Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 804. 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 13-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\ENDO 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; --------------------- endo guess TS IRC PM6 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51582 -1.17055 -0.23123 C -1.42816 -1.40185 0.54137 C -0.48968 -0.33538 0.88075 C -0.7624 0.99845 0.35253 C -1.93532 1.17388 -0.49839 C -2.77836 0.14951 -0.76699 H -3.22007 -1.96562 -0.47665 H -1.2155 -2.39384 0.93881 H -2.10903 2.17209 -0.90127 H -3.66128 0.27992 -1.38891 C 0.12984 2.02157 0.52516 H 0.88687 2.04146 1.30154 H 0.05902 2.94934 -0.02954 C 0.67842 -0.62114 1.54605 H 1.24522 0.12867 2.08549 H 0.90979 -1.62775 1.87082 O 1.76693 1.13227 -0.44886 S 2.06526 -0.27963 -0.28947 O 1.81677 -1.38192 -1.15916 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 -2.515815 -1.170547 -0.231226 2 6 0 -1.428158 -1.401847 0.541368 3 6 0 -0.489679 -0.335378 0.880751 4 6 0 -0.762404 0.998451 0.352526 5 6 0 -1.935316 1.173878 -0.498391 6 6 0 -2.778358 0.149512 -0.766991 7 1 0 -3.220073 -1.965615 -0.476654 8 1 0 -1.215503 -2.393839 0.938806 9 1 0 -2.109030 2.172087 -0.901268 10 1 0 -3.661280 0.279919 -1.388914 11 6 0 0.129842 2.021569 0.525159 12 1 0 0.886865 2.041462 1.301538 13 1 0 0.059015 2.949337 -0.029542 14 6 0 0.678416 -0.621144 1.546052 15 1 0 1.245219 0.128670 2.085487 16 1 0 0.909794 -1.627745 1.870822 17 8 0 1.766927 1.132270 -0.448863 18 16 0 2.065264 -0.279626 -0.289474 19 8 0 1.816774 -1.381922 -1.159159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457484 1.460575 0.000000 4 C 2.849521 2.498063 1.460308 0.000000 5 C 2.429956 2.823591 2.503947 1.459643 0.000000 6 C 1.448630 2.437531 2.861507 2.457252 1.353585 7 H 1.090113 2.136624 3.457640 3.938701 3.392269 8 H 2.134533 1.089600 2.183450 3.472269 3.913090 9 H 3.433312 3.913795 3.476388 2.182389 1.090370 10 H 2.180868 3.397228 3.948294 3.457222 2.138024 11 C 4.214407 3.761303 2.462814 1.368457 2.455832 12 H 4.923880 4.218242 2.778723 2.169927 3.457912 13 H 4.862496 4.633619 3.452398 2.150968 2.710983 14 C 3.696441 2.461004 1.374312 2.474582 3.772724 15 H 4.604400 3.445828 2.162545 2.791097 4.229029 16 H 4.045050 2.698981 2.146853 3.463867 4.642942 17 O 4.867465 4.196531 3.002355 2.656623 3.702808 18 S 4.667271 3.762137 2.810742 3.168809 4.261568 19 O 4.435884 3.663574 3.252109 3.821456 4.587691 6 7 8 9 10 6 C 0.000000 7 H 2.180177 0.000000 8 H 3.438153 2.491025 0.000000 9 H 2.134676 4.305263 5.003193 0.000000 10 H 1.087817 2.463596 4.306865 2.495512 0.000000 11 C 3.692137 5.303131 4.634316 2.658928 4.590166 12 H 4.614341 6.007127 4.921729 3.720861 5.570205 13 H 4.053830 5.925292 5.577779 2.462609 4.776430 14 C 4.230055 4.593164 2.664231 4.643422 5.315910 15 H 4.932164 5.557826 3.705817 4.934293 6.013990 16 H 4.870233 4.762415 2.443858 5.588963 5.929568 17 O 4.661184 5.870931 4.822236 4.038432 5.574552 18 S 4.885986 5.550890 4.091699 4.879541 5.857915 19 O 4.859457 5.116282 3.823629 5.301832 5.729187 11 12 13 14 15 11 C 0.000000 12 H 1.084548 0.000000 13 H 1.083265 1.811449 0.000000 14 C 2.885669 2.681923 3.951517 0.000000 15 H 2.694765 2.098039 3.719757 1.083733 0.000000 16 H 3.966942 3.713178 5.028408 1.082708 1.800995 17 O 2.102289 2.159871 2.528740 2.870366 2.775306 18 S 3.115282 3.050802 3.810355 2.325755 2.545510 19 O 4.155288 4.317328 4.808904 3.031964 3.624402 16 17 18 19 16 H 0.000000 17 O 3.705846 0.000000 18 S 2.796322 1.451847 0.000000 19 O 3.172353 2.613076 1.425888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575473 0.8108499 0.6889822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706715996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825836333E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-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=1.04D-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=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43962 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142082 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079201 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209111 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857459 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856491 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846395 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101264 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529711 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826681 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826401 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645434 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808461 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621917 Mulliken charges: 1 1 C -0.058260 2 C -0.243055 3 C 0.191620 4 C -0.142082 5 C -0.079201 6 C -0.209111 7 H 0.142541 8 H 0.161784 9 H 0.143509 10 H 0.153605 11 C -0.101264 12 H 0.151099 13 H 0.147420 14 C -0.529711 15 H 0.173319 16 H 0.173599 17 O -0.645434 18 S 1.191539 19 O -0.621917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081271 3 C 0.191620 4 C -0.142082 5 C 0.064308 6 C -0.055506 11 C 0.197255 14 C -0.182793 17 O -0.645434 18 S 1.191539 19 O -0.621917 APT charges: 1 1 C -0.058260 2 C -0.243055 3 C 0.191620 4 C -0.142082 5 C -0.079201 6 C -0.209111 7 H 0.142541 8 H 0.161784 9 H 0.143509 10 H 0.153605 11 C -0.101264 12 H 0.151099 13 H 0.147420 14 C -0.529711 15 H 0.173319 16 H 0.173599 17 O -0.645434 18 S 1.191539 19 O -0.621917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084281 2 C -0.081271 3 C 0.191620 4 C -0.142082 5 C 0.064308 6 C -0.055506 11 C 0.197255 14 C -0.182793 17 O -0.645434 18 S 1.191539 19 O -0.621917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4324 Y= 1.3991 Z= 2.4963 Tot= 2.8942 N-N= 3.410706715996D+02 E-N=-6.107213405064D+02 KE=-3.438872707002D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.501 5.262 124.261 19.009 1.585 50.929 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005597 0.000008143 -0.000007975 2 6 0.000009550 0.000002035 0.000004745 3 6 -0.000020810 0.000006255 -0.000026725 4 6 -0.000047610 -0.000039766 0.000011047 5 6 0.000012912 0.000005054 0.000012762 6 6 -0.000004132 -0.000013827 0.000001537 7 1 -0.000000080 0.000000378 0.000000400 8 1 -0.000001402 0.000000737 0.000002608 9 1 -0.000000122 0.000000278 0.000000453 10 1 0.000000699 -0.000000310 -0.000000463 11 6 0.000075277 0.000013400 -0.000023014 12 1 -0.000006012 -0.000000776 0.000010088 13 1 -0.000016681 0.000007024 -0.000005268 14 6 0.000028417 0.000012463 -0.000005800 15 1 -0.000005128 -0.000002399 0.000002291 16 1 0.000000545 0.000001016 -0.000006361 17 8 -0.000017122 0.000051274 0.000012615 18 16 -0.000002358 -0.000052000 0.000015538 19 8 -0.000000347 0.000001023 0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075277 RMS 0.000018728 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 0.2659 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 -2.557795 -1.159971 -0.210968 2 6 0 -1.468972 -1.391495 0.562230 3 6 0 -0.531096 -0.325891 0.897390 4 6 0 -0.802213 1.003808 0.370153 5 6 0 -1.974131 1.182905 -0.477651 6 6 0 -2.819646 0.158630 -0.745947 7 1 0 -3.261775 -1.955666 -0.455384 8 1 0 -1.257009 -2.383510 0.959767 9 1 0 -2.147890 2.181195 -0.880140 10 1 0 -3.702864 0.291140 -1.366886 11 6 0 0.105294 2.021958 0.533413 12 1 0 0.842792 2.050878 1.329168 13 1 0 0.040717 2.945021 -0.030610 14 6 0 0.648455 -0.612226 1.552251 15 1 0 1.202067 0.135791 2.108506 16 1 0 0.876412 -1.619618 1.877755 17 8 0 1.709572 1.146755 -0.421169 18 16 0 2.019141 -0.269612 -0.262668 19 8 0 1.773449 -1.369992 -1.138219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355350 0.000000 3 C 2.455943 1.458580 0.000000 4 C 2.846350 2.493780 1.455878 0.000000 5 C 2.429166 2.822069 2.499910 1.457477 0.000000 6 C 1.446885 2.436911 2.858807 2.455614 1.354997 7 H 1.090164 2.137281 3.455831 3.935663 3.392513 8 H 2.135348 1.089521 2.182805 3.468199 3.911489 9 H 3.432084 3.912221 3.472624 2.181816 1.090309 10 H 2.180150 3.397502 3.945603 3.455282 2.138808 11 C 4.215544 3.759096 2.459647 1.373627 2.459730 12 H 4.923978 4.216916 2.779034 2.173041 3.457316 13 H 4.861661 4.629902 3.447755 2.153938 2.713764 14 C 3.699866 2.463919 1.379193 2.472521 3.771068 15 H 4.603859 3.443548 2.164211 2.791499 4.227635 16 H 4.045716 2.698791 2.148471 3.460204 4.639792 17 O 4.855470 4.184845 2.987956 2.637364 3.684314 18 S 4.663020 3.755797 2.802251 3.159446 4.254673 19 O 4.434363 3.661322 3.247273 3.813680 4.582357 6 7 8 9 10 6 C 0.000000 7 H 2.179484 0.000000 8 H 3.437116 2.490941 0.000000 9 H 2.135424 4.305203 5.001545 0.000000 10 H 1.087749 2.464454 4.306886 2.495431 0.000000 11 C 3.696488 5.304372 4.630960 2.664644 4.594446 12 H 4.615209 6.007037 4.920306 3.720512 5.570312 13 H 4.056767 5.924831 5.572986 2.468832 4.779448 14 C 4.231271 4.596230 2.668197 4.641042 5.317087 15 H 4.931795 5.556402 3.703179 4.933346 6.013388 16 H 4.868965 4.762463 2.444937 5.585568 5.928614 17 O 4.647116 5.860075 4.813559 4.020042 5.560659 18 S 4.881681 5.546890 4.086082 4.873590 5.854492 19 O 4.856653 5.114954 3.822622 5.296644 5.727273 11 12 13 14 15 11 C 0.000000 12 H 1.085342 0.000000 13 H 1.083669 1.814336 0.000000 14 C 2.876105 2.679488 3.940660 0.000000 15 H 2.690996 2.098572 3.717032 1.084175 0.000000 16 H 3.957645 3.711418 5.017587 1.082939 1.800211 17 O 2.061775 2.152308 2.484225 2.848573 2.771077 18 S 3.089959 3.049986 3.781782 2.300021 2.540557 19 O 4.133088 4.319314 4.780010 3.013047 3.624236 16 17 18 19 16 H 0.000000 17 O 3.692158 0.000000 18 S 2.776646 1.458441 0.000000 19 O 3.156437 2.617682 1.427512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663648 0.8142131 0.6910839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4363973923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.078118 0.017434 0.037571 Rot= 1.000000 0.000027 -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) = -0.558506528267E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153558 0.000244844 -0.000070204 2 6 0.000211577 0.000175589 0.000195222 3 6 -0.000373905 0.000154489 -0.000592437 4 6 -0.000208168 -0.000815406 -0.000276273 5 6 0.000421378 0.000048749 0.000213562 6 6 -0.000030866 -0.000205349 0.000128348 7 1 0.000001596 0.000005902 0.000008014 8 1 0.000000660 0.000009033 0.000007587 9 1 0.000022828 -0.000003479 0.000007818 10 1 0.000003969 0.000014144 0.000013352 11 6 0.002493321 -0.000861199 -0.001311615 12 1 -0.000194043 0.000063335 0.000016980 13 1 0.000140769 -0.000113061 -0.000125228 14 6 0.001634051 0.000027014 -0.001430023 15 1 -0.000102738 -0.000091845 0.000045795 16 1 0.000041436 -0.000007415 -0.000079628 17 8 -0.002438299 0.001333312 0.001156870 18 16 -0.001207564 -0.000281563 0.001965274 19 8 -0.000262445 0.000302906 0.000126587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493321 RMS 0.000724744 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 = 0.000003112 at pt 43 Maximum DWI gradient std dev = 0.071141537 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.26579 # 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 -2.558449 -1.158618 -0.211047 2 6 0 -1.468215 -1.390208 0.563265 3 6 0 -0.531964 -0.325288 0.893806 4 6 0 -0.801486 0.999398 0.368050 5 6 0 -1.971702 1.182721 -0.476316 6 6 0 -2.819616 0.157977 -0.744974 7 1 0 -3.261604 -1.955370 -0.454629 8 1 0 -1.256810 -2.382345 0.960527 9 1 0 -2.145737 2.180915 -0.878711 10 1 0 -3.702677 0.292769 -1.365524 11 6 0 0.123333 2.012822 0.521609 12 1 0 0.837691 2.052950 1.338506 13 1 0 0.061180 2.932376 -0.049198 14 6 0 0.660186 -0.611939 1.538812 15 1 0 1.198182 0.133642 2.113822 16 1 0 0.882625 -1.619953 1.867050 17 8 0 1.694000 1.153432 -0.413245 18 16 0 2.015070 -0.269490 -0.256278 19 8 0 1.771723 -1.368126 -1.137509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357131 0.000000 3 C 2.453932 1.455980 0.000000 4 C 2.842412 2.488544 1.450466 0.000000 5 C 2.428273 2.820317 2.494828 1.454636 0.000000 6 C 1.444544 2.436114 2.855257 2.453499 1.356921 7 H 1.090216 2.138168 3.453459 3.931874 3.392924 8 H 2.136436 1.089424 2.182049 3.463312 3.909640 9 H 3.430538 3.910403 3.468016 2.181149 1.090230 10 H 2.179128 3.397861 3.942078 3.452754 2.139855 11 C 4.217437 3.757043 2.456563 1.380543 2.464567 12 H 4.924333 4.215868 2.780240 2.176847 3.455947 13 H 4.860544 4.625894 3.442885 2.157475 2.715941 14 C 3.704116 2.467282 1.385432 2.470541 3.769400 15 H 4.602959 3.440352 2.166209 2.792118 4.225819 16 H 4.046271 2.697978 2.150448 3.456042 4.636111 17 O 4.844563 4.174120 2.974880 2.619466 3.666362 18 S 4.659364 3.749791 2.795208 3.151642 4.248727 19 O 4.433127 3.659278 3.243567 3.807004 4.577906 6 7 8 9 10 6 C 0.000000 7 H 2.178506 0.000000 8 H 3.435743 2.490817 0.000000 9 H 2.136417 4.305097 4.999633 0.000000 10 H 1.087680 2.465442 4.306856 2.495224 0.000000 11 C 3.702111 5.306353 4.627628 2.671672 4.599804 12 H 4.616028 6.007178 4.919518 3.719311 5.570005 13 H 4.059604 5.924131 5.568026 2.474525 4.781930 14 C 4.232903 4.599896 2.672756 4.638712 5.318668 15 H 4.931126 5.554332 3.699631 4.932381 6.012452 16 H 4.867267 4.762072 2.445447 5.581826 5.927312 17 O 4.633973 5.850161 4.805857 4.001995 5.547224 18 S 4.878088 5.542998 4.080438 4.868698 5.851426 19 O 4.854221 5.113273 3.821310 5.292368 5.725348 11 12 13 14 15 11 C 0.000000 12 H 1.085928 0.000000 13 H 1.084096 1.817164 0.000000 14 C 2.865708 2.678295 3.929727 0.000000 15 H 2.687333 2.101145 3.715419 1.084421 0.000000 16 H 3.947631 3.711011 5.007044 1.083196 1.798769 17 O 2.019777 2.147331 2.441981 2.827691 2.769815 18 S 3.064755 3.053406 3.756663 2.274935 2.539133 19 O 4.111043 4.325140 4.754440 2.995001 3.627039 16 17 18 19 16 H 0.000000 17 O 3.680998 0.000000 18 S 2.759476 1.467117 0.000000 19 O 3.143452 2.624663 1.429261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746083 0.8173105 0.6929619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7681986652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000214 -0.000115 -0.000107 Rot= 1.000000 0.000021 -0.000001 0.000033 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) = -0.621775075297E-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=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-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=9.73D-06 Max=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-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=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294711 0.000488893 -0.000114825 2 6 0.000362824 0.000413341 0.000400930 3 6 -0.000614938 0.000244152 -0.001211089 4 6 -0.000149273 -0.001589253 -0.000681041 5 6 0.000835382 0.000044249 0.000478661 6 6 -0.000046924 -0.000363835 0.000294481 7 1 0.000007291 0.000008513 0.000014555 8 1 0.000005952 0.000024111 0.000013780 9 1 0.000051334 -0.000007532 0.000028495 10 1 0.000005768 0.000036434 0.000029614 11 6 0.005712897 -0.002447058 -0.003291579 12 1 -0.000309290 0.000102469 0.000107308 13 1 0.000439866 -0.000274801 -0.000378766 14 6 0.003680420 0.000095136 -0.003656472 15 1 -0.000173256 -0.000136390 0.000110434 16 1 0.000122663 -0.000007982 -0.000216034 17 8 -0.006034066 0.003036485 0.002994437 18 16 -0.002951668 -0.000339694 0.004795115 19 8 -0.000650271 0.000672760 0.000281997 ------------------------------------------------------------------- Cartesian Forces: Max 0.006034066 RMS 0.001733495 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 = 0.000004469 at pt 68 Maximum DWI gradient std dev = 0.038889972 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # 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 -2.559248 -1.157160 -0.211293 2 6 0 -1.467366 -1.388831 0.564428 3 6 0 -0.533414 -0.324575 0.890087 4 6 0 -0.801287 0.994677 0.365897 5 6 0 -1.969286 1.182640 -0.474772 6 6 0 -2.819690 0.157038 -0.744005 7 1 0 -3.261258 -1.955217 -0.454123 8 1 0 -1.256497 -2.381226 0.961047 9 1 0 -2.143714 2.180574 -0.877396 10 1 0 -3.702389 0.294274 -1.364433 11 6 0 0.141969 2.003765 0.509895 12 1 0 0.830931 2.056335 1.348426 13 1 0 0.079861 2.920813 -0.065901 14 6 0 0.671995 -0.611522 1.525860 15 1 0 1.193186 0.131164 2.120206 16 1 0 0.887626 -1.620055 1.857975 17 8 0 1.678514 1.161096 -0.405384 18 16 0 2.011338 -0.269738 -0.250145 19 8 0 1.770036 -1.366642 -1.136913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359272 0.000000 3 C 2.451579 1.452915 0.000000 4 C 2.837953 2.482778 1.444630 0.000000 5 C 2.427373 2.818568 2.489230 1.451301 0.000000 6 C 1.441780 2.435260 2.851187 2.451015 1.359240 7 H 1.090266 2.139226 3.450657 3.927565 3.393489 8 H 2.137727 1.089321 2.181215 3.458054 3.907785 9 H 3.428823 3.908574 3.463066 2.180421 1.090139 10 H 2.177881 3.398334 3.938050 3.449782 2.141106 11 C 4.219968 3.755348 2.453946 1.388786 2.470063 12 H 4.924692 4.214972 2.782129 2.180967 3.453782 13 H 4.859619 4.622149 3.438395 2.161682 2.717981 14 C 3.708956 2.470916 1.392680 2.468998 3.768012 15 H 4.601786 3.436476 2.168419 2.793060 4.223831 16 H 4.046861 2.696797 2.152773 3.451891 4.632360 17 O 4.834316 4.164039 2.962783 2.602303 3.648523 18 S 4.656102 3.743966 2.789067 3.144696 4.243256 19 O 4.432083 3.657298 3.240450 3.800786 4.573817 6 7 8 9 10 6 C 0.000000 7 H 