2.833337 2.524806 1.472888 0.000000 6 C 1.458471 2.439541 2.873225 2.467245 1.346830 7 H 4.042640 2.704867 2.137010 3.486103 4.656886 8 H 1.089335 2.133685 3.468870 3.957213 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923204 10 C 3.674001 2.444643 1.345029 2.486890 3.775311 11 C 4.207276 3.771089 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495685 2.187464 1.090240 13 H 2.184407 3.394305 3.959776 3.469168 2.134306 14 H 4.906025 4.208102 2.772163 2.144006 3.455198 15 S 4.906171 3.958497 3.268334 3.794799 4.888922 16 O 5.413019 4.601505 3.582744 3.580423 4.719004 17 O 4.554384 3.766356 3.613798 4.293292 5.080473 18 H 4.868139 4.655817 3.486107 2.137745 2.705320 19 H 4.595854 3.453701 2.141366 2.770179 4.208142 6 7 8 9 10 6 C 0.000000 7 H 4.871816 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443082 2.449843 2.493029 0.000000 10 C 4.214115 1.079562 4.573755 2.646097 0.000000 11 C 3.670998 4.025590 5.291660 4.646238 2.947239 12 H 2.130926 5.602930 4.306354 5.013216 4.649589 13 H 1.088627 5.927655 2.458926 4.306225 5.298622 14 H 4.596727 3.734779 5.985827 4.907631 2.715058 15 S 5.335178 3.237355 5.667818 4.071663 2.957968 16 O 5.479304 3.964612 6.311437 4.980779 3.360049 17 O 5.187456 3.684555 5.093593 3.714968 3.606509 18 H 4.041873 5.105009 5.924052 5.602411 4.026093 19 H 4.908702 1.801884 5.557933 3.726524 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.643615 0.000000 13 H 4.570915 2.495635 0.000000 14 H 1.082393 3.725975 5.558303 0.000000 15 S 3.864443 5.597844 6.304620 3.496665 0.000000 16 O 3.183166 5.189893 6.424154 2.699378 1.408592 17 O 4.712386 5.883188 6.050316 4.595961 1.407057 18 H 1.080576 2.448345 4.765124 1.800926 4.683471 19 H 2.713629 4.906658 5.989083 2.124844 3.093122 16 17 18 19 16 O 0.000000 17 O 2.630056 0.000000 18 H 3.795372 5.516494 0.000000 19 H 3.123755 4.086230 3.732046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206578 0.6609963 0.5713697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6144980501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Endo_TS_IRC_PM6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000045 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130580283206E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037145 0.000026067 0.000008090 2 6 -0.000009395 0.000009951 -0.000098849 3 6 -0.000031430 0.000019735 -0.000048252 4 6 -0.000062595 0.000066465 -0.000042047 5 6 -0.000128447 0.000018807 0.000140442 6 6 -0.000141470 -0.000028327 0.000141837 7 1 -0.000002427 0.000005299 -0.000002452 8 1 -0.000001400 0.000005842 -0.000001754 9 1 -0.000002484 0.000023832 -0.000023071 10 6 -0.000052530 0.000045838 -0.000022417 11 6 -0.000029143 -0.000041453 -0.000168781 12 1 -0.000004734 -0.000020584 0.000029170 13 1 0.000003926 -0.000009135 0.000034891 14 1 -0.000030850 -0.000006530 -0.000043609 15 16 0.000252209 -0.000093581 0.000019683 16 8 0.000196021 -0.000086321 0.000155668 17 8 0.000093493 0.000065972 -0.000066603 18 1 -0.000001329 -0.000003755 -0.000010751 19 1 -0.000010270 0.000001878 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252209 RMS 0.000073407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 33 Maximum DWI gradient std dev = 0.070678199 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.82899 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001464 