2.177300 0.000000 8 H 3.434175 2.490634 0.000000 9 H 2.137624 4.304977 4.997703 0.000000 10 H 1.087622 2.466469 4.306802 2.494955 0.000000 11 C 3.708651 5.308938 4.624650 2.679586 4.605926 12 H 4.616561 6.007308 4.919285 3.717288 5.569152 13 H 4.062718 5.923636 5.563460 2.480073 4.784381 14 C 4.234955 4.603947 2.677676 4.636772 5.320667 15 H 4.930270 5.551778 3.695497 4.931592 6.011320 16 H 4.865445 4.761447 2.445634 5.578177 5.925943 17 O 4.621324 5.840816 4.798902 3.983912 5.534010 18 S 4.874922 5.539198 4.074814 4.864353 5.848625 19 O 4.851965 5.111413 3.819780 5.288434 5.723446 11 12 13 14 15 11 C 0.000000 12 H 1.086539 0.000000 13 H 1.084609 1.819822 0.000000 14 C 2.855318 2.678471 3.919403 0.000000 15 H 2.684175 2.105506 3.714930 1.084652 0.000000 16 H 3.937689 3.711967 4.997326 1.083483 1.796914 17 O 1.977067 2.143758 2.401571 2.808017 2.770363 18 S 3.039903 3.059314 3.734189 2.250522 2.539420 19 O 4.089282 4.333082 4.731388 2.977627 3.631116 16 17 18 19 16 H 0.000000 17 O 3.671934 0.000000 18 S 2.744131 1.477212 0.000000 19 O 3.132447 2.633054 1.431008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823213 0.8202357 0.6946880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0751827321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000156 -0.000094 -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) = -0.749000472450E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000532361 0.000847288 -0.000228894 2 6 0.000581557 0.000766158 0.000711351 3 6 -0.001091557 0.000375359 -0.002088780 4 6 -0.000254547 -0.002697193 -0.001206710 5 6 0.001373322 0.000059479 0.000929321 6 6 -0.000099476 -0.000671767 0.000514683 7 1 0.000019935 0.000007737 0.000017148 8 1 0.000014286 0.000045477 0.000019391 9 1 0.000086776 -0.000015574 0.000054649 10 1 0.000014104 0.000062479 0.000040345 11 6 0.010299676 -0.004610666 -0.006021188 12 1 -0.000490531 0.000191099 0.000280927 13 1 0.000763996 -0.000471003 -0.000666194 14 6 0.006418608 0.000271463 -0.006553507 15 1 -0.000295501 -0.000190168 0.000245386 16 1 0.000198174 -0.000001403 -0.000366779 17 8 -0.010864737 0.005859672 0.005485856 18 16 -0.004977301 -0.000795295 0.008411479 19 8 -0.001164423 0.000966855 0.000421515 ------------------------------------------------------------------- Cartesian Forces: Max 0.010864737 RMS 0.003110129 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 = 0.000004747 at pt 68 Maximum DWI gradient std dev = 0.017226254 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.79730 # 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 -2.560194 -1.155616 -0.211694 2 6 0 -1.466430 -1.387397 0.565707 3 6 0 -0.535361 -0.323868 0.886264 4 6 0 -0.801597 0.989778 0.363696 5 6 0 -1.966901 1.182679 -0.473009 6 6 0 -2.819858 0.155830 -0.743046 7 1 0 -3.260775 -1.955191 -0.453828 8 1 0 -1.256146 -2.380167 0.961406 9 1 0 -2.141847 2.180200 -0.876157 10 1 0 -3.701984 0.295658 -1.363639 11 6 0 0.161128 1.994808 0.498244 12 1 0 0.822762 2.060826 1.358445 13 1 0 0.096735 2.910323 -0.080879 14 6 0 0.683791 -0.610982 1.513411 15 1 0 1.187329 0.128441 2.127231 16 1 0 0.891760 -1.619978 1.850074 17 8 0 1.663152 1.169646 -0.397569 18 16 0 2.007932 -0.270337 -0.244252 19 8 0 1.768383 -1.365480 -1.136409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361761 0.000000 3 C 2.448931 1.449393 0.000000 4 C 2.833099 2.476645 1.438620 0.000000 5 C 2.426501 2.816858 2.483268 1.447488 0.000000 6 C 1.438628 2.434368 2.846698 2.448208 1.361937 7 H 1.090304 2.140447 3.447454 3.922848 3.394216 8 H 2.139212 1.089216 2.180262 3.452594 3.905969 9 H 3.426980 3.906776 3.457930 2.179589 1.090037 10 H 2.176433 3.398934 3.933622 3.446409 2.142554 11 C 4.223124 3.754038 2.451921 1.398223 2.476165 12 H 4.924959 4.214151 2.784640 2.185226 3.450737 13 H 4.858831 4.618653 3.434371 2.166366 2.719764 14 C 3.714303 2.474755 1.400742 2.467925 3.766863 15 H 4.600358 3.431990 2.170770 2.794241 4.221592 16 H 4.047530 2.695321 2.155343 3.447841 4.628558 17 O 4.824732 4.154594 2.951655 2.585897 3.630860 18 S 4.653230 3.738321 2.783751 3.138621 4.238264 19 O 4.431220 3.655365 3.237807 3.795044 4.570073 6 7 8 9 10 6 C 0.000000 7 H 2.175882 0.000000 8 H 3.432438 2.490387 0.000000 9 H 2.139040 4.304859 4.995803 0.000000 10 H 1.087582 2.467538 4.306739 2.494627 0.000000 11 C 3.716035 5.312094 4.622077 2.688316 4.612738 12 H 4.616704 6.007328 4.919545 3.714378 5.567664 13 H 4.065982 5.923275 5.559310 2.485316 4.786670 14 C 4.237352 4.608310 2.682924 4.635187 5.323010 15 H 4.929177 5.548784 3.690912 4.930868 6.009951 16 H 4.863525 4.760659 2.445633 5.574626 5.924533 17 O 4.609181 5.832051 4.792733 3.965889 5.521035 18 S 4.872162 5.535515 4.069300 4.860565 5.846068 19 O 4.849853 5.109413 3.818140 5.284834 5.721532 11 12 13 14 15 11 C 0.000000 12 H 1.087228 0.000000 13 H 1.085218 1.822200 0.000000 14 C 2.844975 2.679904 3.909729 0.000000 15 H 2.681420 2.111410 3.715375 1.084930 0.000000 16 H 3.927842 3.714132 4.988414 1.083820 1.794755 17 O 1.933765 2.141038 2.363030 2.789557 2.772207 18 S 3.015438 3.067179 3.714291 2.226829 2.540934 19 O 4.067787 4.342588 4.710737 2.960937 3.636038 16 17 18 19 16 H 0.000000 17 O 3.664553 0.000000 18 S 2.730123 1.488600 0.000000 19 O 3.122870 2.642693 1.432713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895168 0.8229931 0.6962602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3596493712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000106 -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) = -0.959109769269E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.87D-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=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-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=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=9.96D-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 -0.000883218 0.001320840 -0.000415599 2 6 0.000872730 0.001209027 0.001137117 3 6 -0.001815655 0.000464507 -0.003186477 4 6 -0.000529871 -0.004053195 -0.001903711 5 6 0.002013037 0.000128933 0.001561310 6 6 -0.000193541 -0.001145870 0.000790769 7 1 0.000039923 0.000002598 0.000014411 8 1 0.000024763 0.000068654 0.000020503 9 1 0.000126593 -0.000026937 0.000082321 10 1 0.000029204 0.000091391 0.000043603 11 6 0.016148849 -0.007277429 -0.009405391 12 1 -0.000754187 0.000342541 0.000499633 13 1 0.001095647 -0.000679576 -0.000954521 14 6 0.009746011 0.000514639 -0.009940503 15 1 -0.000468233 -0.000263013 0.000432733 16 1 0.000264687 0.000008129 -0.000516681 17 8 -0.016794555 0.009890472 0.008525087 18 16 -0.007125742 -0.001762684 0.012673979 19 8 -0.001796443 0.001166975 0.000541417 ------------------------------------------------------------------- Cartesian Forces: Max 0.016794555 RMS 0.004814600 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 = 0.000003842 at pt 69 Maximum DWI gradient std dev = 0.009246303 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # 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 -2.561269 -1.154013 -0.212207 2 6 0 -1.465427 -1.385939 0.567083 3 6 0 -0.537622 -0.323311 0.882408 4 6 0 -0.802262 0.984880 0.361389 5 6 0 -1.964553 1.182837 -0.471073 6 6 0 -2.820099 0.154413 -0.742085 7 1 0 -3.260182 -1.955265 -0.453694 8 1 0 -1.255800 -2.379198 0.961633 9 1 0 -2.140105 2.179813 -0.875009 10 1 0 -3.701479 0.296952 -1.363097 11 6 0 0.180684 1.985898 0.486634 12 1 0 0.813443 2.066190 1.368097 13 1 0 0.112039 2.900784 -0.094336 14 6 0 0.695468 -0.610375 1.501420 15 1 0 1.180943 0.125491 2.134442 16 1 0 0.895320 -1.619821 1.842964 17 8 0 1.647880 1.178965 -0.389803 18 16 0 2.004804 -0.271228 -0.238544 19 8 0 1.766744 -1.364557 -1.135971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364534 0.000000 3 C 2.446097 1.445486 0.000000 4 C 2.828070 2.470401 1.432780 0.000000 5 C 2.425685 2.815228 2.477201 1.443295 0.000000 6 C 1.435180 2.433464 2.841989 2.445199 1.364941 7 H 1.090322 2.141790 3.443947 3.917931 3.395091 8 H 2.140848 1.089117 2.179157 3.447174 3.904237 9 H 3.425066 3.905049 3.452838 2.178616 1.089928 10 H 2.174840 3.399655 3.928996 3.442755 2.144158 11 C 4.226786 3.753057 2.450520 1.408512 2.482770 12 H 4.925012 4.213320 2.787649 2.189337 3.446755 13 H 4.858173 4.615395 3.430871 2.171248 2.721305 14 C 3.719999 2.478700 1.409288 2.467327 3.765906 15 H 4.598700 3.426997 2.173127 2.795598 4.219103 16 H 4.048297 2.693640 2.157992 3.444026 4.624774 17 O 4.815730 4.145726 2.941390 2.570049 3.613349 18 S 4.650701 3.732843 2.779060 3.133264 4.233694 19 O 4.430504 3.653461 3.235452 3.789687 4.566605 6 7 8 9 10 6 C 0.000000 7 H 2.174301 0.000000 8 H 3.430579 2.490064 0.000000 9 H 2.140631 4.304759 4.993979 0.000000 10 H 1.087568 2.468652 4.306681 2.494250 0.000000 11 C 3.724082 5.315688 4.619867 2.697728 4.620090 12 H 4.616318 6.007116 4.920208 3.710510 5.565443 13 H 4.069344 5.923025 5.555561 2.490261 4.788801 14 C 4.239980 4.612848 2.688410 4.633900 5.325584 15 H 4.927838 5.545411 3.686009 4.930152 6.008347 16 H 4.861556 4.759764 2.445549 5.571212 5.923125 17 O 4.597461 5.823792 4.787301 3.947905 5.508257 18 S 4.869744 5.531938 4.063926 4.857258 5.843724 19 O 4.847840 5.107291 3.816439 5.281489 5.719586 11 12 13 14 15 11 C 0.000000 12 H 1.088030 0.000000 13 H 1.085935 1.824069 0.000000 14 C 2.834682 2.682478 3.900649 0.000000 15 H 2.678975 2.118644 3.716485 1.085311 0.000000 16 H 3.918105 3.717375 4.980214 1.084240 1.792388 17 O 1.889960 2.138613 2.326106 2.772282 2.774824 18 S 2.991307 3.076388 3.696622 2.203827 2.543068 19 O 4.046478 4.353064 4.692141 2.944869 3.641291 16 17 18 19 16 H 0.000000 17 O 3.658524 0.000000 18 S 2.717045 1.501111 0.000000 19 O 3.114256 2.653375 1.434369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962454 0.8256110 0.6976965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6264842628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000067 -0.000058 -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) = -0.126591849146E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=7.08D-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=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-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 -0.001323491 0.001854638 -0.000642048 2 6 0.001204088 0.001675650 0.001642745 3 6 -0.002637342 0.000382123 -0.004368279 4 6 -0.000888402 -0.005416022 -0.002778287 5 6 0.002687547 0.000268416 0.002309293 6 6 -0.000320157 -0.001726576 0.001107530 7 1 0.000064622 -0.000006570 0.000007358 8 1 0.000032773 0.000088565 0.000017725 9 1 0.000166519 -0.000038802 0.000107760 10 1 0.000050051 0.000121652 0.000039592 11 6 0.022706936 -0.010242149 -0.013150777 12 1 -0.001073156 0.000537785 0.000706446 13 1 0.001401660 -0.000874819 -0.001213084 14 6 0.013276320 0.000768007 -0.013471239 15 1 -0.000659702 -0.000351123 0.000624141 16 1 0.000330386 0.000015438 -0.000668199 17 8 -0.023304111 0.014781928 0.011829810 18 16 -0.009208580 -0.003148929 0.017242072 19 8 -0.002505960 0.001310787 0.000657442 ------------------------------------------------------------------- Cartesian Forces: Max 0.023304111 RMS 0.006695088 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 = 0.000001528 at pt 71 Maximum DWI gradient std dev = 0.005917146 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.32893 # 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 -2.562448 -1.152385 -0.212778 2 6 0 -1.464394 -1.384495 0.568532 3 6 0 -0.539980 -0.323029 0.878589 4 6 0 -0.803079 0.980170 0.358920 5 6 0 -1.962255 1.183104 -0.469016 6 6 0 -2.820392 0.152870 -0.741110 7 1 0 -3.259510 -1.955416 -0.453673 8 1 0 -1.255501 -2.378333 0.961769 9 1 0 -2.138459 2.179434 -0.873945 10 1 0 -3.700894 0.298196 -1.362750 11 6 0 0.200502 1.976932 0.475018 12 1 0 0.803287 2.072154 1.376948 13 1 0 0.126077 2.892000 -0.106539 14 6 0 0.706929 -0.609746 1.489787 15 1 0 1.174382 0.122343 2.141395 16 1 0 0.898621 -1.619668 1.836238 17 8 0 1.632646 1.188909 -0.382075 18 16 0 2.001883 -0.272342 -0.232945 19 8 0 1.765096 -1.363778 -1.135567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367495 0.000000 3 C 2.443213 1.441314 0.000000 4 C 2.823119 2.464328 1.427447 0.000000 5 C 2.424953 2.813705 2.471304 1.438871 0.000000 6 C 1.431558 2.432567 2.837285 2.442139 1.368143 7 H 1.090315 2.143198 3.440270 3.913058 3.396088 8 H 2.142572 1.089029 2.177880 3.442041 3.902624 9 H 3.423145 3.903421 3.448019 2.177482 1.089811 10 H 2.173172 3.400475 3.924398 3.438977 2.145853 11 C 4.230789 3.752308 2.449695 1.419222 2.489756 12 H 4.924739 4.212403 2.790991 2.192995 3.441834 13 H 4.857623 4.612346 3.427904 2.176024 2.722655 14 C 3.725857 2.482658 1.417939 2.467148 3.765072 15 H 4.596843 3.421637 2.175333 2.797041 4.216392 16 H 4.049174 2.691881 2.160540 3.440553 4.621075 17 O 4.807196 4.137357 2.931815 2.554487 3.595958 18 S 4.648440 3.727509 2.774733 3.128402 4.229473 19 O 4.429882 3.651573 3.233165 3.784588 4.563337 6 7 8 9 10 6 C 0.000000 7 H 2.172628 0.000000 8 H 3.428653 2.489656 0.000000 9 H 2.142345 4.304692 4.992263 0.000000 10 H 1.087584 2.469819 4.306638 2.493831 0.000000 11 C 3.732556 5.319541 4.617922 2.707664 4.627789 12 H 4.615287 6.006565 4.921160 3.705658 5.562420 13 H 4.072738 5.922850 5.552157 2.494952 4.790782 14 C 4.242697 4.617414 2.694037 4.632816 5.328248 15 H 4.926255 5.541739 3.680928 4.929383 6.006519 16 H 4.859595 4.758831 2.445508 5.567955 5.921761 17 O 4.586048 5.815936 4.782523 3.929925 5.495611 18 S 4.867584 5.528446 4.058705 4.854329 5.841544 19 O 4.845876 5.105064 3.814727 5.278308 5.717588 11 12 13 14 15 11 C 0.000000 12 H 1.088988 0.000000 13 H 1.086783 1.825238 0.000000 14 C 2.824381 2.686002 3.892026 0.000000 15 H 2.676706 2.126936 3.717950 1.085845 0.000000 16 H 3.908429 3.721503 4.972560 1.084766 1.789907 17 O 1.845704 2.135912 2.290456 2.756080 2.777674 18 S 2.967392 3.086268 3.680718 2.181411 2.545197 19 O 4.025206 4.363879 4.675140 2.929294 3.646365 16 17 18 19 16 H 0.000000 17 O 3.653466 0.000000 18 S 2.704439 1.514540 0.000000 19 O 3.106104 2.664866 1.435976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026056 0.8281293 0.6990246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8823960931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000040 -0.000047 -0.000011 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) = -0.167239351843E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-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=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-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 -0.001787162 0.002350227 -0.000842979 2 6 0.001502832 0.002074298 0.002152260 3 6 -0.003289170 0.000031462 -0.005439169 4 6 -0.001131766 -0.006467460 -0.003779503 5 6 0.003287680 0.000463506 0.003055118 6 6 -0.000454798 -0.002284154 0.001435559 7 1 0.000089234 -0.000018197 -0.000001425 8 1 0.000033270 0.000100570 0.000013567 9 1 0.000201384 -0.000047444 0.000128579 10 1 0.000073785 0.000151485 0.000031147 11 6 0.029063832 -0.013228927 -0.016818071 12 1 -0.001393253 0.000736444 0.000834752 13 1 0.001650343 -0.001035941 -0.001416312 14 6 0.016472958 0.000973738 -0.016751907 15 1 -0.000824957 -0.000444575 0.000760283 16 1 0.000405861 0.000015990 -0.000826102 17 8 -0.029602517 0.019845039 0.014991910 18 16 -0.011064591 -0.004681344 0.021685025 19 8 -0.003232966 0.001465284 0.000787268 ------------------------------------------------------------------- Cartesian Forces: Max 0.029602517 RMS 0.008518133 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 = 0.000003347 at pt 27 Maximum DWI gradient std dev = 0.004612106 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.59476 # 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 -2.563700 -1.150770 -0.213355 2 6 0 -1.463375 -1.383100 0.570027 3 6 0 -0.542230 -0.323104 0.874855 4 6 0 -0.803847 0.975788 0.356247 5 6 0 -1.960031 1.183462 -0.466888 6 6 0 -2.820716 0.151283 -0.740109 7 1 0 -3.258793 -1.955623 -0.453720 8 1 0 -1.255294 -2.377581 0.961855 9 1 0 -2.136885 2.179085 -0.872943 10 1 0 -3.700243 0.299427 -1.362536 11 6 0 0.220453 1.967802 0.463347 12 1 0 0.792615 2.078448 1.384648 13 1 0 0.139121 2.883778 -0.117752 14 6 0 0.718111 -0.609130 1.478383 15 1 0 1.167949 0.119027 2.147727 16 1 0 0.901943 -1.619580 1.829531 17 8 0 1.617410 1.199339 -0.374371 18 16 0 1.999093 -0.273608 -0.227370 19 8 0 1.763412 -1.363050 -1.135167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370540 0.000000 3 C 2.440405 1.437018 0.000000 4 C 2.818471 2.458665 1.422856 0.000000 5 C 2.424322 2.812313 2.465801 1.434378 0.000000 6 C 1.427890 2.431700 2.832782 2.439173 1.371431 7 H 1.090283 2.144613 3.436560 3.908450 3.397177 8 H 2.144321 1.088953 2.176443 3.437390 3.901152 9 H 3.421281 3.901916 3.443643 2.176194 1.089690 10 H 2.171501 3.401364 3.920014 3.435228 2.147567 11 C 4.234964 3.751693 2.449341 1.429948 2.497005 12 H 4.924055 4.211344 2.794486 2.195941 3.436021 13 H 4.857156 4.609478 3.425435 2.180434 2.723860 14 C 3.731707 2.486569 1.426365 2.467288 3.764294 15 H 4.594812 3.416049 2.177245 2.798468 4.213489 16 H 4.050167 2.690168 2.162843 3.437473 4.617519 17 O 4.799023 4.129421 2.922746 2.538949 3.578672 18 S 4.646363 3.722298 2.770500 3.123791 4.225527 19 O 4.429300 3.649691 3.230737 3.779589 4.560191 6 7 8 9 10 6 C 0.000000 7 H 2.170941 0.000000 8 H 3.426716 2.489158 0.000000 9 H 2.144120 4.304676 4.990680 0.000000 10 H 1.087626 2.471047 4.306616 2.493373 0.000000 11 C 3.741223 5.323478 4.616133 2.717968 4.635642 12 H 4.613536 6.005600 4.922283 3.699840 5.558571 13 H 4.076088 5.922711 5.549040 2.499422 4.792607 14 C 4.245378 4.621886 2.699731 4.631834 5.330868 15 H 4.924438 5.537846 3.675792 4.928511 6.004481 16 H 4.857695 4.757928 2.445628 5.564863 5.920473 17 O 4.574839 5.808394 4.778314 3.911932 5.483042 18 S 4.865593 5.525013 4.053639 4.851679 5.839470 19 O 4.843914 5.102750 3.813051 5.275206 5.715510 11 12 13 14 15 11 C 0.000000 12 H 1.090141 0.000000 13 H 1.087798 1.825600 0.000000 14 C 2.813990 2.690244 3.883720 0.000000 15 H 2.674483 2.136001 3.719507 1.086548 0.000000 16 H 3.898743 3.726297 4.965284 1.085407 1.787390 17 O 1.801054 2.132432 2.255776 2.740802 2.780301 18 S 2.943564 3.096184 3.666142 2.159417 2.546772 19 O 4.003816 4.374451 4.659292 2.914051 3.650824 16 17 18 19 16 H 0.000000 17 O 3.649025 0.000000 18 S 2.691881 1.528680 0.000000 19 O 3.097963 2.676932 1.437541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087155 0.8305895 0.7002740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1342765178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000022 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) = -0.216850718741E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=5.75D-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=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.49D-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 -0.002198463 0.002716172 -0.000954242 2 6 0.001695198 0.002326436 0.002585258 3 6 -0.003545363 -0.000580054 -0.006253491 4 6 -0.001072980 -0.007001747 -0.004814755 5 6 0.003717579 0.000679675 0.003679860 6 6 -0.000570192 -0.002685318 0.001744736 7 1 0.000108619 -0.000029902 -0.000008766 8 1 0.000023040 0.000102342 0.000011404 9 1 0.000226967 -0.000049911 0.000144620 10 1 0.000096692 0.000179250 0.000022627 11 6 0.034302002 -0.015935865 -0.019967905 12 1 -0.001656322 0.000896327 0.000842271 13 1 0.001817178 -0.001149734 -0.001549285 14 6 0.018898931 0.001087096 -0.019477163 15 1 -0.000926558 -0.000531380 0.000801801 16 1 0.000496854 0.000007263 -0.000990151 17 8 -0.034890071 0.024324424 0.017604355 18 16 -0.012603838 -0.006054082 0.025632813 19 8 -0.003919273 0.001699008 0.000946014 ------------------------------------------------------------------- Cartesian Forces: Max 0.034890071 RMS 0.010055901 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 = 0.000005476 at pt 28 Maximum DWI gradient std dev = 0.003855016 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 1.86060 # 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 -2.565003 -1.149197 -0.213892 2 6 0 -1.462407 -1.381785 0.571547 3 6 0 -0.544216 -0.323567 0.871213 4 6 0 -0.804393 0.971804 0.353338 5 6 0 -1.957893 1.183897 -0.464724 6 6 0 -2.821055 0.149728 -0.739070 7 1 0 -3.258060 -1.955868 -0.453797 8 1 0 -1.255214 -2.376946 0.961932 9 1 0 -2.135371 2.178787 -0.871970 10 1 0 -3.699541 0.300679 -1.362398 11 6 0 0.240406 1.958437 0.451589 12 1 0 0.781715 2.084837 1.390953 13 1 0 0.151352 2.875977 -0.128196 14 6 0 0.728999 -0.608556 1.467071 15 1 0 1.161874 0.115558 2.153181 16 1 0 0.905505 -1.619600 1.822562 17 8 0 1.602161 1.210128 -0.366696 18 16 0 1.996363 -0.274969 -0.221733 19 8 0 1.761667 -1.362288 -1.134742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373582 0.000000 3 C 2.437765 1.432725 0.000000 4 C 2.814275 2.453565 1.419110 0.000000 5 C 2.423804 2.811065 2.460825 1.429956 0.000000 6 C 1.424283 2.430879 2.828607 2.436410 1.374707 7 H 1.090230 2.145990 3.432931 3.904257 3.398335 8 H 2.146037 1.088887 2.174882 3.433330 3.899834 9 H 3.419522 3.900551 3.439803 2.174786 1.089566 10 H 2.169881 3.402293 3.915965 3.431624 2.149240 11 C 4.239171 3.751139 2.449339 1.440383 2.504408 12 H 4.922908 4.210104 2.797969 2.198005 3.429385 13 H 4.856743 4.606777 3.423407 2.184307 2.724940 14 C 3.737429 2.490403 1.434343 2.467636 3.763524 15 H 4.592630 3.410345 2.178764 2.799785 4.210430 16 H 4.051278 2.688606 2.164822 3.434784 4.614144 17 O 4.791140 4.121880 2.914031 2.523242 3.561501 18 S 4.644394 3.717179 2.766122 3.119196 4.221786 19 O 4.428707 3.647802 3.227986 3.774524 4.557094 6 7 8 9 10 6 C 0.000000 7 H 2.169307 0.000000 8 H 3.424814 2.488571 0.000000 9 H 2.145904 4.304727 4.989246 0.000000 10 H 1.087686 2.472340 4.306613 2.492878 0.000000 11 C 3.749885 5.327361 4.614421 2.728494 4.643479 12 H 4.611030 6.004181 4.923479 3.693107 5.553901 13 H 4.079314 5.922570 5.546170 2.503672 4.794246 14 C 4.247934 4.626189 2.705452 4.630876 5.333345 15 H 4.922399 5.533802 3.670690 4.927502 6.002243 16 H 4.855897 4.757117 2.446010 5.561940 5.919281 17 O 4.563765 5.801110 4.774615 3.893938 5.470518 18 S 4.863694 5.521616 4.048719 4.849222 5.837449 19 O 4.841910 5.100361 3.811449 5.272113 5.713325 11 12 13 14 15 11 C 0.000000 12 H 1.091512 0.000000 13 H 1.089018 1.825123 0.000000 14 C 2.803459 2.694983 3.875632 0.000000 15 H 2.672213 2.145593 3.720988 1.087413 0.000000 16 H 3.888994 3.731549 4.958267 1.086158 1.784883 17 O 1.756114 2.127810 2.221887 2.726302 2.782394 18 S 2.919734 3.105608 3.652571 2.137650 2.547370 19 O 3.982197 4.384302 4.644258 2.898956 3.654342 16 17 18 19 16 H 0.000000 17 O 3.644933 0.000000 18 S 2.679019 1.543347 0.000000 19 O 3.089476 2.689360 1.439073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146896 0.8330281 0.7014701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3880412486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000020 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) = -0.273367585296E-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=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-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=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-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 -0.002505001 0.002906492 -0.000940371 2 6 0.001742830 0.002394728 0.002890116 3 6 -0.003328532 -0.001348469 -0.006773185 4 6 -0.000638564 -0.007013864 -0.005787156 5 6 0.003935431 0.000881659 0.004108859 6 6 -0.000648520 -0.002852263 0.002015704 7 1 0.000119001 -0.000039146 -0.000012060 8 1 0.000001596 0.000094229 0.000014096 9 1 0.000241152 -0.000045183 0.000157439 10 1 0.000115383 0.000203787 0.000018126 11 6 0.037769859 -0.018069743 -0.022268236 12 1 -0.001822134 0.000990398 0.000727339 13 1 0.001887133 -0.001208656 -0.001609145 14 6 0.020364010 0.001082328 -0.021492181 15 1 -0.000948553 -0.000602358 0.000742788 16 1 0.000600782 -0.000011532 -0.001153001 17 8 -0.038562210 0.027642897 0.019356406 18 16 -0.013797463 -0.007059370 0.028863692 19 8 -0.004526201 0.002054067 0.001140771 ------------------------------------------------------------------- Cartesian Forces: Max 0.038562210 RMS 0.011151568 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 = 0.000006622 at pt 28 Maximum DWI gradient std dev = 0.003237828 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.12644 # 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 -2.566341 -1.147683 -0.214350 2 6 0 -1.461519 -1.380572 0.573080 3 6 0 -0.545833 -0.324416 0.867633 4 6 0 -0.804587 0.968214 0.350163 5 6 0 -1.955847 1.184396 -0.462547 6 6 0 -2.821400 0.148260 -0.737976 7 1 0 -3.257346 -1.956135 -0.453872 8 1 0 -1.255300 -2.376431 0.962042 9 1 0 -2.133909 2.178558 -0.870989 10 1 0 -3.698799 0.301981 -1.362281 11 6 0 0.260227 1.948823 0.439733 12 1 0 0.770821 2.091139 1.395724 13 1 0 0.162846 2.868516 -0.138043 14 6 0 0.739628 -0.608054 1.455706 15 1 0 1.156313 0.111932 2.157598 16 1 0 0.909476 -1.619766 1.815106 17 8 0 1.586928 1.221166 -0.359076 18 16 0 1.993626 -0.276386 -0.215944 19 8 0 1.759828 -1.361416 -1.134264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376560 0.000000 3 C 2.435346 1.428533 0.000000 4 C 2.810600 2.449091 1.416200 0.000000 5 C 2.423406 2.809972 2.456427 1.425703 0.000000 6 C 1.420812 2.430118 2.824820 2.433907 1.377905 7 H 1.090162 2.147300 3.429458 3.900553 3.399546 8 H 2.147685 1.088830 2.173251 3.429896 3.898680 9 H 3.417901 3.899339 3.436520 2.173301 1.089444 10 H 2.168348 3.403239 3.912299 3.428235 2.150828 11 C 4.243308 3.750608 2.449581 1.450326 2.511860 12 H 4.921276 4.208665 2.801315 2.199107 3.421998 13 H 4.856351 4.604238 3.421758 2.187561 2.725880 14 C 3.742956 2.494165 1.441766 2.468086 3.762732 15 H 4.590307 3.404601 2.179842 2.800923 4.207241 16 H 4.052513 2.687277 2.166463 3.432450 4.610977 17 O 4.783517 4.114727 2.905565 2.507259 3.544476 18 S 4.642464 3.712117 2.761394 3.114403 4.218179 19 O 4.428055 3.645884 3.224753 3.769208 4.553966 6 7 8 9 10 6 C 0.000000 7 H 2.167774 0.000000 8 H 3.422980 2.487900 0.000000 9 H 2.147661 4.304856 4.987973 0.000000 10 H 1.087758 2.473698 4.306629 2.492346 0.000000 11 C 3.758384 5.331092 4.612748 2.739097 4.651154 12 H 4.607766 6.002296 4.924675 3.685524 5.548440 13 H 4.082333 5.922392 5.543536 2.507656 4.795641 14 C 4.250314 4.630293 2.711199 4.629895 5.335621 15 H 4.920149 5.529653 3.665676 4.926341 5.999815 16 H 4.854233 4.756449 2.446736 5.559187 5.918201 17 O 4.552806 5.794067 4.771405 3.875987 5.458043 18 S 4.861823 5.518231 4.043928 4.846894 5.835436 19 O 4.839816 5.097907 3.809954 5.268958 5.710998 11 12 13 14 15 11 C 0.000000 12 H 1.093106 0.000000 13 H 1.090479 1.823840 0.000000 14 C 2.792785 2.700039 3.867719 0.000000 15 H 2.669868 2.155531 3.722324 1.088420 0.000000 16 H 3.879176 3.737101 4.951457 1.087005 1.782416 17 O 1.711057 2.121841 2.188750 2.712452 2.783788 18 S 2.895884 3.114146 3.639813 2.115875 2.546681 19 O 3.960297 4.393076 4.629810 2.883801 3.656684 16 17 18 19 16 H 0.000000 17 O 3.641003 0.000000 18 S 2.665561 1.558382 0.000000 19 O 3.080362 2.701951 1.440577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206315 0.8354758 0.7026325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6483489025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 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) = -0.334109721538E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-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=8.49D-09 Max=6.42D-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 -0.002686413 0.002922408 -0.000797244 2 6 0.001648006 0.002282818 0.003050216 3 6 -0.002694917 -0.002138990 -0.007044663 4 6 0.000121923 -0.006641497 -0.006623137 5 6 0.003951859 0.001044131 0.004318814 6 6 -0.000684556 -0.002772240 0.002241614 7 1 0.000118347 -0.000043795 -0.000009669 8 1 -0.000029334 0.000078484 0.000023360 9 1 0.000243734 -0.000033903 0.000169234 10 1 0.000127537 0.000224282 0.000020600 11 6 0.039116668 -0.019362295 -0.023507316 12 1 -0.001875677 0.001011153 0.000520608 13 1 0.001853785 -0.001208544 -0.001601014 14 6 0.020890362 0.000949719 -0.022763255 15 1 -0.000894900 -0.000653383 0.000602623 16 1 0.000708568 -0.000039681 -0.001303372 17 8 -0.040240484 0.029462788 0.020044790 18 16 -0.014636627 -0.007620773 0.031288680 19 8 -0.005037880 0.002539319 0.001369130 ------------------------------------------------------------------- Cartesian Forces: Max 0.040240484 RMS 0.011724230 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 = 0.000007114 at pt 19 Maximum DWI gradient std dev = 0.002856332 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.39228 # 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 -2.567712 -1.146232 -0.214697 2 6 0 -1.460728 -1.379480 0.574626 3 6 0 -0.547008 -0.325637 0.864043 4 6 0 -0.804332 0.964962 0.346676 5 6 0 -1.953880 1.184953 -0.460365 6 6 0 -2.821745 0.146921 -0.736803 7 1 0 -3.256682 -1.956403 -0.453910 8 1 0 -1.255588 -2.376035 0.962228 9 1 0 -2.132490 2.178414 -0.869954 10 1 0 -3.698028 0.303367 -1.362130 11 6 0 0.279760 1.939006 0.427791 12 1 0 0.760093 2.097235 1.398914 13 1 0 0.173598 2.861371 -0.147433 14 6 0 0.750084 -0.607657 1.444120 15 1 0 1.151370 0.108118 2.160888 16 1 0 0.913995 -1.620124 1.806964 17 8 0 1.571780 1.232357 -0.351571 18 16 0 1.990823 -0.277839 -0.209894 19 8 0 1.757853 -1.360357 -1.133705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379438 0.000000 3 C 2.433166 1.424511 0.000000 4 C 2.807452 2.445245 1.414047 0.000000 5 C 2.423131 2.809042 2.452595 1.421678 0.000000 6 C 1.417523 2.429426 2.821426 2.431680 1.380984 7 H 1.090082 2.148529 3.426183 3.897349 3.400802 8 H 2.149241 1.088779 2.171603 3.427068 3.897694 9 H 3.416439 3.898293 3.433769 2.171787 1.089326 10 H 2.166923 3.404190 3.909017 3.425083 2.152307 11 C 4.247302 3.750094 2.449993 1.459657 2.519238 12 H 4.919156 4.207023 2.804444 2.199244 3.413916 13 H 4.855944 4.601870 3.420435 2.190174 2.726622 14 C 3.748267 2.497883 1.448611 2.468547 3.761905 15 H 4.587849 3.398857 2.180467 2.801842 4.203940 16 H 4.053884 2.686239 2.167794 3.430417 4.608030 17 O 4.776171 4.107997 2.897296 2.490975 3.527656 18 S 4.640514 3.707060 2.756123 3.109215 4.214638 19 O 4.427294 3.643902 3.220874 3.763433 4.550709 6 7 8 9 10 6 C 0.000000 7 H 2.166372 0.000000 8 H 3.421236 2.487150 0.000000 9 H 2.149364 4.305069 4.986869 0.000000 10 H 1.087834 2.475118 4.306663 2.491776 0.000000 11 C 3.766587 5.334607 4.611127 2.749619 4.658533 12 H 4.603756 5.999951 4.925831 3.677144 5.542216 13 H 4.085055 5.922136 5.541150 2.511276 4.796703 14 C 4.252502 4.634200 2.717002 4.628862 5.337668 15 H 4.917698 5.525426 3.660771 4.925024 5.997202 16 H 4.852726 4.755963 2.447871 5.556605 5.917240 17 O 4.541985 5.787288 4.768707 3.858155 5.445651 18 S 4.859924 5.514837 4.039243 4.844643 5.833393 19 O 4.837575 5.095386 3.808590 5.265666 5.708484 11 12 13 14 15 11 C 0.000000 12 H 1.094914 0.000000 13 H 1.092205 1.821832 0.000000 14 C 2.782017 2.705288 3.859992 0.000000 15 H 2.667485 2.165707 3.723545 1.089550 0.000000 16 H 3.869338 3.742852 4.944862 1.087939 1.780007 17 O 1.666155 2.114485 2.156449 2.699137 2.784440 18 S 2.872069 3.121528 3.627789 2.093795 2.544455 19 O 3.938124 4.400525 4.615797 2.868333 3.657674 16 17 18 19 16 H 0.000000 17 O 3.637114 0.000000 18 S 2.651227 1.573646 0.000000 19 O 3.070360 2.714502 1.442063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266390 0.8379608 0.7037753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9188278556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 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) = -0.396122624748E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-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=7.73D-09 Max=6.37D-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 -0.002744976 0.002792986 -0.000539450 2 6 0.001437784 0.002018872 0.003071065 3 6 -0.001763875 -0.002840576 -0.007146783 4 6 0.001083782 -0.006064022 -0.007276573 5 6 0.003803168 0.001150987 0.004318899 6 6 -0.000681237 -0.002474708 0.002423644 7 1 0.000105901 -0.000042263 -0.000000596 8 1 -0.000066794 0.000057947 0.000040051 9 1 0.000235565 -0.000017525 0.000182079 10 1 0.000131604 0.000240211 0.000031822 11 6 0.038192560 -0.019576349 -0.023555082 12 1 -0.001822361 0.000965788 0.000267622 13 1 0.001717349 -0.001147308 -0.001533101 14 6 0.020601106 0.000690619 -0.023314597 15 1 -0.000781073 -0.000684880 0.000410926 16 1 0.000808312 -0.000076391 -0.001429390 17 8 -0.039704516 0.029625366 0.019539732 18 16 -0.015097253 -0.007757791 0.032889010 19 8 -0.005455044 0.003139038 0.001620721 ------------------------------------------------------------------- Cartesian Forces: Max 0.039704516 RMS 0.011742473 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= -0.0023311344 Current lowest Hessian eigenvalue = 0.0002839676 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007326 at pt 19 Maximum DWI gradient std dev = 0.002620209 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 2.65811 # 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 -2.569122 -1.144838 -0.214894 2 6 0 -1.460047 -1.378525 0.576193 3 6 0 -0.547678 -0.327226 0.860330 4 6 0 -0.803546 0.961947 0.342803 5 6 0 -1.951971 1.185563 -0.458171 6 6 0 -2.822088 0.145745 -0.735512 7 1 0 -3.256111 -1.956644 -0.453869 8 1 0 -1.256124 -2.375762 0.962546 9 1 0 -2.131108 2.178377 -0.868800 10 1 0 -3.697240 0.304876 -1.361878 11 6 0 0.298796 1.929101 0.415801 12 1 0 0.749617 2.103061 1.400539 13 1 0 0.183519 2.854563 -0.156495 14 6 0 0.760506 -0.607412 1.432091 15 1 0 1.147115 0.104038 2.162991 16 1 0 0.919205 -1.620740 1.797906 17 8 0 1.556842 1.243610 -0.344283 18 16 0 1.987890 -0.279324 -0.203440 19 8 0 1.755676 -1.359016 -1.133030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382200 0.000000 3 C 2.431220 1.420697 0.000000 4 C 2.804787 2.441982 1.412540 0.000000 5 C 2.422979 2.808281 2.449288 1.417901 0.000000 6 C 1.414440 2.428812 2.818396 2.429704 1.383923 7 H 1.089996 2.149674 3.423118 3.894604 3.402097 8 H 2.150698 1.088731 2.169987 3.424794 3.896880 9 H 3.415144 3.897420 3.431499 2.170277 1.089214 10 H 2.165616 3.405141 3.906085 3.422154 2.153662 11 C 4.251098 3.749619 2.450538 1.468289 2.526386 12 H 4.916554 4.205188 2.807329 2.198468 3.405170 13 H 4.855477 4.599693 3.419410 2.192166 2.727066 14 C 3.753374 2.501606 1.454910 2.468947 3.761035 15 H 4.585242 3.393113 2.180651 2.802530 4.200538 16 H 4.055401 2.685534 2.168865 3.428625 4.605309 17 O 