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.82899 2 -0.00761 -9.56340 3 -0.00757 -9.29783 4 -0.00753 -9.03227 5 -0.00748 -8.76670 6 -0.00744 -8.50112 7 -0.00739 -8.23553 8 -0.00733 -7.96992 9 -0.00727 -7.70430 10 -0.00721 -7.43867 11 -0.00714 -7.17302 12 -0.00706 -6.90736 13 -0.00698 -6.64170 14 -0.00689 -6.37603 15 -0.00678 -6.11036 16 -0.00667 -5.84469 17 -0.00655 -5.57901 18 -0.00642 -5.31334 19 -0.00627 -5.04766 20 -0.00611 -4.78199 21 -0.00593 -4.51631 22 -0.00574 -4.25064 23 -0.00553 -3.98497 24 -0.00529 -3.71929 25 -0.00503 -3.45362 26 -0.00474 -3.18794 27 -0.00442 -2.92227 28 -0.00407 -2.65659 29 -0.00369 -2.39092 30 -0.00327 -2.12525 31 -0.00282 -1.85957 32 -0.00234 -1.59390 33 -0.00185 -1.32823 34 -0.00135 -1.06256 35 -0.00087 -0.79690 36 -0.00044 -0.53125 37 -0.00013 -0.26563 38 0.00000 0.00000 39 -0.00017 0.26562 40 -0.00080 0.53119 41 -0.00207 0.79682 42 -0.00416 1.06247 43 -0.00721 1.32813 44 -0.01126 1.59381 45 -0.01621 1.85949 46 -0.02185 2.12518 47 -0.02792 2.39087 48 -0.03412 2.65655 49 -0.04014 2.92222 50 -0.04570 3.18784 51 -0.05053 3.45333 52 -0.05444 3.71845 53 -0.05741 3.98293 54 -0.05963 4.24721 55 -0.06131 4.51166 56 -0.06262 4.77615 57 -0.06370 5.04102 58 -0.06461 5.30627 59 -0.06542 5.57169 60 -0.06613 5.83717 61 -0.06676 6.10268 62 -0.06732 6.36820 63 -0.06783 6.63373 64 -0.06828 6.89929 65 -0.06869 7.16487 66 -0.06907 7.43048 67 -0.06940 7.69611 68 -0.06971 7.96176 69 -0.06999 8.22742 70 -0.07024 8.49309 71 -0.07047 8.75877 72 -0.07067 9.02446 73 -0.07085 9.29016 74 -0.07101 9.55586 75 -0.07115 9.82156 76 -0.07127 10.08726 77 -0.07138 10.35295 78 -0.07147 10.61865 79 -0.07155 10.88433 80 -0.07161 11.15001 81 -0.07167 11.41569 82 -0.07172 11.68137 83 -0.07176 11.94705 84 -0.07180 12.21274 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549986 -1.210420 -0.286975 2 6 0 -1.445257 -1.368237 0.467308 3 6 0 -0.664497 -0.219339 0.957330 4 6 0 -1.064877 1.126725 0.467868 5 6 0 -2.322122 1.216143 -0.294194 6 6 0 -3.016661 0.120825 -0.657299 7 1 0 0.646338 -1.380304 2.182355 8 1 0 -3.129191 -2.060649 -0.645143 9 1 0 -1.084723 -2.357278 0.750334 10 6 0 0.358531 -0.408819 1.809748 11 6 0 -0.318218 2.224638 0.672587 12 1 0 -2.654788 2.218725 -0.563983 13 1 0 -3.937751 0.185655 -1.233927 14 1 0 0.636175 2.218313 1.183143 15 16 0 2.287652 -0.406322 -0.432586 16 8 0 2.388634 0.998194 -0.468172 17 8 0 1.886905 -1.450483 -1.286364 18 1 0 -0.595874 3.207022 0.318363 19 1 0 0.940831 0.396612 2.233644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437248 2.833337 2.524806 1.472888 0.000000 6 C 1.458471 2.439541 2.873225 2.467245 1.346830 7 H 4.042640 2.704867 2.137010 3.486103 4.656886 8 H 1.089335 2.133685 3.468870 3.957213 3.392917 9 H 2.130327 1.090087 2.188657 3.495491 3.923204 10 C 3.674001 2.444643 1.345029 2.486890 3.775311 11 C 4.207276 3.771089 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495685 2.187464 1.090240 13 H 2.184407 3.394305 3.959776 3.469168 2.134306 14 H 4.906025 4.208102 2.772163 2.144006 3.455198 15 S 4.906171 3.958497 3.268334 3.794799 4.888922 16 O 5.413019 4.601505 3.582744 3.580423 4.719004 17 O 4.554384 3.766356 3.613798 4.293292 5.080473 18 H 4.868139 4.655817 3.486107 2.137745 2.705320 19 H 4.595854 3.453701 2.141366 2.770179 4.208142 6 7 8 9 10 6 C 0.000000 7 H 4.871816 