4.769172 4.101766 2.889225 2.474439 3.511140 18 S 4.638491 3.701937 2.750092 3.103425 4.211090 19 O 4.426366 3.641798 3.216134 3.756936 4.547192 6 7 8 9 10 6 C 0.000000 7 H 2.165119 0.000000 8 H 3.419597 2.486331 0.000000 9 H 2.151003 4.305369 4.985941 0.000000 10 H 1.087909 2.476600 4.306717 2.491165 0.000000 11 C 3.774360 5.337856 4.609615 2.759849 4.665463 12 H 4.599008 5.997157 4.926936 3.667990 5.535246 13 H 4.087374 5.921757 5.539055 2.514379 4.797306 14 C 4.254496 4.637941 2.722928 4.627759 5.339479 15 H 4.915041 5.521120 3.655959 4.923554 5.994398 16 H 4.851387 4.755691 2.449478 5.554190 5.916400 17 O 4.531379 5.780843 4.766596 3.840557 5.433424 18 S 4.857949 5.511412 4.034625 4.842431 5.831292 19 O 4.835106 5.092782 3.807381 5.262134 5.705716 11 12 13 14 15 11 C 0.000000 12 H 1.096910 0.000000 13 H 1.094208 1.819224 0.000000 14 C 2.771267 2.710678 3.852505 0.000000 15 H 2.665178 2.176105 3.724772 1.090798 0.000000 16 H 3.859598 3.748780 4.938548 1.088962 1.777663 17 O 1.621822 2.105866 2.125194 2.686250 2.784407 18 S 2.848445 3.127591 3.616518 2.071008 2.540445 19 O 3.915749 4.406484 4.602124 2.852213 3.657134 16 17 18 19 16 H 0.000000 17 O 3.633188 0.000000 18 S 2.635691 1.589014 0.000000 19 O 3.059178 2.726778 1.443536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328135 0.8405124 0.7049081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2023990149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000026 -0.000045 -0.000131 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) = -0.456376125642E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-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=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-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=6.04D-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=7.91D-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 -0.002693569 0.002556102 -0.000187826 2 6 0.001148222 0.001639055 0.002965888 3 6 -0.000661579 -0.003385752 -0.007153585 4 6 0.002095136 -0.005435042 -0.007718160 5 6 0.003526966 0.001191399 0.004129057 6 6 -0.000646563 -0.002007009 0.002565014 7 1 0.000081467 -0.000033339 0.000016129 8 1 -0.000107471 0.000035471 0.000064358 9 1 0.000217664 0.000002377 0.000197572 10 1 0.000126382 0.000251063 0.000052852 11 6 0.034959322 -0.018515677 -0.022331299 12 1 -0.001679449 0.000869544 0.000015538 13 1 0.001483174 -0.001024897 -0.001413892 14 6 0.019627799 0.000311535 -0.023174033 15 1 -0.000626452 -0.000700093 0.000197698 16 1 0.000887421 -0.000120882 -0.001520174 17 8 -0.036830691 0.028080134 0.017758915 18 16 -0.015120610 -0.007537084 0.033657461 19 8 -0.005787169 0.003823096 0.001878487 ------------------------------------------------------------------- Cartesian Forces: Max 0.036830691 RMS 0.011203474 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 = 0.000007447 at pt 29 Maximum DWI gradient std dev = 0.002564251 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92393 # 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 -2.570595 -1.143482 -0.214888 2 6 0 -1.459486 -1.377727 0.577799 3 6 0 -0.547758 -0.329211 0.856317 4 6 0 -0.802140 0.959032 0.338418 5 6 0 -1.950088 1.186225 -0.455950 6 6 0 -2.822435 0.144771 -0.734043 7 1 0 -3.255695 -1.956817 -0.453682 8 1 0 -1.256979 -2.375615 0.963080 9 1 0 -2.129757 2.178476 -0.867431 10 1 0 -3.696458 0.306567 -1.361429 11 6 0 0.317010 1.919327 0.403838 12 1 0 0.739402 2.108618 1.400659 13 1 0 0.192422 2.848170 -0.165359 14 6 0 0.771094 -0.607389 1.419313 15 1 0 1.143610 0.099544 2.163840 16 1 0 0.925282 -1.621724 1.787612 17 8 0 1.542334 1.254817 -0.337394 18 16 0 1.984756 -0.280857 -0.196364 19 8 0 1.753189 -1.357262 -1.132192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384842 0.000000 3 C 2.429484 1.417112 0.000000 4 C 2.802525 2.439231 1.411559 0.000000 5 C 2.422948 2.807700 2.446451 1.414363 0.000000 6 C 1.411574 2.428284 2.815682 2.427918 1.386706 7 H 1.089907 2.150736 3.420252 3.892240 3.403429 8 H 2.152056 1.088682 2.168447 3.423003 3.896248 9 H 3.414024 3.896734 3.429654 2.168798 1.089110 10 H 2.164432 3.406097 3.903451 3.419396 2.154878 11 C 4.254631 3.749235 2.451220 1.476124 2.533063 12 H 4.913474 4.203190 2.809999 2.196874 3.395756 13 H 4.854895 4.597748 3.418689 2.193579 2.727059 14 C 3.758310 2.505405 1.460725 2.469225 3.760119 15 H 4.582443 3.387324 2.180407 2.803004 4.197040 16 H 4.057077 2.685200 2.169734 3.427018 4.602814 17 O 4.762671 4.096192 2.881418 2.457798 3.495107 18 S 4.636345 3.696655 2.743009 3.096790 4.207459 19 O 4.425184 3.639473 3.210204 3.749349 4.543225 6 7 8 9 10 6 C 0.000000 7 H 2.164021 0.000000 8 H 3.418073 2.485453 0.000000 9 H 2.152569 4.305761 4.985204 0.000000 10 H 1.087983 2.478141 4.306797 2.490508 0.000000 11 C 3.781526 5.340791 4.608331 2.769468 4.671733 12 H 4.593510 5.993925 4.928017 3.658030 5.527510 13 H 4.089148 5.921194 5.537333 2.516726 4.797261 14 C 4.256306 4.641562 2.729075 4.626573 5.341055 15 H 4.912157 5.516696 3.651173 4.921940 5.991381 16 H 4.850220 4.755655 2.451625 5.551940 5.915678 17 O 4.521144 5.774876 4.765230 3.823393 5.421509 18 S 4.855857 5.507938 4.030033 4.840234 5.829120 19 O 4.832283 5.090065 3.806351 5.258214 5.702590 11 12 13 14 15 11 C 0.000000 12 H 1.099044 0.000000 13 H 1.096475 1.816188 0.000000 14 C 2.760738 2.716256 3.845378 0.000000 15 H 2.663172 2.186826 3.726241 1.092174 0.000000 16 H 3.850178 3.754962 4.932660 1.090089 1.775382 17 O 1.578739 2.096308 2.095383 2.673694 2.783848 18 S 2.825319 3.132249 3.606138 2.046951 2.534324 19 O 3.893332 4.410830 4.588727 2.834959 3.654818 16 17 18 19 16 H 0.000000 17 O 3.629172 0.000000 18 S 2.618505 1.604345 0.000000 19 O 3.046411 2.738453 1.445007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392729 0.8431657 0.7060358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5013899044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000029 -0.000049 -0.000164 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) = -0.511902905460E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-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=7.02D-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=5.35D-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 -0.002548028 0.002248185 0.000237429 2 6 0.000815961 0.001178012 0.002745366 3 6 0.000501339 -0.003745871 -0.007118142 4 6 0.003002926 -0.004855568 -0.007920801 5 6 0.003148100 0.001155820 0.003765763 6 6 -0.000592585 -0.001421351 0.002666361 7 1 0.000044764 -0.000016053 0.000042048 8 1 -0.000147971 0.000013552 0.000095941 9 1 0.000190631 0.000024305 0.000216641 10 1 0.000110335 0.000255987 0.000084464 11 6 0.029486645 -0.016058246 -0.019814587 12 1 -0.001469074 0.000741016 -0.000194576 13 1 0.001162193 -0.000844748 -0.001250884 14 6 0.018059602 -0.000180208 -0.022333330 15 1 -0.000450907 -0.000703675 -0.000009961 16 1 0.000932644 -0.000172823 -0.001564966 17 8 -0.031599479 0.024865183 0.014682341 18 16 -0.014601083 -0.007035118 0.033553145 19 8 -0.006046013 0.004551603 0.002117748 ------------------------------------------------------------------- Cartesian Forces: Max 0.033553145 RMS 0.010134662 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 = 0.000007441 at pt 29 Maximum DWI gradient std dev = 0.002798889 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 3.18971 # 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 -2.572174 -1.142133 -0.214585 2 6 0 -1.459060 -1.377124 0.579472 3 6 0 -0.547096 -0.331678 0.851718 4 6 0 -0.799996 0.956025 0.333316 5 6 0 -1.948197 1.186937 -0.453679 6 6 0 -2.822798 0.144051 -0.732298 7 1 0 -3.255549 -1.956845 -0.453221 8 1 0 -1.258263 -2.375605 0.963965 9 1 0 -2.128441 2.178762 -0.865689 10 1 0 -3.695732 0.308530 -1.360625 11 6 0 0.333835 1.910081 0.392058 12 1 0 0.729383 2.113973 1.399358 13 1 0 0.199944 2.842358 -0.174162 14 6 0 0.782111 -0.607716 1.405353 15 1 0 1.140936 0.094362 2.163323 16 1 0 0.932463 -1.623280 1.775595 17 8 0 1.528668 1.265816 -0.331230 18 16 0 1.981348 -0.282475 -0.188340 19 8 0 1.750208 -1.354884 -1.131120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387361 0.000000 3 C 2.427917 1.413773 0.000000 4 C 2.800550 2.436913 1.410985 0.000000 5 C 2.423032 2.807324 2.444041 1.411045 0.000000 6 C 1.408939 2.427859 2.813227 2.426224 1.389305 7 H 1.089818 2.151721 3.417564 3.890140 3.404782 8 H 2.153322 1.088631 2.167024 3.421620 3.895822 9 H 3.413089 3.896266 3.428184 2.167364 1.089016 10 H 2.163380 3.407067 3.901056 3.416720 2.155929 11 C 4.257806 3.749042 2.452103 1.482985 2.538873 12 H 4.909920 4.201102 2.812564 2.194604 3.385642 13 H 4.854116 4.596116 3.418333 2.194463 2.726363 14 C 3.763114 2.509365 1.466117 2.469334 3.759170 15 H 4.579362 3.381395 2.179741 2.803321 4.193467 16 H 4.058916 2.685272 2.170456 3.425550 4.600563 17 O 4.756967 4.091580 2.874048 2.441366 3.479915 18 S 4.634033 3.691097 2.734442 3.088994 4.203677 19 O 4.423606 3.636759 3.202531 3.740109 4.538500 6 7 8 9 10 6 C 0.000000 7 H 2.163081 0.000000 8 H 3.416686 2.484537 0.000000 9 H 2.154059 4.306245 4.984686 0.000000 10 H 1.088054 2.479731 4.306919 2.489805 0.000000 11 C 3.787792 5.343340 4.607489 2.777935 4.676994 12 H 4.587215 5.990266 4.929159 3.647163 5.518947 13 H 4.090152 5.920359 5.536139 2.517926 4.796277 14 C 4.257943 4.645120 2.735576 4.625301 5.342398 15 H 4.909000 5.512062 3.646279 4.920210 5.988108 16 H 4.849224 4.755873 2.454387 5.549868 5.915061 17 O 4.511593 5.769675 4.764920 3.807042 5.410214 18 S 4.853621 5.504431 4.025429 4.838063 5.826901 19 O 4.828898 5.087190 3.805543 5.253668 5.698937 11 12 13 14 15 11 C 0.000000 12 H 1.101219 0.000000 13 H 1.098941 1.812958 0.000000 14 C 2.750822 2.722206 3.838854 0.000000 15 H 2.661884 2.198147 3.728376 1.093704 0.000000 16 H 3.841506 3.761629 4.927479 1.091354 1.773157 17 O 1.538132 2.086423 2.067768 2.661426 2.783062 18 S 2.803295 3.135468 3.596968 2.020844 2.525592 19 O 3.871199 4.413431 4.575579 2.815878 3.650326 16 17 18 19 16 H 0.000000 17 O 3.625058 0.000000 18 S 2.599030 1.619426 0.000000 19 O 3.031458 2.748995 1.446486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461622 0.8459614 0.7071548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8169046679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000028 -0.000053 -0.000198 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) = -0.560036640264E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-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=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-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=7.83D-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=4.90D-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 -0.002325650 0.001901361 0.000717179 2 6 0.000478047 0.000666880 0.002411964 3 6 0.001622991 -0.003916497 -0.007067412 4 6 0.003660854 -0.004368867 -0.007845902 5 6 0.002674774 0.001034479 0.003236772 6 6 -0.000538388 -0.000775062 0.002721865 7 1 -0.000004945 0.000010306 0.000079865 8 1 -0.000184539 -0.000005721 0.000133467 9 1 0.000154293 0.000046627 0.000238924 10 1 0.000080942 0.000253282 0.000127291 11 6 0.022087032 -0.012252452 -0.016123639 12 1 -0.001214005 0.000600092 -0.000332340 13 1 0.000775786 -0.000617743 -0.001051674 14 6 0.015921807 -0.000779037 -0.020714898 15 1 -0.000275337 -0.000700473 -0.000185363 16 1 0.000928211 -0.000232486 -0.001550508 17 8 -0.024229142 0.020175239 0.010443091 18 16 -0.013372946 -0.006311001 0.032460195 19 8 -0.006239786 0.005271072 0.002301122 ------------------------------------------------------------------- Cartesian Forces: Max 0.032460195 RMS 0.008626583 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 = 0.000007029 at pt 29 Maximum DWI gradient std dev = 0.003440762 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 3.45535 # 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 -2.573927 -1.140748 -0.213809 2 6 0 -1.458794 -1.376799 0.581225 3 6 0 -0.545427 -0.334800 0.846073 4 6 0 -0.796952 0.952669 0.327190 5 6 0 -1.946278 1.187684 -0.451363 6 6 0 -2.823216 0.143681 -0.730115 7 1 0 -3.255910 -1.956581 -0.452209 8 1 0 -1.260164 -2.375759 0.965436 9 1 0 -2.127207 2.179319 -0.863314 10 1 0 -3.695199 0.310886 -1.359162 11 6 0 0.348223 1.902102 0.380780 12 1 0 0.719487 2.119268 1.396723 13 1 0 0.205407 2.837458 -0.183015 14 6 0 0.793803 -0.608645 1.389721 15 1 0 1.139203 0.088000 2.161299 16 1 0 0.940991 -1.625789 1.761191 17 8 0 1.516656 1.276285 -0.326390 18 16 0 1.977632 -0.284229 -0.178904 19 8 0 1.746418 -1.351527 -1.129715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389721 0.000000 3 C 2.426462 1.410725 0.000000 4 C 2.798699 2.434952 1.410703 0.000000 5 C 2.423214 2.807214 2.442065 1.407951 0.000000 6 C 1.406582 2.427575 2.810985 2.424479 1.391641 7 H 1.089734 2.152617 3.415030 3.888146 3.406103 8 H 2.154495 1.088574 2.165781 3.420579 3.895663 9 H 3.412368 3.896081 3.427073 2.165998 1.088935 10 H 2.162481 3.408063 3.898850 3.414015 2.156756 11 C 4.260450 3.749224 2.453333 1.488530 2.543146 12 H 4.905924 4.199098 2.815257 2.191903 3.374844 13 H 4.853016 4.594953 3.418479 2.194872 2.724613 14 C 3.767765 2.513547 1.471081 2.469246 3.758248 15 H 4.575838 3.375183 2.178659 2.803623 4.189928 16 H 4.060855 2.685755 2.171067 3.424216 4.598624 17 O 4.752641 4.088511 2.867482 2.425836 3.466322 18 S 4.631581 3.685177 2.723777 3.079670 4.199742 19 O 4.421391 3.633364 3.192182 3.728354 4.532522 6 7 8 9 10 6 C 0.000000 7 H 2.162303 0.000000 8 H 3.415494 2.483633 0.000000 9 H 2.155457 4.306814 4.984458 0.000000 10 H 1.088123 2.481319 4.307112 2.489077 0.000000 11 C 3.792645 5.345380 4.607475 2.784308 4.680665 12 H 4.580079 5.986224 4.930547 3.635249 5.509500 13 H 4.090026 5.919121 5.535745 2.517349 4.793914 14 C 4.259404 4.648636 2.742534 4.623982 5.343503 15 H 4.905521 5.507064 3.641038 4.918469 5.984543 16 H 4.848389 4.756316 2.457796 5.548037 5.914522 17 O 4.503363 5.765817 4.766233 3.792295 5.400190 18 S 4.851297 5.501039 4.020863 4.836031 5.824790 19 O 4.824612 5.084132 3.805029 5.248125 5.694511 11 12 13 14 15 11 C 0.000000 12 H 1.103239 0.000000 13 H 1.101431 1.809874 0.000000 14 C 2.742326 2.728934 3.833449 0.000000 15 H 2.662116 2.210608 3.731930 1.095421 0.000000 16 H 3.834440 3.769264 4.923576 1.092812 1.771002 17 O 1.502322 2.077310 2.043818 2.649625 2.782640 18 S 2.783571 3.137248 3.589670 1.991804 2.513576 19 O 3.850019 4.414056 4.562735 2.794084 3.643037 16 17 18 19 16 H 0.000000 17 O 3.620970 0.000000 18 S 2.576505 1.633847 0.000000 19 O 3.013515 2.757448 1.447973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536268 0.8489283 0.7082384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1456180459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.000016 -0.000058 -0.000231 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) = -0.598953118604E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=9.79D-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=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-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=8.38D-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=3.04D-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 -0.002052855 0.001546623 0.001224356 2 6 0.000178785 0.000140403 0.001959798 3 6 0.002576341 -0.003902157 -0.006993295 4 6 0.003935834 -0.003956235 -0.007440598 5 6 0.002107535 0.000821309 0.002550133 6 6 -0.000517458 -0.000145922 0.002716153 7 1 -0.000068389 0.000045296 0.000133579 8 1 -0.000211978 -0.000020565 0.000172620 9 1 0.000108220 0.000066469 0.000261173 10 1 0.000034523 0.000239879 0.000181127 11 6 0.013676806 -0.007549688 -0.011723090 12 1 -0.000937287 0.000467691 -0.000384320 13 1 0.000369284 -0.000371757 -0.000829833 14 6 0.013187009 -0.001475387 -0.018153476 15 1 -0.000126798 -0.000694887 -0.000296746 16 1 0.000853539 -0.000299957 -0.001458213 17 8 -0.015537232 0.014570953 0.005554889 18 16 -0.011211308 -0.005382195 0.030157827 19 8 -0.006364570 0.005900128 0.002367916 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157827 RMS 0.006896908 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 = 0.000005827 at pt 33 Maximum DWI gradient std dev = 0.004458641 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 3.72062 # 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 -2.575947 -1.139288 -0.212260 2 6 0 -1.458718 -1.376916 0.582988 3 6 0 -0.542389 -0.338802 0.838762 4 6 0 -0.792887 0.948693 0.319744 5 6 0 -1.944398 1.188396 -0.449109 6 6 0 -2.823787 0.143796 -0.727288 7 1 0 -3.257265 -1.955754 -0.450076 8 1 0 -1.262914 -2.376122 0.967821 9 1 0 -2.126218 2.180259 -0.859957 10 1 0 -3.695206 0.313734 -1.356502 11 6 0 0.358536 1.896576 0.370553 12 1 0 0.709827 2.124698 1.392855 13 1 0 0.207774 2.834009 -0.191914 14 6 0 0.806013 -0.610640 1.372397 15 1 0 1.138414 0.079721 2.157881 16 1 0 0.950712 -1.629919 1.743956 17 8 0 1.507693 1.285622 -0.323797 18 16 0 1.973813 -0.286125 -0.167664 19 8 0 1.741359 -1.346685 -1.127889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391792 0.000000 3 C 2.425033 1.408105 0.000000 4 C 2.796783 2.433328 1.410593 0.000000 5 C 2.423441 2.807479 2.440610 1.405195 0.000000 6 C 1.404629 2.427509 2.808948 2.422538 1.393520 7 H 1.089664 2.153380 3.412652 3.886078 3.407243 8 H 2.155553 1.088508 2.164829 3.419843 3.895883 9 H 3.411914 3.896298 3.426344 2.164769 1.088874 10 H 2.161782 3.409076 3.896825 3.411222 2.157249 11 C 4.262315 3.750106 2.455158 1.492259 2.544969 12 H 4.901664 4.197592 2.818492 2.189224 3.363689 13 H 4.851454 4.594514 3.419323 2.194888 2.721403 14 C 3.772037 2.517808 1.475415 2.469023 3.757549 15 H 4.571655 3.368557 2.177231 2.804244 4.186800 16 H 4.062613 2.686487 2.171569 3.423121 4.597184 17 O 4.750657 4.087905 2.862365 2.412537 3.455733 18 S 4.629275 3.679072 2.710523 3.068707 4.195927 19 O 4.418204 3.628844 3.177900 3.713058 4.524620 6 7 8 9 10 6 C 0.000000 7 H 2.161680 0.000000 8 H 3.414632 2.482858 0.000000 9 H 2.156707 4.307421 4.984644 0.000000 10 H 1.088191 2.482736 4.307418 2.488412 0.000000 11 C 3.795349 5.346765 4.608881 2.787227 4.681980 12 H 4.572243 5.981999 4.932519 3.622348 5.499352 13 H 4.088304 5.917345 5.536549 2.514198 4.789708 14 C 4.260669 4.651986 2.749740 4.622824 5.344374 15 H 4.901770 5.501509 3.635077 4.917056 5.980764 16 H 4.847676 4.756787 2.461574 5.546650 5.913983 17 O 4.497587 5.764312 4.770001 3.780629 5.392700 18 S 4.849224 5.498327 4.016692 4.834519 5.823310 19 O 4.818981 5.081008 3.804918 5.241114 5.689069 11 12 13 14 15 11 C 0.000000 12 H 1.104783 0.000000 13 H 1.103575 1.807393 0.000000 14 C 2.736797 2.737105 3.830217 0.000000 15 H 2.665280 2.225059 3.738146 1.097303 0.000000 16 H 3.830546 3.778684 4.922012 1.094497 1.769021 17 O 1.475110 2.070635 2.026002 2.639173 2.783755 18 S 2.768209 3.137666 3.585348 1.959809 2.497978 19 O 3.830962 4.412336 4.550399 2.769127 3.632418 16 17 18 19 16 H 0.000000 17 O 3.617487 0.000000 18 S 2.550844 1.646825 0.000000 19 O 2.992130 2.762282 1.449432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616438 0.8519978 0.7092033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4709817652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000021 -0.000065 -0.000247 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) = -0.628554807336E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=6.97D-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=8.67D-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=3.09D-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 -0.001787671 0.001218884 0.001699456 2 6 -0.000025585 -0.000343019 0.001390513 3 6 0.003159624 -0.003705986 -0.006826283 4 6 0.003756339 -0.003537486 -0.006684829 5 6 0.001478853 0.000531944 0.001757719 6 6 -0.000582471 0.000344513 0.002629920 7 1 -0.000142910 0.000084189 0.000205430 8 1 -0.000222239 -0.000029739 0.000201313 9 1 0.000054768 0.000077880 0.000273307 10 1 -0.000030865 0.000212502 0.000241823 11 6 0.006224481 -0.003128943 -0.007677564 12 1 -0.000668786 0.000364151 -0.000366099 13 1 0.000030219 -0.000163081 -0.000618869 14 6 0.009892273 -0.002222294 -0.014507790 15 1 -0.000044185 -0.000688200 -0.000304683 16 1 0.000689543 -0.000370563 -0.001270104 17 8 -0.007429412 0.009253159 0.001203125 18 16 -0.007963512 -0.004215175 0.026423265 19 8 -0.006388465 0.006317264 0.002230350 ------------------------------------------------------------------- Cartesian Forces: Max 0.026423265 RMS 0.005292388 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 = 0.000003851 at pt 33 Maximum DWI gradient std dev = 0.004966271 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 3.98524 # 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 -2.578347 -1.137761 -0.209602 2 6 0 -1.458824 -1.377682 0.584480 3 6 0 -0.537885 -0.343756 0.829378 4 6 0 -0.787957 0.944032 0.311028 5 6 0 -1.942753 1.188924 -0.447207 6 6 0 -2.824738 0.144462 -0.723682 7 1 0 -3.260347 -1.954043 -0.445909 8 1 0 -1.266560 -2.376745 0.971257 9 1 0 -2.125787 2.181584 -0.855478 10 1 0 -3.696423 0.316980 -1.351937 11 6 0 0.363789 1.894337 0.361666 12 1 0 0.700880 2.130431 1.387829 13 1 0 0.206500 2.832311 -0.200856 14 6 0 0.817520 -0.614318 1.354965 15 1 0 1.137905 0.068811 2.154232 16 1 0 0.960244 -1.636460 1.724789 17 8 0 1.502986 1.293242 -0.324043 18 16 0 1.970650 -0.287976 -0.154936 19 8 0 1.734644 -1.339927 -1.125736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393363 0.000000 3 C 2.423512 1.406097 0.000000 4 C 2.794712 2.432117 1.410539 0.000000 5 C 2.423613 2.808208 2.439761 1.403013 0.000000 6 C 1.403240 2.427742 2.807143 2.420416 1.394717 7 H 1.089624 2.153921 3.410452 3.883877 3.407975 8 H 2.156453 1.088433 2.164288 3.419433 3.896571 9 H 3.411748 3.897011 3.426006 2.163807 1.088835 10 H 2.161318 3.410050 3.895006 3.408492 2.157355 11 C 4.263348 3.752023 2.457811 1.494043 2.544017 12 H 4.897570 4.197208 2.822766 2.187162 3.352997 13 H 4.849425 4.595009 3.420950 2.194669 2.716744 14 C 3.775417 2.521531 1.478705 2.468970 3.757474 15 H 4.566625 3.361468 2.175712 2.805773 4.184805 16 H 4.063520 2.686850 2.171919 3.422552 4.596493 17 O 4.751858 4.090424 2.859247 2.402849 3.449517 18 S 4.628013 3.673621 2.695317 3.056940 4.193016 19 O 4.413849 3.622776 3.158989 3.693816 4.514282 6 7 8 9 10 6 C 0.000000 7 H 2.161165 0.000000 8 H 3.414267 2.482382 0.000000 9 H 2.157723 4.307944 4.985338 0.000000 10 H 1.088256 2.483665 4.307855 2.487995 0.000000 11 C 3.795622 5.347576 4.612134 2.786026 4.680792 12 H 4.564267 5.978030 4.935483 3.609029 5.489189 13 H 4.084885 5.915088 5.538774 2.508293 4.783794 14 C 4.261756 4.654784 2.756225 4.622356 5.345121 15 H 4.898026 5.495207 3.627896 4.916691 5.977085 16 H 4.846935 4.756698 2.464648 5.546064 5.913266 17 O 4.495398 5.766199 4.776713 3.773535 5.389203 18 S 4.848321 5.497615 4.013825 4.834282 5.823616 19 O 4.811758 5.078310 3.805206 5.232304 5.682693 11 12 13 14 15 11 C 0.000000 12 H 1.105614 0.000000 13 H 1.104973 1.805815 0.000000 14 C 2.736031 2.747422 3.830558 0.000000 15 H 2.673032 2.242464 3.748452 1.099154 0.000000 16 H 3.831500 3.790815 4.924038 1.096319 1.767465 17 O 1.459206 2.067551 2.016132 2.632055 2.788255 18 S 2.758871 3.137058 3.584764 1.927694 2.480528 19 O 3.814718 4.407955 4.538525 2.742536 3.619231 16 17 18 19 16 H 0.000000 17 O 3.615997 0.000000 18 S 2.524419 1.657576 0.000000 19 O 2.968690 2.762238 1.450777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697767 0.8548828 0.7099024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7594948512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000059 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650646411274E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.73D-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=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001629829 0.000943769 0.002039592 2 6 -0.000106319 -0.000697123 0.000751766 3 6 0.003161371 -0.003340199 -0.006417756 4 6 0.003230901 -0.003033993 -0.005715367 5 6 0.000903555 0.000223995 0.001004654 6 6 -0.000771356 0.000574910 0.002473674 7 1 -0.000216176 0.000115172 0.000285775 8 1 -0.000207244 -0.000033994 0.000198106 9 1 0.000005251 0.000072273 0.000258833 10 1 -0.000106215 0.000174240 0.000297932 11 6 0.001841094 -0.000439654 -0.005145248 12 1 -0.000449540 0.000295839 -0.000326346 13 1 -0.000147222 -0.000050202 -0.000473226 14 6 0.006411530 -0.002870321 -0.010091798 15 1 -0.000059450 -0.000674907 -0.000194917 16 1 0.000451493 -0.000424736 -0.001001397 17 8 -0.002095432 0.005542388 -0.001280745 18 16 -0.003975872 -0.002806042 0.021500647 19 8 -0.006240541 0.006428583 0.001835820 ------------------------------------------------------------------- Cartesian Forces: Max 0.021500647 RMS 0.004023813 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 = 0.000002009 at pt 33 Maximum DWI gradient std dev = 0.004005056 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 = 0.26443 NET REACTION COORDINATE UP TO THIS POINT = 4.24967 # 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 -2.581385 -1.136220 -0.205666 2 6 0 -1.459054 -1.379196 0.585266 3 6 0 -0.532466 -0.349470 0.818144 4 6 0 -0.782548 0.938892 0.301343 5 6 0 -1.941506 1.189083 -0.445945 6 6 0 -2.826441 0.145520 -0.719243 7 1 0 -3.265860 -1.951333 -0.438796 8 1 0 -1.270752 -2.377695 0.975205 9 1 0 -2.126118 2.183016 -0.850323 10 1 0 -3.699620 0.320408 -1.344863 11 6 0 0.365490 1.894507 0.353262 12 1 0 0.692952 2.136574 1.381474 13 1 0 0.202775 2.831625 -0.210524 14 6 0 0.826543 -0.620082 1.340206 15 1 0 1.135955 0.054921 2.152668 16 1 0 0.967306 -1.645840 1.705852 17 8 0 1.502123 1.299318 -0.326442 18 16 0 1.969250 -0.289388 -0.141752 19 8 0 1.726176 -1.331072 -1.123605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.421825 1.404683 0.000000 4 C 2.792662 2.431420 1.410497 0.000000 5 C 2.423678 2.809308 2.439357 1.401506 0.000000 6 C 1.402381 2.428219 2.805512 2.418374 1.395287 7 H 1.089617 2.154203 3.408418 3.881758 3.408252 8 H 2.157191 1.088352 2.164124 3.419383 3.897626 9 H 3.411772 3.898108 3.425930 2.163183 1.088810 10 H 2.161015 3.410892 3.893353 3.406145 2.157223 11 C 4.264010 3.754986 2.461275 1.494619 2.541374 12 H 4.894024 4.198298 2.828321 2.185915 3.343286 13 H 4.847202 4.596299 3.423171 2.194381 2.711329 14 C 3.777578 2.523914 1.480772 2.469577 3.758392 15 H 4.560611 3.353731 2.174422 2.808819 4.184481 16 H 4.062859 2.685896 2.172077 3.422788 4.596543 17 O 4.756203 4.095634 2.857994 2.396611 3.447464 18 S 4.629200 3.670083 2.680223 3.045882 4.191948 19 O 4.408590 3.615003 3.136144 3.671091 4.501366 6 7 8 9 10 6 C 0.000000 7 H 2.160678 0.000000 8 H 3.414372 2.482265 0.000000 9 H 2.158478 4.308273 4.986411 0.000000 10 H 1.088314 2.483931 4.308349 2.487928 0.000000 11 C 3.794423 5.348322 4.616905 2.782079 4.678304 12 H 4.556691 5.974659 4.939616 3.595863 5.479603 13 H 4.080454 5.912717 5.542044 2.500756 4.777198 14 C 4.262836 4.656699 2.760630 4.623201 5.346052 15 H 4.894554 5.487870 3.618879 4.918116 5.973775 16 H 4.845882 4.755264 2.465433 5.546481 5.912123 17 O 4.496889 5.771743 4.785765 3.770876 5.390136 18 S 4.849876 5.500607 4.013257 4.836000 5.827127 19 O 4.803140 5.076821 3.805523 5.221462 5.675879 11 12 13 14 15 11 C 0.000000 12 H 1.105914 0.000000 13 H 1.105676 1.804944 0.000000 14 C 2.740400 2.760199 3.835118 0.000000 15 H 2.686179 2.263685 3.763719 1.100663 0.000000 16 H 3.837414 3.806199 4.929979 1.098040 1.766544 17 O 1.451959 2.067059 2.012388 2.630251 2.797962 18 S 2.754358 3.135991 3.586904 1.900352 2.465216 19 O 3.799601 4.400856 4.525760 2.717575 3.606009 16 17 18 19 16 H 0.000000 17 O 3.618039 0.000000 18 S 2.501499 1.666225 0.000000 19 O 2.946319 2.757647 1.451973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775545 0.8571897 0.7102200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9860207527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000217 -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) = -0.667397207273E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-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=2.84D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001641071 0.000708510 0.002173962 2 6 -0.000129792 -0.000873238 0.000136081 3 6 0.002626672 -0.002852039 -0.005640719 4 6 0.002606012 -0.002490262 -0.004782030 5 6 0.000495187 -0.000048684 0.000423824 6 6 -0.001047339 0.000567949 0.002307003 7 1 -0.000270159 0.000128263 0.000349546 8 1 -0.000168478 -0.000037576 0.000149509 9 1 -0.000024232 0.000047668 0.000209022 10 1 -0.000171347 0.000138211 0.000337919 11 6 0.000361592 0.000373747 -0.004049712 12 1 -0.000303156 0.000245136 -0.000302059 13 1 -0.000167610 -0.000030492 -0.000412244 14 6 0.003415611 -0.003192702 -0.005873697 15 1 -0.000146498 -0.000644373 -0.000031916 16 1 0.000210294 -0.000433046 -0.000718818 17 8 0.000429014 0.003439286 -0.001910616 18 16 -0.000232995 -0.001339337 0.016366698 19 8 -0.005841705 0.006292980 0.001268244 ------------------------------------------------------------------- Cartesian Forces: Max 0.016366698 RMS 0.003062070 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 = 0.000001028 at pt 33 Maximum DWI gradient std dev = 0.003715933 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 4.51428 # 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 -2.585471 -1.134769 -0.200545 2 6 0 -1.459435 -1.381367 0.584954 3 6 0 -0.527102 -0.355572 0.806003 4 6 0 -0.777025 0.933519 0.290956 5 6 0 -1.940663 1.188702 -0.445482 6 6 0 -2.829303 0.146712 -0.713909 7 1 0 -3.274121 -1.947854 -0.428462 8 1 0 -1.274851 -2.379106 0.978378 9 1 0 -2.127002 2.184030 -0.845557 10 1 0 -3.705291 0.323961 -1.335002 11 6 0 0.366018 1.895305 0.344225 12 1 0 0.685904 2.142981 1.373581 13 1 0 0.198696 2.830566 -0.222026 14 6 0 0.832055 -0.627667 1.330051 15 1 0 1.130941 0.038483 2.154934 16 1 0 0.970485 -1.657571 1.689031 17 8 0 1.504056 1.304205 -0.329663 18 16 0 1.970315 -0.289988 -0.129113 19 8 0 1.716291 -1.320106 -1.121937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.420159 1.403697 0.000000 4 C 2.791032 2.431216 1.410492 0.000000 5 C 2.423693 2.810451 2.439088 1.400540 0.000000 6 C 1.401852 2.428705 2.804024 2.416746 1.395521 7 H 1.089629 2.154298 3.406667 3.880123 3.408282 8 H 2.157767 1.088272 2.164147 3.419629 3.898710 9 H 3.411841 3.899238 3.425916 2.162840 1.088788 10 H 2.160760 3.411487 3.891857 3.404415 2.157067 11 C 4.264904 3.758565 2.465228 1.494798 2.538445 12 H 4.891157 4.200648 2.834836 2.185186 3.334440 13 H 4.845196 4.597934 3.425653 2.194077 2.706013 14 C 3.778804 2.524710 1.481881 2.471064 3.760276 15 H 4.553737 3.345274 2.173477 2.813510 4.185680 16 H 4.060621 2.683242 2.172029 3.423763 4.596977 17 O 4.763349 4.102572 2.858356 2.392887 3.448600 18 S 4.633998 3.669357 2.667552 3.036660 4.193132 19 O 4.403233 3.605893 3.111284 3.645780 4.486091 6 7 8 9 10 6 C 0.000000 7 H 2.160220 0.000000 8 H 3.414661 2.482389 0.000000 9 H 2.158986 4.308400 4.987495 0.000000 10 H 1.088361 2.483721 4.308752 2.488053 0.000000 11 C 3.793060 5.349535 4.622250 2.777426 4.675948 12 H 4.549658 5.971942 4.944696 3.583113 5.470635 13 H 4.076003 5.910700 5.545538 2.493125 4.771048 14 C 4.264150 4.657890 2.762293 4.625465 5.347487 15 H 4.891370 5.479419 3.607888 4.921434 5.970787 16 H 4.844373 4.752338 2.463163 5.547653 5.910510 17 O 4.501715 5.780711 4.795839 3.771581 5.395265 18 S 4.854794 5.508378 4.015227 4.839635 5.834690 19 O 4.793794 5.077320 3.805225 5.208287 5.669383 11 12 13 14 15 11 C 0.000000 12 H 1.106004 0.000000 13 H 1.106051 1.804468 0.000000 14 C 2.748532 2.774842 3.843105 0.000000 15 H 2.703990 2.288555 3.783483 1.101599 0.000000 16 H 3.846662 3.824224 4.938742 1.099424 1.766186 17 O 1.448673 2.067355 2.011300 2.634077 2.813271 18 S 2.751967 3.134827 3.589586 1.881175 2.455466 19 O 3.783085 4.391159 4.510101 2.696960 3.595315 16 17 18 19 16 H 0.000000 17 O 3.623802 0.000000 18 S 2.485073 1.673042 0.000000 19 O 2.927738 2.749499 1.453056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849599 0.8585953 0.7101130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1458634061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 -0.000079 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) = -0.680475693400E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-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=2.06D-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=4.35D-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 -0.001764842 0.000501162 0.002126408 2 6 -0.000188773 -0.000897186 -0.000352641 3 6 0.001877559 -0.002335771 -0.004582456 4 6 0.002040286 -0.002034877 -0.004013926 5 6 0.000254646 -0.000277918 0.000019253 6 6 -0.001327837 0.000465630 0.002178404 7 1 -0.000293891 0.000125211 0.000374894 8 1 -0.000120510 -0.000045323 0.000070293 9 1 -0.000027861 0.000013833 0.000134254 10 1 -0.000212739 0.000115214 0.000358839 11 6 0.000181478 0.000242156 -0.003578526 12 1 -0.000217642 0.000197523 -0.000287411 13 1 -0.000114380 -0.000058522 -0.000396406 14 6 0.001407043 -0.003059760 -0.002848986 15 1 -0.000228600 -0.000583170 0.000086833 16 1 0.000043009 -0.000385538 -0.000491776 17 8 0.001562860 0.002156843 -0.001617076 18 16 0.002304174 -0.000181172 0.012122429 19 8 -0.005173980 0.006041665 0.000697595 ------------------------------------------------------------------- Cartesian Forces: Max 0.012122429 RMS 0.002405548 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 = 0.000000383 at pt 33 Maximum DWI gradient std dev = 0.003717209 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 = 0.26464 NET REACTION COORDINATE UP TO THIS POINT = 4.77892 # 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 -2.590821 -1.133525 -0.194606 2 6 0 -1.460120 -1.383941 0.583471 3 6 0 -0.522643 -0.361611 0.794311 4 6 0 -0.771758 0.928083 0.280269 5 6 0 -1.940151 1.187657 -0.445885 6 6 0 -2.833522 0.147871 -0.707725 7 1 0 -3.284670 -1.944065 -0.415758 8 1 0 -1.278303 -2.381098 0.979479 9 1 0 -2.127860 2.184122 -0.842425 10 1 0 -3.713359 0.327724 -1.322662 11 6 0 0.366677 1.895485 0.334303 12 1 0 0.679475 2.149211 1.364422 13 1 0 0.195740 2.828151 -0.235687 14 6 0 0.834397 -0.635955 1.324295 15 1 0 1.122981 0.021220 2.160473 16 1 0 0.970337 -1.670018 1.675127 17 8 0 1.508211 1.307882 -0.332579 18 16 0 1.973582 -0.289750 -0.117588 19 8 0 1.705913 -1.307379 -1.121067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395205 0.000000 3 C 2.418919 1.403024 0.000000 4 C 2.790111 2.431302 1.410535 0.000000 5 C 2.423716 2.811249 2.438780 1.399936 0.000000 6 C 1.401488 