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443082 2.449843 2.493029 0.000000 10 C 4.214115 1.079562 4.573755 2.646097 0.000000 11 C 3.670998 4.025590 5.291660 4.646238 2.947239 12 H 2.130926 5.602930 4.306354 5.013216 4.649589 13 H 1.088627 5.927655 2.458926 4.306225 5.298622 14 H 4.596727 3.734779 5.985827 4.907631 2.715058 15 S 5.335178 3.237355 5.667818 4.071663 2.957968 16 O 5.479304 3.964612 6.311437 4.980779 3.360049 17 O 5.187456 3.684555 5.093593 3.714968 3.606509 18 H 4.041873 5.105009 5.924052 5.602411 4.026093 19 H 4.908702 1.801884 5.557933 3.726524 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.643615 0.000000 13 H 4.570915 2.495635 0.000000 14 H 1.082393 3.725975 5.558303 0.000000 15 S 3.864443 5.597844 6.304620 3.496665 0.000000 16 O 3.183166 5.189893 6.424154 2.699378 1.408592 17 O 4.712386 5.883188 6.050316 4.595961 1.407057 18 H 1.080576 2.448345 4.765124 1.800926 4.683471 19 H 2.713629 4.906658 5.989083 2.124844 3.093122 16 17 18 19 16 O 0.000000 17 O 2.630056 0.000000 18 H 3.795372 5.516494 0.000000 19 H 3.123755 4.086230 3.732046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206578 0.6609963 0.5713697 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110231 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901483 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984102 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155992 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843952 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428342 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317289 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834799 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855090 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.582269 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571775 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 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 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834478 Mulliken charges: 1 1 C -0.110231 2 C -0.194933 3 C 0.098517 4 C 0.015898 5 C -0.148144 6 C -0.155992 7 H 0.160887 8 H 0.146370 9 H 0.156048 10 C -0.428342 11 C -0.317289 12 H 0.150431 13 H 0.149115 14 H 0.165201 15 S 1.144910 16 O -0.582269 17 O -0.571775 18 H 0.156076 19 H 0.165522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036139 2 C -0.038886 3 C 0.098517 4 C 0.015898 5 C 0.002287 6 C -0.006877 10 C -0.101932 11 C 0.003989 15 S 1.144910 16 O -0.582269 17 O -0.571775 APT charges: 1 1 C -0.110231 2 C -0.194933 3 C 0.098517 4 C 0.015898 5 C -0.148144 6 C -0.155992 7 H 0.160887 8 H 0.146370 9 H 0.156048 10 C -0.428342 11 C -0.317289 12 H 0.150431 13 H 0.149115 14 H 0.165201 15 S 1.144910 16 O -0.582269 17 O -0.571775 18 H 0.156076 19 H 0.165522 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036139 2 C -0.038886 3 C 0.098517 4 C 0.015898 5 C 0.002287 6 C -0.006877 10 C -0.101932 11 C 0.003989 15 S 1.144910 16 O -0.582269 17 O -0.571775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2630 Z= 1.4871 Tot= 1.5156 N-N= 3.286144980501D+02 E-N=-5.858692542839D+02 KE=-3.419248374064D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.542 17.870 120.056 34.984 10.008 44.913 This type of calculation cannot be archived. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:14:11 2018.