2.428965 2.802829 2.415726 1.395646 7 H 1.089638 2.154340 3.405470 3.879229 3.408273 8 H 2.158151 1.088210 2.164171 3.419965 3.899451 9 H 3.411859 3.900017 3.425841 2.162658 1.088770 10 H 2.160521 3.411778 3.890686 3.403357 2.156963 11 C 4.266314 3.762168 2.469206 1.494932 2.535975 12 H 4.888942 4.203679 2.841538 2.184632 3.326295 13 H 4.843706 4.599415 3.428054 2.193746 2.701376 14 C 3.779782 2.524502 1.482465 2.473042 3.762608 15 H 4.546665 3.336738 2.172794 2.819149 4.187655 16 H 4.057780 2.679678 2.171809 3.425004 4.597384 17 O 4.773004 4.110481 2.860324 2.391253 3.452317 18 S 4.642377 3.671382 2.658545 3.029571 4.196167 19 O 4.398918 3.596537 3.087006 3.619376 4.469324 6 7 8 9 10 6 C 0.000000 7 H 2.159856 0.000000 8 H 3.414827 2.482578 0.000000 9 H 2.159263 4.308385 4.988217 0.000000 10 H 1.088397 2.483401 4.308952 2.488101 0.000000 11 C 3.792262 5.351362 4.627242 2.773214 4.674410 12 H 4.543160 5.969791 4.950230 3.571067 5.462163 13 H 4.072241 5.909292 5.548487 2.486368 4.765995 14 C 4.265808 4.658932 2.761869 4.628442 5.349500 15 H 4.888406 5.470530 3.596115 4.925801 5.967945 16 H 4.842732 4.748894 2.458850 5.548990 5.908869 17 O 4.509657 5.792564 4.805698 3.774753 5.404237 18 S 4.862924 5.520406 4.018961 4.844302 5.845920 19 O 4.784880 5.080231 3.804038 5.192883 5.664161 11 12 13 14 15 11 C 0.000000 12 H 1.106057 0.000000 13 H 1.106334 1.804247 0.000000 14 C 2.758086 2.789760 3.852461 0.000000 15 H 2.723924 2.314896 3.805289 1.101977 0.000000 16 H 3.856816 3.842870 4.948206 1.100386 1.766111 17 O 1.446759 2.067474 2.010768 2.641545 2.831821 18 S 2.749837 3.133624 3.591097 1.869927 2.451487 19 O 3.764306 4.379411 4.490783 2.681444 3.587964 16 17 18 19 16 H 0.000000 17 O 3.631540 0.000000 18 S 2.474968 1.677862 0.000000 19 O 2.913979 2.738684 1.454023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923181 0.8589785 0.7096097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2489021240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 -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) = -0.691193719183E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=5.79D-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=4.18D-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=5.70D-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 -0.001878520 0.000344368 0.001985100 2 6 -0.000291169 -0.000837063 -0.000640008 3 6 0.001220014 -0.001891494 -0.003539356 4 6 0.001581703 -0.001718922 -0.003410845 5 6 0.000121812 -0.000458473 -0.000257829 6 6 -0.001545631 0.000373998 0.002082904 7 1 -0.000290490 0.000113578 0.000364103 8 1 -0.000081446 -0.000055799 -0.000004814 9 1 -0.000015085 -0.000016493 0.000056753 10 1 -0.000231270 0.000103936 0.000364290 11 6 0.000277466 -0.000088421 -0.003258418 12 1 -0.000172004 0.000155831 -0.000271872 13 1 -0.000056001 -0.000093403 -0.000386092 14 6 0.000372839 -0.002592829 -0.001250548 15 1 -0.000257661 -0.000489024 0.000126456 16 1 -0.000031880 -0.000307432 -0.000339232 17 8 0.002174574 0.001304092 -0.001053722 18 16 0.003432457 0.000421760 0.009203494 19 8 -0.004329708 0.005731789 0.000229636 ------------------------------------------------------------------- Cartesian Forces: Max 0.009203494 RMS 0.001995041 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003866667 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 = 0.26504 NET REACTION COORDINATE UP TO THIS POINT = 5.04396 # 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 -2.597323 -1.132493 -0.188180 2 6 0 -1.461244 -1.386681 0.581132 3 6 0 -0.519347 -0.367362 0.783792 4 6 0 -0.766960 0.922623 0.269577 5 6 0 -1.939886 1.185949 -0.447121 6 6 0 -2.839031 0.148974 -0.700806 7 1 0 -3.296676 -1.940305 -0.401825 8 1 0 -1.281066 -2.383660 0.978237 9 1 0 -2.128218 2.183118 -0.841579 10 1 0 -3.723387 0.331781 -1.308392 11 6 0 0.367734 1.894694 0.323736 12 1 0 0.673243 2.155071 1.354467 13 1 0 0.194223 2.824180 -0.251144 14 6 0 0.834743 -0.643824 1.321234 15 1 0 1.113424 0.005064 2.167256 16 1 0 0.968496 -1.681578 1.663911 17 8 0 1.514238 1.310453 -0.334502 18 16 0 1.978183 -0.289025 -0.107124 19 8 0 1.696010 -1.293398 -1.121124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418293 1.402587 0.000000 4 C 2.789852 2.431456 1.410600 0.000000 5 C 2.423726 2.811552 2.438412 1.399554 0.000000 6 C 1.401202 2.428971 2.802065 2.415296 1.395756 7 H 1.089632 2.154417 3.404907 3.878994 3.408283 8 H 2.158351 1.088175 2.164135 3.420236 3.899718 9 H 3.411784 3.900311 3.425674 2.162530 1.088766 10 H 2.160323 3.411847 3.889975 3.402872 2.156911 11 C 4.268194 3.765479 2.472946 1.495121 2.534097 12 H 4.887171 4.206909 2.847913 2.184055 3.318638 13 H 4.842722 4.600500 3.430192 2.193386 2.697522 14 C 3.781032 2.524112 1.482847 2.474913 3.764800 15 H 4.540017 3.328912 2.172237 2.824703 4.189530 16 H 4.055465 2.676380 2.171509 3.426053 4.597592 17 O 4.784802 4.119030 2.863759 2.391483 3.458202 18 S 4.653307 3.675351 2.652834 3.024204 4.200288 19 O 4.396474 3.588124 3.064972 3.593191 4.452099 6 7 8 9 10 6 C 0.000000 7 H 2.159610 0.000000 8 H 3.414773 2.482703 0.000000 9 H 2.159355 4.308282 4.988472 0.000000 10 H 1.088423 2.483208 4.308970 2.487957 0.000000 11 C 3.792171 5.353649 4.631547 2.769643 4.673736 12 H 4.537029 5.967991 4.955900 3.559717 5.453948 13 H 4.069342 5.908417 5.550626 2.480585 4.762089 14 C 4.267762 4.660302 2.760674 4.631252 5.351942 15 H 4.885529 5.462015 3.585157 4.930035 5.965033 16 H 4.841494 4.746145 2.454301 5.550044 5.907789 17 O 4.520416 5.806621 4.814923 3.779703 5.416547 18 S 4.873382 5.535134 4.023458 4.849066 5.859723 19 O 4.777416 5.085547 3.802495 5.175812 5.660931 11 12 13 14 15 11 C 0.000000 12 H 1.106136 0.000000 13 H 1.106588 1.804204 0.000000 14 C 2.767160 2.803748 3.861307 0.000000 15 H 2.743232 2.340281 3.826357 1.102031 0.000000 16 H 3.866098 3.860415 4.956692 1.101023 1.766104 17 O 1.445368 2.067189 2.010164 2.649977 2.850173 18 S 2.747329 3.132526 3.591003 1.863745 2.450939 19 O 3.743778 4.366525 4.468409 2.669989 3.583135 16 17 18 19 16 H 0.000000 17 O 3.639195 0.000000 18 S 2.468854 1.680855 0.000000 19 O 2.904545 2.726142 1.454849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999849 0.8584705 0.7087836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3129823149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 -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) = -0.700366412905E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=9.52D-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=5.81D-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=1.56D-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 -0.001910557 0.000248443 0.001831190 2 6 -0.000392132 -0.000747981 -0.000736076 3 6 0.000750672 -0.001552328 -0.002727566 4 6 0.001227786 -0.001498195 -0.002944731 5 6 0.000041259 -0.000576657 -0.000442535 6 6 -0.001666469 0.000316410 0.001992255 7 1 -0.000272262 0.000099594 0.000336613 8 1 -0.000058207 -0.000061924 -0.000052810 9 1 -0.000000002 -0.000038165 -0.000006031 10 1 -0.000233469 0.000097276 0.000359013 11 6 0.000343391 -0.000334614 -0.002966131 12 1 -0.000151356 0.000126353 -0.000254802 13 1 -0.000015849 -0.000118230 -0.000369844 14 6 -0.000068767 -0.002035626 -0.000583128 15 1 -0.000245445 -0.000381486 0.000115802 16 1 -0.000050702 -0.000230860 -0.000237728 17 8 0.002503426 0.000782445 -0.000465623 18 16 0.003638333 0.000549534 0.007288964 19 8 -0.003439648 0.005356010 -0.000136833 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288964 RMS 0.001713408 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 = 0.004235449 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 = 0.26541 NET REACTION COORDINATE UP TO THIS POINT = 5.30937 # 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 -2.604721 -1.131595 -0.181382 2 6 0 -1.462849 -1.389448 0.578374 3 6 0 -0.517071 -0.372810 0.774382 4 6 0 -0.762666 0.917135 0.258922 5 6 0 -1.939827 1.183689 -0.449097 6 6 0 -2.845608 0.150051 -0.693271 7 1 0 -3.309513 -1.936669 -0.387258 8 1 0 -1.283441 -2.386625 0.975296 9 1 0 -2.127993 2.181129 -0.842982 10 1 0 -3.734900 0.336120 -1.292638 11 6 0 0.369045 1.893091 0.312757 12 1 0 0.666689 2.160759 1.344047 13 1 0 0.193846 2.818879 -0.268006 14 6 0 0.834032 -0.650757 1.319393 15 1 0 1.103356 -0.008892 2.173692 16 1 0 0.966102 -1.691504 1.654969 17 8 0 1.521780 1.312244 -0.335059 18 16 0 1.983390 -0.288219 -0.097472 19 8 0 1.687218 -1.278610 -1.122152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418165 1.402308 0.000000 4 C 2.790041 2.431591 1.410665 0.000000 5 C 2.423695 2.811448 2.437996 1.399303 0.000000 6 C 1.400955 2.428820 2.801692 2.415313 1.395875 7 H 1.089615 2.154545 3.404819 3.879197 3.408298 8 H 2.158421 1.088161 2.164056 3.420414 3.899599 9 H 3.411617 3.900217 3.425426 2.162404 1.088779 10 H 2.160181 3.411816 3.889676 3.402806 2.156901 11 C 4.270385 3.768481 2.476410 1.495379 2.532699 12 H 4.885555 4.210125 2.853906 2.183381 3.311186 13 H 4.842079 4.601197 3.432033 2.192988 2.694291 14 C 3.782664 2.523972 1.483162 2.476355 3.766569 15 H 4.533946 3.322105 2.171701 2.829472 4.190732 16 H 4.054190 2.673966 2.171219 3.426746 4.597636 17 O 4.798330 4.128136 2.868305 2.393244 3.465870 18 S 4.665735 3.680494 2.649451 3.020053 4.204971 19 O 4.396293 3.581479 3.045686 3.567996 4.435242 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.414558 2.482737 0.000000 9 H 2.159321 4.308124 4.988365 0.000000 10 H 1.088440 2.483190 4.308888 2.487650 0.000000 11 C 3.792661 5.356199 4.635260 2.766568 4.673737 12 H 4.530987 5.966281 4.961621 3.548768 5.445677 13 H 4.067158 5.907874 5.552066 2.475532 4.759097 14 C 4.269879 4.662101 2.759589 4.633470 5.354602 15 H 4.882526 5.454191 3.575831 4.933369 5.961811 16 H 4.840940 4.744648 2.450631 5.550719 5.907543 17 O 4.533551 5.822331 4.823683 3.785999 5.431616 18 S 4.885313 5.551232 4.028191 4.853549 5.875122 19 O 4.771952 5.093174 3.801552 5.157864 5.660016 11 12 13 14 15 11 C 0.000000 12 H 1.106253 0.000000 13 H 1.106825 1.804277 0.000000 14 C 2.775013 2.816600 3.868856 0.000000 15 H 2.760404 2.363551 3.845176 1.101977 0.000000 16 H 3.873931 3.876372 4.963645 1.101458 1.766097 17 O 1.444247 2.066532 2.009441 2.657740 2.866061 18 S 2.744543 3.131960 3.589652 1.860098 2.451666 19 O 3.722397 4.353491 4.444000 2.661441 3.579898 16 17 18 19 16 H 0.000000 17 O 3.645750 0.000000 18 S 2.464779 1.682561 0.000000 19 O 2.898775 2.712823 1.455529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080509 0.8572742 0.7076962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3508608261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000494 -0.000226 -0.000048 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) = -0.708392679027E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=9.49D-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=8.15D-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 -0.001863302 0.000197734 0.001701073 2 6 -0.000466508 -0.000651754 -0.000702417 3 6 0.000443191 -0.001296335 -0.002169104 4 6 0.000959238 -0.001323191 -0.002590603 5 6 -0.000019466 -0.000631544 -0.000557236 6 6 -0.001688437 0.000279958 0.001887545 7 1 -0.000248952 0.000087258 0.000307991 8 1 -0.000047584 -0.000060672 -0.000071897 9 1 0.000009389 -0.000051596 -0.000048324 10 1 -0.000224238 0.000090534 0.000345882 11 6 0.000342570 -0.000455110 -0.002686538 12 1 -0.000145780 0.000109069 -0.000238309 13 1 0.000007612 -0.000131878 -0.000349187 14 6 -0.000242483 -0.001545648 -0.000343590 15 1 -0.000218018 -0.000282665 0.000087966 16 1 -0.000049673 -0.000169442 -0.000165621 17 8 0.002624473 0.000500056 0.000078077 18 16 0.003421544 0.000419245 0.005938296 19 8 -0.002593575 0.004915981 -0.000424005 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938296 RMS 0.001492434 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 = 0.004565879 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 5.57494 # 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 -2.612768 -1.130746 -0.174190 2 6 0 -1.464916 -1.392152 0.575582 3 6 0 -0.515572 -0.377984 0.765736 4 6 0 -0.758837 0.911641 0.248214 5 6 0 -1.939981 1.181027 -0.451706 6 6 0 -2.852982 0.151115 -0.685248 7 1 0 -3.322850 -1.933119 -0.372159 8 1 0 -1.285760 -2.389741 0.971573 9 1 0 -2.127386 2.178376 -0.846259 10 1 0 -3.747450 0.340635 -1.275781 11 6 0 0.370390 1.890975 0.301521 12 1 0 0.659344 2.166616 1.333345 13 1 0 0.194250 2.812555 -0.286038 14 6 0 0.832748 -0.656706 1.317968 15 1 0 1.093293 -0.020382 2.179044 16 1 0 0.963573 -1.699720 1.647965 17 8 0 1.530480 1.313587 -0.334016 18 16 0 1.988781 -0.287606 -0.088490 19 8 0 1.679905 -1.263400 -1.124149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402123 0.000000 4 C 2.790489 2.431703 1.410723 0.000000 5 C 2.423624 2.811096 2.437544 1.399128 0.000000 6 C 1.400732 2.428599 2.801568 2.415615 1.396005 7 H 1.089593 2.154711 3.405005 3.879651 3.408308 8 H 2.158423 1.088158 2.163960 3.420529 3.899245 9 H 3.411387 3.899893 3.425120 2.162270 1.088805 10 H 2.160086 3.411753 3.889632 3.403001 2.156920 11 C 4.272742 3.771257 2.479637 1.495691 2.531638 12 H 4.883848 4.213255 2.859650 2.182592 3.303677 13 H 4.841640 4.601606 3.433601 2.192549 2.691518 14 C 3.784551 2.524138 1.483446 2.477343 3.767895 15 H 4.528300 3.316214 2.171121 2.833224 4.191060 16 H 4.053911 2.672482 2.170987 3.427128 4.597603 17 O 4.813191 4.137727 2.873534 2.396148 3.474985 18 S 4.678940 3.686330 2.647575 3.016781 4.209986 19 O 4.398529 3.577088 3.029150 3.544242 4.419387 6 7 8 9 10 6 C 0.000000 7 H 2.159359 0.000000 8 H 3.414262 2.482711 0.000000 9 H 2.159213 4.307934 4.988039 0.000000 10 H 1.088449 2.483300 4.308767 2.487245 0.000000 11 C 3.793541 5.358878 4.638570 2.763853 4.674189 12 H 4.524753 5.964432 4.967363 3.537891 5.437056 13 H 4.065495 5.907524 5.553007 2.471037 4.756782 14 C 4.272008 4.664199 2.758890 4.635079 5.357279 15 H 4.879207 5.446974 3.568156 4.935561 5.958099 16 H 4.841029 4.744344 2.448088 5.551108 5.908052 17 O 4.548565 5.839295 4.832225 3.793446 5.448863 18 S 4.898088 5.567909 4.033028 4.857788 5.891409 19 O 4.768705 5.103095 3.802086 5.139893 5.661458 11 12 13 14 15 11 C 0.000000 12 H 1.106405 0.000000 13 H 1.107050 1.804425 0.000000 14 C 2.781658 2.828685 3.875085 0.000000 15 H 2.775062 2.384634 3.861404 1.101927 0.000000 16 H 3.880447 3.891028 4.969190 1.101767 1.766083 17 O 1.443292 2.065582 2.008661 2.664195 2.878554 18 S 2.741809 3.132447 3.587529 1.857625 2.452553 19 O 3.701006 4.341179 4.418485 2.655125 3.577750 16 17 18 19 16 H 0.000000 17 O 3.650979 0.000000 18 S 2.461786 1.683491 0.000000 19 O 2.896225 2.699537 1.456080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163945 0.8555568 0.7063859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3681841801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000507 -0.000202 -0.000065 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) = -0.715485379289E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-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=1.50D-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=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001765991 0.000173398 0.001599327 2 6 -0.000513164 -0.000553157 -0.000598634 3 6 0.000248787 -0.001093442 -0.001796301 4 6 0.000754344 -0.001169418 -0.002318474 5 6 -0.000073001 -0.000637905 -0.000620256 6 6 -0.001633152 0.000251165 0.001762523 7 1 -0.000225119 0.000078022 0.000284176 8 1 -0.000044211 -0.000053877 -0.000070304 9 1 0.000011898 -0.000058561 -0.000072668 10 1 -0.000207473 0.000082334 0.000326329 11 6 0.000296405 -0.000481529 -0.002423092 12 1 -0.000147915 0.000100010 -0.000224077 13 1 0.000020957 -0.000137785 -0.000326703 14 6 -0.000309267 -0.001172233 -0.000273344 15 1 -0.000188956 -0.000203792 0.000059265 16 1 -0.000045300 -0.000124467 -0.000114079 17 8 0.002600593 0.000360254 0.000556210 18 16 0.003057828 0.000206072 0.004888168 19 8 -0.001837262 0.004434912 -0.000638066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888168 RMS 0.001307013 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 = 0.005039003 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 5.84058 # 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 -2.621277 -1.129879 -0.166541 2 6 0 -1.467414 -1.394710 0.573042 3 6 0 -0.514645 -0.382893 0.757537 4 6 0 -0.755425 0.906185 0.237363 5 6 0 -1.940377 1.178103 -0.454850 6 6 0 -2.860890 0.152157 -0.676885 7 1 0 -3.336529 -1.929582 -0.356419 8 1 0 -1.288271 -2.392759 0.967873 9 1 0 -2.126667 2.175072 -0.850973 10 1 0 -3.760633 0.345189 -1.258204 11 6 0 0.371587 1.888613 0.290125 12 1 0 0.650879 2.172939 1.322447 13 1 0 0.195183 2.805460 -0.305111 14 6 0 0.831109 -0.661842 1.316555 15 1 0 1.083453 -0.029656 2.183100 16 1 0 0.960960 -1.706484 1.642509 17 8 0 1.540029 1.314717 -0.331227 18 16 0 1.994139 -0.287309 -0.080144 19 8 0 1.674275 -1.248096 -1.127059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395893 0.000000 3 C 2.418638 1.401992 0.000000 4 C 2.791075 2.431815 1.410772 0.000000 5 C 2.423536 2.810626 2.437068 1.399003 0.000000 6 C 1.400529 2.428351 2.801555 2.416070 1.396140 7 H 1.089570 2.154895 3.405316 3.880239 3.408318 8 H 2.158394 1.088157 2.163862 3.420614 3.898773 9 H 3.411127 3.899458 3.424778 2.162142 1.088837 10 H 2.160019 3.411680 3.889698 3.403339 2.156955 11 C 4.275169 3.773881 2.482664 1.496029 2.530808 12 H 4.881874 4.216265 2.865282 2.181688 3.295920 13 H 4.841337 4.601827 3.434919 2.192072 2.689113 14 C 3.786503 2.524504 1.483701 2.477994 3.768874 15 H 4.522867 3.310979 2.170466 2.836047 4.190586 16 H 4.054326 2.671697 2.170825 3.427310 4.597555 17 O 4.829041 4.147699 2.879057 2.399854 3.485279 18 S 4.692489 3.692606 2.646666 3.014189 4.215240 19 O 4.403219 3.575199 3.015236 3.522217 4.404999 6 7 8 9 10 6 C 0.000000 7 H 2.159298 0.000000 8 H 3.413936 2.482668 0.000000 9 H 2.159068 4.307730 4.987604 0.000000 10 H 1.088453 2.483478 4.308636 2.486796 0.000000 11 C 3.794640 5.361600 4.641618 2.761419 4.674904 12 H 4.518120 5.962272 4.973089 3.526829 5.427879 13 H 4.064211 5.907304 5.553612 2.467051 4.754977 14 C 4.274021 4.666392 2.758519 4.636238 5.359813 15 H 4.875491 5.440139 3.561756 4.936730 5.953843 16 H 4.841557 4.744881 2.446456 5.551340 5.909055 17 O 4.564987 5.857211 4.840694 3.801974 5.467750 18 S 4.911266 5.584747 4.038004 4.861948 5.908069 19 O 4.767713 5.115316 3.804691 5.122642 5.665155 11 12 13 14 15 11 C 0.000000 12 H 1.106586 0.000000 13 H 1.107264 1.804630 0.000000 14 C 2.787389 2.840510 3.880256 0.000000 15 H 2.787448 2.404011 3.875320 1.101923 0.000000 16 H 3.886004 3.904934 4.973659 1.101991 1.766068 17 O 1.442461 2.064406 2.007886 2.669183 2.887498 18 S 2.739418 3.134394 3.584979 1.855716 2.453162 19 O 3.680265 4.330231 4.392565 2.650637 3.576425 16 17 18 19 16 H 0.000000 17 O 3.654943 0.000000 18 S 2.459482 1.683967 0.000000 19 O 2.896454 2.686891 1.456522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248395 0.8534394 0.7048784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3671124531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000523 -0.000172 -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) = -0.721788201422E-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=8.40D-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= 56 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 -0.001645012 0.000163319 0.001517893 2 6 -0.000539538 -0.000454363 -0.000464988 3 6 0.000126174 -0.000924683 -0.001537510 4 6 0.000595068 -0.001029083 -0.002097580 5 6 -0.000120510 -0.000614917 -0.000647326 6 6 -0.001529251 0.000224050 0.001619543 7 1 -0.000202353 0.000071665 0.000265300 8 1 -0.000044220 -0.000044323 -0.000057144 9 1 0.000009734 -0.000061007 -0.000084510 10 1 -0.000186682 0.000073053 0.000301658 11 6 0.000230610 -0.000453899 -0.002180247 12 1 -0.000152512 0.000095140 -0.000212991 13 1 0.000029102 -0.000139484 -0.000303735 14 6 -0.000331623 -0.000909726 -0.000270988 15 1 -0.000162224 -0.000146807 0.000034952 16 1 -0.000041966 -0.000093295 -0.000079735 17 8 0.002484978 0.000295538 0.000958643 18 16 0.002670456 0.000007936 0.004019837 19 8 -0.001190232 0.003940886 -0.000781073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004019837 RMS 0.001148581 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 = 0.005800673 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.10624 # 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 -2.630117 -1.128945 -0.158388 2 6 0 -1.470323 -1.397042 0.570961 3 6 0 -0.514142 -0.387526 0.749589 4 6 0 -0.752394 0.900815 0.226336 5 6 0 -1.941034 1.175017 -0.458443 6 6 0 -2.869112 0.153161 -0.668347 7 1 0 -3.350454 -1.925988 -0.339917 8 1 0 -1.291138 -2.395479 0.964788 9 1 0 -2.126048 2.171386 -0.856763 10 1 0 -3.774093 0.349650 -1.240301 11 6 0 0.372513 1.886197 0.278640 12 1 0 0.641129 2.179924 1.311380 13 1 0 0.196502 2.797766 -0.325136 14 6 0 0.829228 -0.666400 1.314924 15 1 0 1.073961 -0.037214 2.185885 16 1 0 0.958213 -1.712179 1.638113 17 8 0 1.550164 1.315778 -0.326626 18 16 0 1.999358 -0.287337 -0.072454 19 8 0 1.670415 -1.232978 -1.130770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418982 1.401896 0.000000 4 C 2.791735 2.431941 1.410808 0.000000 5 C 2.423450 2.810112 2.436576 1.398919 0.000000 6 C 1.400347 2.428090 2.801565 2.416596 1.396273 7 H 1.089548 2.155081 3.405665 3.880899 3.408335 8 H 2.158355 1.088156 2.163772 3.420689 3.898255 9 H 3.410864 3.898980 3.424418 2.162031 1.088871 10 H 2.159968 3.411592 3.889777 3.403744 2.156997 11 C 4.277600 3.776394 2.485511 1.496372 2.530132 12 H 4.879537 4.219139 2.870899 2.180676 3.287808 13 H 4.841140 4.601925 3.436005 2.191563 2.687033 14 C 3.788359 2.524927 1.483920 2.478451 3.769616 15 H 4.517487 3.306130 2.169732 2.838187 4.189531 16 H 4.055082 2.671313 2.170717 3.427395 4.597509 17 O 4.845588 4.157932 2.884587 2.404108 3.496521 18 S 4.706138 3.699205 2.646409 3.012162 4.220682 19 O 4.410321 3.575898 3.003803 3.502116 4.392383 6 7 8 9 10 6 C 0.000000 7 H 2.159262 0.000000 8 H 3.413604 2.482632 0.000000 9 H 2.158906 4.307525 4.987121 0.000000 10 H 1.088453 2.483685 4.308505 2.486337 0.000000 11 C 3.795830 5.364313 4.644489 2.759217 4.675735 12 H 4.510973 5.959701 4.978764 3.515422 5.418041 13 H 4.063215 5.907196 5.553987 2.463579 4.753569 14 C 4.275835 4.668491 2.758308 4.637124 5.362098 15 H 4.871417 5.433470 3.556148 4.937173 5.949121 16 H 4.842279 4.745833 2.445372 5.551500 5.910256 17 O 4.582407 5.875822 4.849142 3.811516 5.487797 18 S 4.924543 5.601536 4.043204 4.866152 5.924724 19 O 4.768912 5.129799 3.809668 5.106653 5.670924 11 12 13 14 15 11 C 0.000000 12 H 1.106789 0.000000 13 H 1.107467 1.804884 0.000000 14 C 2.792531 2.852535 3.884661 0.000000 15 H 2.798057 2.422355 3.887450 1.101972 0.000000 16 H 3.890954 3.918644 4.977365 1.102154 1.766059 17 O 1.441731 2.063046 2.007160 2.672726 2.893107 18 S 2.737544 3.138019 3.582178 1.854107 2.453369 19 O 3.660634 4.321045 4.366734 2.647646 3.575726 16 17 18 19 16 H 0.000000 17 O 3.657750 0.000000 18 S 2.457682 1.684148 0.000000 19 O 2.898893 2.675307 1.456871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332325 0.8510107 0.7031949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3487812066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -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) = -0.727414378258E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-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 -0.001517498 0.000161093 0.001446898 2 6 -0.000553185 -0.000358944 -0.000325248 3 6 0.000046727 -0.000781810 -0.001343198 4 6 0.000469206 -0.000901685 -0.001904859 5 6 -0.000158934 -0.000577762 -0.000650802 6 6 -0.001400702 0.000197897 0.001465458 7 1 -0.000181154 0.000067476 0.000249608 8 1 -0.000045557 -0.000034023 -0.000039157 9 1 0.000005636 -0.000060659 -0.000088806 10 1 -0.000164680 0.000063613 0.000273529 11 6 0.000163190 -0.000402056 -0.001960077 12 1 -0.000156293 0.000091694 -0.000205157 13 1 0.000034651 -0.000139380 -0.000280723 14 6 -0.000332107 -0.000735350 -0.000297840 15 1 -0.000138386 -0.000108914 0.000016019 16 1 -0.000039780 -0.000072747 -0.000059600 17 8 0.002314857 0.000268363 0.001278591 18 16 0.002311256 -0.000135227 0.003285495 19 8 -0.000657245 0.003458421 -0.000860132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458421 RMS 0.001013367 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 = 0.006870791 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37191 # 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 -2.639192 -1.127905 -0.149716 2 6 0 -1.473634 -1.399084 0.569484 3 6 0 -0.513970 -0.391875 0.741804 4 6 0 -0.749720 0.895570 0.215167 5 6 0 -1.941946 1.171837 -0.462418 6 6 0 -2.877471 0.154113 -0.659792 7 1 0 -3.364556 -1.922278 -0.322600 8 1 0 -1.294469 -2.397761 0.962704 9 1 0 -2.125637 2.167429 -0.863373 10 1 0 -3.787532 0.353928 -1.222452 11 6 0 0.373103 1.883844 0.267121 12 1 0 0.630079 2.187669 1.300135 13 1 0 0.198122 2.789581 -0.346012 14 6 0 0.827181 -0.670618 1.312923 15 1 0 1.064914 -0.043632 2.187524 16 1 0 0.955295 -1.717204 1.634243 17 8 0 1.560657 1.316855 -0.320239 18 16 0 2.004398 -0.287635 -0.065448 19 8 0 1.668323 -1.218269 -1.135138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419322 1.401826 0.000000 4 C 2.792436 2.432083 1.410830 0.000000 5 C 2.423375 2.809585 2.436075 1.398874 0.000000 6 C 1.400187 2.427817 2.801555 2.417155 1.396397 7 H 1.089527 2.155257 3.406014 3.881601 3.408360 8 H 2.158308 1.088154 2.163690 3.420759 3.897721 9 H 3.410612 3.898487 3.424048 2.161949 1.088904 10 H 2.159925 3.411482 3.889825 3.404179 2.157039 11 C 4.279989 3.778819 2.488196 1.496702 2.529552 12 H 4.876807 4.221879 2.876566 2.179569 3.279302 13 H 4.841032 4.601936 3.436871 2.191028 2.685245 14 C 3.790009 2.525294 1.484102 2.478836 3.770217 15 H 4.512066 3.301443 2.168929 2.839927 4.188169 16 H 4.055875 2.671069 2.170641 3.427454 4.597451 17 O 4.862578 4.168315 2.889943 2.408730 3.508486 18 S 4.719755 3.706098 2.646639 3.010628 4.226260 19 O 4.419718 3.579151 2.994702 3.484045 4.381690 6 7 8 9 10 6 C 0.000000 7 H 2.159247 0.000000 8 H 3.413275 2.482610 0.000000 9 H 2.158736 4.307326 4.986618 0.000000 10 H 1.088451 2.483899 4.308371 2.485884 0.000000 11 C 3.797021 5.366976 4.647233 2.757198 4.676576 12 H 4.503285 5.956681 4.984368 3.503591 5.407527 13 H 4.062441 5.907186 5.554195 2.460609 4.752473 14 C 4.277409 4.670358 2.758093 4.637878 5.364084 15 H 4.867104 5.426807 3.550886 4.937244 5.944091 16 H 4.842986 4.746831 2.444496 5.551631 5.911405 17 O 4.600461 5.894888 4.857578 3.821941 5.508570 18 S 4.937715 5.618172 4.048735 4.870443 5.941104 19 O 4.772172 5.146428 3.817103 5.092243 5.678537 11 12 13 14 15 11 C 0.000000 12 H 1.107007 0.000000 13 H 1.107660 1.805183 0.000000 14 C 2.797349 2.865104 3.888542 0.000000 15 H 2.807439 2.440337 3.898362 1.102068 0.000000 16 H 3.895577 3.932611 4.980545 1.102272 1.766063 17 O 1.441094 2.061529 2.006511 2.674931 2.895783 18 S 2.736247 3.143358 3.579191 1.852680 2.453171 19 O 3.642394 4.313806 4.341322 2.645835 3.575466 16 17 18 19 16 H 0.000000 17 O 3.659505 0.000000 18 S 2.456264 1.684106 0.000000 19 O 2.902898 2.665053 1.457142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414605 0.8483387 0.7013566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3142633041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 -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) = -0.732458766668E-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=5.80D-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 -0.001392842 0.000163427 0.001378915 2 6 -0.000559119 -0.000270972 -0.000192892 3 6 -0.000006961 -0.000661959 -0.001184983 4 6 0.000369403 -0.000788938 -0.001727300 5 6 -0.000185401 -0.000535792 -0.000639355 6 6 -0.001263560 0.000174096 0.001308180 7 1 -0.000161709 0.000064832 0.000235431 8 1 -0.000047274 -0.000024155 -0.000020476 9 1 0.000001598 -0.000058807 -0.000088927 10 1 -0.000143357 0.000054847 0.000243751 11 6 0.000104088 -0.000344263 -0.001762402 12 1 -0.000157545 0.000088090 -0.000200041 13 1 0.000038738 -0.000138711 -0.000257728 14 6 -0.000319939 -0.000624965 -0.000335472 15 1 -0.000117336 -0.000085661 0.000002160 16 1 -0.000037997 -0.000059992 -0.000050116 17 8 0.002113847 0.000258957 0.001513042 18 16 0.001999152 -0.000216776 0.002665707 19 8 -0.000233786 0.003006742 -0.000887494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006742 RMS 0.000898483 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 = 0.008230340 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.63760 # 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 -2.648435 -1.126726 -0.140551 2 6 0 -1.477344 -1.400794 0.568698 3 6 0 -0.514069 -0.395951 0.734169 4 6 0 -0.747375 0.890466 0.203935 5 6 0 -1.943078 1.168602 -0.466715 6 6 0 -2.885828 0.155013 -0.651364 7 1 0 -3.378775 -1.918401 -0.304493 8 1 0 -1.298340 -2.399527 0.961845 9 1 0 -2.125443 2.163276 -0.870630 10 1 0 -3.800716 0.357975 -1.204989 11 6 0 0.373338 1.881611 0.255615 12 1 0 0.617832 2.196183 1.288686 13 1 0 0.199988 2.780971 -0.367614 14 6 0 0.825028 -0.674704 1.310457 15 1 0 1.056385 -0.049468 2.188183 16 1 0 0.952205 -1.721919 1.630400 17 8 0 1.571293 1.317995 -0.312188 18 16 0 2.009252 -0.288116 -0.059132 19 8 0 1.667920 -1.204126 -1.140006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419646 1.401781 0.000000 4 C 2.793163 2.432237 1.410832 0.000000 5 C 2.423312 2.809054 2.435572 1.398869 0.000000 6 C 1.400049 2.427532 2.801517 2.417727 1.396508 7 H 1.089506 2.155416 3.406349 3.882331 3.408392 8 H 2.158254 1.088153 2.163617 3.420825 3.897181 9 H 3.410374 3.897985 3.423674 2.161899 1.088935 10 H 2.159888 3.411347 3.889831 3.404629 2.157078 11 C 4.282307 3.781167 2.490741 1.497010 2.529017 12 H 4.873698 4.224498 2.882333 2.178388 3.270414 13 H 4.840988 4.601878 3.437533 2.190473 2.683707 14 C 3.791398 2.525537 1.484249 2.479234 3.770747 15 H 4.506571 3.296756 2.168071 2.841525 4.186759 16 H 4.056493 2.670776 2.170572 3.427525 4.597354 17 O 4.879777 4.178751 2.895031 2.413584 3.520937 18 S 4.733280 3.713297 2.647282 3.009527 4.231910 19 O 4.431233 3.584834 2.987768 3.468017 4.372925 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412951 2.482600 0.000000 9 H 2.158560 4.307139 4.986105 0.000000 10 H 1.088446 2.484113 4.308234 2.485447 0.000000 11 C 3.798146 5.369559 4.649883 2.755299 4.677345 12 H 4.495086 5.953225 4.989899 3.491315 5.396386 13 H 4.061825 5.907252 5.554278 2.458089 4.751603 14 C 4.278741 4.671917 2.757760 4.638594 5.365763 15 H 4.862703 5.420054 3.545619 4.937266 5.938944 16 H 4.843533 4.747611 2.443578 5.551739 5.912330 17 O 4.618819 5.914177 4.865997 3.833042 5.529666 18 S 4.950647 5.634613 4.054703 4.874787 5.957025 19 O 4.777306 5.165018 3.826939 5.079524 5.687738 11 12 13 14 15 11 C 0.000000 12 H 1.107235 0.000000 13 H 1.107842 1.805519 0.000000 14 C 2.802046 2.878436 3.892080 0.000000 15 H 2.816103 2.458530 3.908567 1.102201 0.000000 16 H 3.900070 3.947162 4.983363 1.102359 1.766088 17 O 1.440541 2.059879 2.005953 2.675956 2.896021 18 S 2.735506 3.150302 3.576016 1.851381 2.452617 19 O 3.625668 4.308518 4.316528 2.644905 3.575479 16 17 18 19 16 H 0.000000 17 O 3.660327 0.000000 18 S 2.455129 1.683875 0.000000 19 O 2.907835 2.656259 1.457350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494487 0.8454789 0.6993874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2649064358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000570 -0.000109 -0.000099 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) = -0.737000984955E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-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=7.37D-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 -0.001275321 0.000168652 0.001309686 2 6 -0.000559465 -0.000193536 -0.000075212 3 6 -0.000044671 -0.000563825 -0.001048389 4 6 0.000291008 -0.000691855 -0.001559561 5 6 -0.000198824 -0.000493870 -0.000618520 6 6 -0.001127434 0.000153922 0.001154608 7 1 -0.000144079 0.000063260 0.000221720 8 1 -0.000048920 -0.000015300 -0.000003374 9 1 -0.000001343 -0.000056245 -0.000086823 10 1 -0.000123722 0.000047257 0.000213993 11 6 0.000057439 -0.000290342 -0.001585677 12 1 -0.000155629 0.000083546 -0.000196730 13 1 0.000041805 -0.000137881 -0.000234790 14 6 -0.000300148 -0.000558052 -0.000372861 15 1 -0.000098966 -0.000072628 -0.000007346 16 1 -0.000036036 -0.000052642 -0.000047581 17 8 0.001897121 0.000256206 0.001663950 18 16 0.001736514 -0.000246016 0.002150082 19 8 0.000090671 0.002599348 -0.000877174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599348 RMS 0.000800895 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 = 0.009850117 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90332 # 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 -2.657795 -1.125376 -0.130941 2 6 0 -1.481454 -1.402155 0.568644 3 6 0 -0.514399 -0.399781 0.726702 4 6 0 -0.745329 0.885498 0.192733 5 6 0 -1.944372 1.165336 -0.471285 6 6 0 -2.894077 0.155874 -0.643177 7 1 0 -3.393065 -1.914309 -0.285676 8 1 0 -1.302801 -2.400748 0.962308 9 1 0 -2.125408 2.158974 -0.878417 10 1 0 -3.813468 0.361791 -1.188174 11 6 0 0.373234 1.879509 0.244156 12 1 0 0.604566 2.205404 1.276997 13 1 0 0.202056 2.771974 -0.389797 14 6 0 0.822823 -0.678828 1.307484 15 1 0 1.048415 -0.055191 2.188044 16 1 0 0.948975 -1.726618 1.626184 17 8 0 1.581880 1.319214 -0.302677 18 16 0 2.013933 -0.288688 -0.053484 19 8 0 1.669078 -1.190623 -1.145232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419956 1.401760 0.000000 4 C 2.793906 2.432395 1.410814 0.000000 5 C 2.423255 2.808515 2.435074 1.398904 0.000000 6 C 1.399934 2.427235 2.801462 2.418308 1.396603 7 H 1.089486 2.155556 3.406673 3.883079 3.408427 8 H 2.158188 1.088152 2.163552 3.420882 3.896634 9 H 3.410148 3.897474 3.423301 2.161879 1.088966 10 H 2.159858 3.411188 3.889807 3.405092 2.157112 11 C 4.284527 3.783448 2.493172 1.497292 2.528477 12 H 4.870255 4.227023 2.888234 2.177153 3.261183 13 H 4.840980 4.601757 3.438010 2.189902 2.682364 14 C 3.792516 2.525624 1.484364 2.479695 3.771250 15 H 4.500998 3.291961 2.167175 2.843181 4.185509 16 H 4.056818 2.670328 2.170490 3.427623 4.597198 17 O 4.896975 4.189160 2.899819 2.418562 3.533633 18 S 4.746693 3.720831 2.648300 3.008797 4.237561 19 O 4.444646 3.592766 2.982807 3.453953 4.365978 6 7 8 9 10 6 C 0.000000 7 H 2.159271 0.000000 8 H 3.412631 2.482597 0.000000 9 H 2.158379 4.306963 4.985581 0.000000 10 H 1.088441 2.484325 4.308090 2.485027 0.000000 11 C 3.799157 5.372037 4.652466 2.753449 4.677981 12 H 4.486440 5.949372 4.995369 3.478610 5.384700 13 H 4.061307 5.907366 5.554263 2.455933 4.750875 14 C 4.279854 4.673145 2.757252 4.639326 5.367158 15 H 4.858354 5.413165 3.540097 4.937496 5.933854 16 H 4.843843 4.748025 2.442474 5.551818 5.912945 17 O 4.637186 5.933467 4.874391 3.844563 5.550725 18 S 4.963258 5.650856 4.061201 4.879110 5.972373 19 O 4.784088 5.185349 3.839035 5.068443 5.698258 11 12 13 14 15 11 C 0.000000 12 H 1.107467 0.000000 13 H 1.108013 1.805885 0.000000 14 C 2.806757 2.892638 3.895401 0.000000 15 H 2.824471 2.477357 3.918476 1.102361 0.000000 16 H 3.904566 3.962492 4.985920 1.102428 1.766138 17 O 1.440063 2.058117 2.005497 2.675996 2.894350 18 S 2.735245 3.158637 3.572627 1.850185 2.451774 19 O 3.610447 4.305041 4.292437 2.644598 3.575634 16 17 18 19 16 H 0.000000 17 O 3.660350 0.000000 18 S 2.454193 1.683483 0.000000 19 O 2.913174 2.648922 1.457507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571577 0.8424780 0.6973135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2024211251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 -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) = -0.741106189401E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=7.62D-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=7.38D-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=5.80D-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=3.80D-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 -0.001166018 0.000175445 0.001237563 2 6 -0.000554790 -0.000128175 0.000024141 3 6 -0.000071574 -0.000485281 -0.000926583 4 6 0.000230393 -0.000610151 -0.001400424 5 6 -0.000200377 -0.000454095 -0.000591667 6 6 -0.000997517 0.000137995 0.001009778 7 1 -0.000128171 0.000062408 0.000207990 8 1 -0.000050209 -0.000007696 0.000011072 9 1 -0.000002897 -0.000053422 -0.000083510 10 1 -0.000106166 0.000041002 0.000185550 11 6 0.000023913 -0.000244638 -0.001427723 12 1 -0.000150592 0.000077829 -0.000194229 13 1 0.000044023 -0.000136830 -0.000212064 14 6 -0.000276149 -0.000518611 -0.000403203 15 1 -0.000083181 -0.000066156 -0.000013376 16 1 -0.000033679 -0.000048731 -0.000048897 17 8 0.001675320 0.000253659 0.001738303 18 16 0.001517758 -0.000238064 0.001729413 19 8 0.000329914 0.002243513 -0.000842134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243513 RMS 0.000717420 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 = 0.011691194 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.16905 # 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 -2.667235 -1.123830 -0.120946 2 6 0 -1.485953 -1.403172 0.569325 3 6 0 -0.514928 -0.403413 0.719437 4 6 0 -0.743540 0.880646 0.181650 5 6 0 -1.945760 1.162049 -0.476084 6 6 0 -2.902141 0.156716 -0.635310 7 1 0 -3.407389 -1.909955 -0.266255 8 1 0 -1.307877 -2.401433 0.964094 9 1 0 -2.125441 2.154552 -0.886652 10 1 0 -3.825672 0.365404 -1.172181 11 6 0 0.372828 1.877523 0.232767 12 1 0 0.590503 2.215229 1.265032 13 1 0 0.204294 2.762614 -0.412414 14 6 0 0.820606 -0.683119 1.304004 15 1 0 1.041010 -0.061166 2.187288 16 1 0 0.945653 -1.731525 1.621313 17 8 0 1.592251 1.320507 -0.291953 18 16 0 2.018464 -0.289272 -0.048448 19 8 0 1.671636 -1.177761 -1.150703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396400 0.000000 3 C 2.420262 1.401764 0.000000 4 C 2.794653 2.432548 1.410774 0.000000 5 C 2.423198 2.807964 2.434589 1.398977 0.000000 6 C 1.399839 2.426929 2.801405 2.418895 1.396678 7 H 1.089466 2.155676 3.406991 3.883833 3.408459 8 H 2.158109 1.088154 2.163495 3.420926 3.896077 9 H 3.409932 3.896949 3.422931 2.161887 1.088996 10 H 2.159836 3.411010 3.889772 3.405564 2.157142 11 C 4.286631 3.785669 2.495521 1.497549 2.527889 12 H 4.866529 4.229481 2.894294 2.175891 3.251663 13 H 4.840979 4.601577 3.438327 2.189316 2.681156 14 C 3.793381 2.525558 1.484454 2.480240 3.771755 15 H 4.495361 3.286993 2.166255 2.845032 4.184567 16 H 4.056811 2.669682 2.170382 3.427745 4.596968 17 O 4.913985 4.199472 2.904309 2.423571 3.546341 18 S 4.759991 3.728720 2.649670 3.008375 4.243145 19 O 4.459721 3.602732 2.979614 3.441697 4.360663 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412315 2.482592 0.000000 9 H 2.158190 4.306796 4.985045 0.000000 10 H 1.088435 2.484536 4.307940 2.484625 0.000000 11 C 3.800020 5.374388 4.655005 2.751580 4.678438 12 H 4.477426 5.945177 5.000799 3.465513 5.372566 13 H 4.060828 5.907496 5.554171 2.454039 4.750209 14 C 4.280783 4.674054 2.756553 4.640101 5.368313 15 H 4.854170 5.406121 3.534165 4.938109 5.928961 16 H 4.843895 4.748023 2.441129 5.551856 5.913228 17 O 4.655304 5.952558 4.882749 3.856233 5.571437 18 S 4.975506 5.666916 4.068294 4.883320 5.987095 19 O 4.792275 5.207193 3.853212 5.058837 5.709835 11 12 13 14 15 11 C 0.000000 12 H 1.107700 0.000000 13 H 1.108173 1.806270 0.000000 14 C 2.811572 2.907729 3.898590 0.000000 15 H 2.832866 2.497096 3.928393 1.102540 0.000000 16 H 3.909145 3.978686 4.988281 1.102487 1.766217 17 O 1.439649 2.056266 2.005145 2.675263 2.891284 18 S 2.735361 3.168096 3.568991 1.849082 2.450707 19 O 3.596617 4.303140 4.269042 2.644714 3.575844 16 17 18 19 16 H 0.000000 17 O 3.659724 0.000000 18 S 2.453389 1.682956 0.000000 19 O 2.918523 2.642934 1.457624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645771 0.8393755 0.6951627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1287910769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000581 -0.000099 -0.000125 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) = -0.744826108859E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.001064491 0.000182689 0.001162294 2 6 -0.000544769 -0.000074903 0.000104062 3 6 -0.000090614 -0.000423397 -0.000816437 4 6 0.000184120 -0.000541989 -0.001250380 5 6 -0.000192537 -0.000417078 -0.000560710 6 6 -0.000876521 0.000125935 0.000876862 7 1 -0.000113784 0.000061973 0.000194093 8 1 -0.000050926 -0.000001368 0.000022478 9 1 -0.000003226 -0.000050555 -0.000079485 10 1 -0.000090710 0.000035989 0.000159296 11 6 0.000002222 -0.000208163 -0.001286204 12 1 -0.000142888 0.000071032 -0.000191715 13 1 0.000045492 -0.000135357 -0.000189802 14 6 -0.000250458 -0.000494923 -0.000423063 15 1 -0.000069828 -0.000063535 -0.000016816 16 1 -0.000030974 -0.000046720 -0.000051810 17 8 0.001456654 0.000247891 0.001747032 18 16 0.001334589 -0.000208110 0.001392816 19 8 0.000498652 0.001940590 -0.000792511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940590 RMS 0.000645035 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013706255 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.43481 # 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 -2.676724 -1.122068 -0.110627 2 6 0 -1.490824 -1.403864 0.570712 3 6 0 -0.515631 -0.406896 0.712402 4 6 0 -0.741968 0.875877 0.170757 5 6 0 -1.947180 1.158747 -0.481074 6 6 0 -2.909969 0.157562 -0.627809 7 1 0 -3.421724 -1.905298 -0.246340 8 1 0 -1.313567 -2.401616 0.967144 9 1 0 -2.125447 2.150029 -0.895271 10 1 0 -3.837264 0.368858 -1.157108 11 6 0 0.372169 1.875617 0.221457 12 1 0 0.575867 2.225538 1.252754 13 1 0 0.206679 2.752903 -0.435328 14 6 0 0.818406 -0.687667 1.300047 15 1 0 1.034143 -0.067650 2.186078 16 1 0 0.942288 -1.736794 1.615619 17 8 0 1.602268 1.321855 -0.280283 18 16 0 2.022869 -0.289807 -0.043946 19 8 0 1.675429 -1.165479 -1.156336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420571 1.401792 0.000000 4 C 2.795397 2.432687 1.410715 0.000000 5 C 2.423134 2.807398 2.434122 1.399083 0.000000 6 C 1.399762 2.426618 2.801363 2.419487 1.396734 7 H 1.089446 2.155779 3.407311 3.884585 3.408482 8 H 2.158015 1.088158 2.163447 3.420953 3.895508 9 H 3.409720 3.896409 3.422570 2.161918 1.089027 10 H 2.159823 3.410818 3.889743 3.406046 2.157166 11 C 4.288606 3.787838 2.497816 1.497782 2.527218 12 H 4.862573 4.231896 2.900527 2.174624 3.241907 13 H 4.840954 4.601341 3.438509 2.188719 2.680025 14 C 3.794027 2.525354 1.484525 2.480873 3.772280 15 H 4.489675 3.281819 2.165320 2.847163 4.184021 16 H 4.056484 2.668840 2.170244 3.427885 4.596662 17 O 4.930650 4.209626 2.908523 2.428533 3.558862 18 S 4.773183 3.736972 2.651368 3.008195 4.248608 19 O 4.476229 3.614509 2.977981 3.431051 4.356753 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412003 2.482579 0.000000 9 H 2.157993 4.306637 4.984497 0.000000 10 H 1.088429 2.484745 4.307785 2.484239 0.000000 11 C 3.800710 5.376595 4.657518 2.749631 4.678684 12 H 4.468120 5.940691 5.006204 3.452073 5.360076 13 H 4.060337 5.907610 5.554020 2.452308 4.749538 14 C 4.281568 4.674681 2.755677 4.640927 5.369275 15 H 4.850227 5.398922 3.527739 4.939213 5.924360 16 H 4.843701 4.747619 2.439548 5.551842 5.913197 17 O 4.672969 5.971278 4.891054 3.867808 5.591559 18 S 4.987377 5.682813 4.076008 4.887338 6.001177 19 O 4.801630 5.230334 3.869276 5.050485 5.722235 11 12 13 14 15 11 C 0.000000 12 H 1.107931 0.000000 13 H 1.108325 1.806664 0.000000 14 C 2.816542 2.923666 3.901699 0.000000 15 H 2.841520 2.517900 3.938526 1.102731 0.000000 16 H 3.913852 3.995748 4.990479 1.102543 1.766324 17 O 1.439284 2.054348 2.004895 2.673960 2.887288 18 S 2.735747 3.178397 3.565082 1.848063 2.449478 19 O 3.584001 4.302527 4.246268 2.645110 3.576060 16 17 18 19 16 H 0.000000 17 O 3.658600 0.000000 18 S 2.452668 1.682324 0.000000 19 O 2.923633 2.638115 1.457712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717183 0.8362041 0.6929612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0460926954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000581 -0.000102 -0.000140 Rot= 1.000000 0.000207 -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) = -0.748200996368E-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=7.37D-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 -0.000969603 0.000189192 0.001084390 2 6 -0.000529175 -0.000032754 0.000165002 3 6 -0.000103586 -0.000374573 -0.000716494 4 6 0.000149014 -0.000484839 -0.001110185 5 6 -0.000178509 -0.000382765 -0.000526775 6 6 -0.000765648 0.000116971 0.000757421 7 1 -0.000100661 0.000061680 0.000180041 8 1 -0.000050920 0.000003770 0.000030880 9 1 -0.000002704 -0.000047738 -0.000074975 10 1 -0.000077206 0.000031993 0.000135714 11 6 -0.000009776 -0.000180075 -0.001158932 12 1 -0.000133165 0.000063428 -0.000188669 13 1 0.000046309 -0.000133298 -0.000168282 14 6 -0.000224843 -0.000478849 -0.000431552 15 1 -0.000058669 -0.000062903 -0.000018469 16 1 -0.000028084 -0.000045484 -0.000054897 17 8 0.001247549 0.000237748 0.001703361 18 16 0.001178929 -0.000168571 0.001127774 19 8 0.000610745 0.001687068 -0.000735353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703361 RMS 0.000581172 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 = 0.015859269 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70060 # 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 -2.686238 -1.120076 -0.100043 2 6 0 -1.496039 -1.404257 0.572756 3 6 0 -0.516488 -0.410280 0.705618 4 6 0 -0.740573 0.871163 0.160104 5 6 0 -1.948577 1.155432 -0.486217 6 6 0 -2.917535 0.158435 -0.620689 7 1 0 -3.436046 -1.900310 -0.226036 8 1 0 -1.319848 -2.401340 0.971356 9 1 0 -2.125346 2.145418 -0.904218 10 1 0 -3.848222 0.372201 -1.142985 11 6 0 0.371310 1.873754 0.210222 12 1 0 0.560862 2.236209 1.240129 13 1 0 0.209197 2.742845 -0.458433 14 6 0 0.816241 -0.692529 1.295661 15 1 0 1.027772 -0.074813 2.184555 16 1 0 0.938918 -1.742518 1.609025 17 8 0 1.611833 1.323229 -0.267920 18 16 0 2.027167 -0.290256 -0.039889 19 8 0 1.680296 -1.153680 -1.162073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420891 1.401843 0.000000 4 C 2.796126 2.432806 1.410636 0.000000 5 C 2.423058 2.806817 2.433680 1.399218 0.000000 6 C 1.399700 2.426307 2.801348 2.420079 1.396770 7 H 1.089427 2.155867 3.407636 3.885323 3.408492 8 H 2.157906 1.088164 2.163406 3.420960 3.894926 9 H 3.409509 3.895853 3.422220 2.161967 1.089057 10 H 2.159821 3.410621 3.889737 3.406535 2.157185 11 C 4.290440 3.789957 2.500082 1.497993 2.526437 12 H 4.858433 4.234291 2.906938 2.173370 3.231970 13 H 4.840883 4.601048 3.438580 2.188115 2.678925 14 C 3.794489 2.525033 1.484582 2.481591 3.772833 15 H 4.483953 3.276422 2.164379 2.849617 4.183919 16 H 4.055873 2.667825 2.170072 3.428030 4.596279 17 O 4.946851 4.219572 2.912487 2.433389 3.571040 18 S 4.786273 3.745572 2.653369 3.008202 4.253911 19 O 4.493958 3.627882 2.977713 3.421805 4.354021 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.411695 2.482554 0.000000 9 H 2.157789 4.306481 4.983936 0.000000 10 H 1.088424 2.484953 4.307627 2.483870 0.000000 11 C 3.801215 5.378646 4.660018 2.747557 4.678704 12 H 4.458591 5.935967 5.011604 3.438339 5.347315 13 H 4.059798 5.907681 5.553820 2.450660 4.748811 14 C 4.282245 4.675066 2.754648 4.641804 5.370089 15 H 4.846571 5.391573 3.520781 4.940860 5.920107 16 H 4.843292 4.746858 2.437764 5.551770 5.912893 17 O 4.690028 5.989494 4.899283 3.879095 5.610917 18 S 4.998873 5.698563 4.084336 4.891108 6.014637 19 O 4.811943 5.254577 3.887035 5.043159 5.735258 11 12 13 14 15 11 C 0.000000 12 H 1.108157 0.000000 13 H 1.108468 1.807059 0.000000 14 C 2.821693 2.940376 3.904760 0.000000 15 H 2.850587 2.539837 3.949006 1.102928 0.000000 16 H 3.918705 4.013637 4.992530 1.102598 1.766457 17 O 1.438956 2.052385 2.004743 2.672271 2.882756 18 S 2.736303 3.189283 3.560885 1.847122 2.448133 19 O 3.572393 4.302913 4.223997 2.645696 3.576264 16 17 18 19 16 H 0.000000 17 O 3.657122 0.000000 18 S 2.451992 1.681617 0.000000 19 O 2.928371 2.634250 1.457779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8786060 0.8329904 0.6907322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9563101763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 -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) = -0.751262170268E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=7.46D-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 -0.000880230 0.000193955 0.001004584 2 6 -0.000507965 -0.000000243 0.000208409 3 6 -0.000111751 -0.000335351 -0.000625996 4 6 0.000122228 -0.000435997 -0.000980436 5 6 -0.000161318 -0.000350787 -0.000490501 6 6 -0.000665287 0.000110079 0.000651834 7 1 -0.000088555 0.000061292 0.000165908 8 1 -0.000050103 0.000007846 0.000036525 9 1 -0.000001738 -0.000044996 -0.000070082 10 1 -0.000065455 0.000028761 0.000114976 11 6 -0.000014392 -0.000158671 -0.001044037 12 1 -0.000122116 0.000055349 -0.000184886 13 1 0.000046594 -0.000130616 -0.000147738 14 6 -0.000200378 -0.000465035 -0.000429450 15 1 -0.000049410 -0.000063048 -0.000018989 16 1 -0.000025189 -0.000044275 -0.000057363 17 8 0.001052742 0.000223562 0.001621104 18 16 0.001044097 -0.000128152 0.000921105 19 8 0.000678224 0.001476327 -0.000674967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621104 RMS 0.000523856 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 = 0.018140933 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.96640 # 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 -2.695755 -1.117849 -0.089250 2 6 0 -1.501564 -1.404381 0.575397 3 6 0 -0.517480 -0.413603 0.699094 4 6 0 -0.739323 0.866477 0.149722 5 6 0 -1.949916 1.152108 -0.491477 6 6 0 -2.924828 0.159353 -0.613943 7 1 0 -3.450333 -1.894973 -0.205441 8 1 0 -1.326674 -2.400654 0.976609 9 1 0 -2.125086 2.140732 -0.913438 10 1 0 -3.858555 0.375478 -1.129791 11 6 0 0.370300 1.871895 0.199046 12 1 0 0.545660 2.247145 1.227122 13 1 0 0.211841 2.732441 -0.481656 14 6 0 0.814119 -0.697736 1.290901 15 1 0 1.021844 -0.082750 2.182831 16 1 0 0.935570 -1.748746 1.601513 17 8 0 1.620881 1.324599 -0.255083 18 16 0 2.031376 -0.290600 -0.036187 19 8 0 1.686093 -1.142257 -1.167879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421225 1.401915 0.000000 4 C 2.796834 2.432901 1.410542 0.000000 5 C 2.422966 2.806221 2.433266 1.399377 0.000000 6 C 1.399651 2.426000 2.801370 2.420669 1.396787 7 H 1.089409 2.155943 3.407972 3.886042 3.408485 8 H 2.157783 1.088171 2.163373 3.420945 3.894332 9 H 3.409296 3.895284 3.421883 2.162030 1.089088 10 H 2.159828 3.410421 3.889763 3.407028 2.157198 11 C 4.292130 3.792032 2.502339 1.498187 2.525533 12 H 4.854152 4.236687 2.913530 2.172146 3.221893 13 H 4.840747 4.600698 3.438556 2.187504 2.677825 14 C 3.794803 2.524616 1.484629 2.482385 3.773418 15 H 4.478205 3.270802 2.163436 2.852416 4.184275 16 H 4.055025 2.666669 2.169867 3.428171 4.595823 17 O 4.962499 4.229266 2.916228 2.438095 3.582768 18 S 4.799263 3.754492 2.655642 3.008349 4.259035 19 O 4.512718 3.642647 2.978633 3.413755 4.352262 6 7 8 9 10 6 C 0.000000 7 H 2.159464 0.000000 8 H 3.411391 2.482516 0.000000 9 H 2.157579 4.306327 4.983365 0.000000 10 H 1.088419 2.485159 4.307465 2.483514 0.000000 11 C 3.801529 5.380534 4.662510 2.745331 4.678492 12 H 4.448897 5.931049 5.017014 3.424355 5.334350 13 H 4.059184 5.907688 5.553578 2.449038 4.747998 14 C 4.282845 4.675251 2.753490 4.642729 5.370794 15 H 4.843220 5.384085 3.513287 4.943068 5.916227 16 H 4.842702 4.745799 2.435823 5.551633 5.912359 17 O 4.706384 6.007106 4.907408 3.889958 5.629402 18 S 5.010012 5.714175 4.093236 4.894601 6.027514 19 O 4.823030 5.279748 3.906297 5.036650 5.748747 11 12 13 14 15 11 C 0.000000 12 H 1.108379 0.000000 13 H 1.108604 1.807448 0.000000 14 C 2.827035 2.957780 3.907788 0.000000 15 H 2.860166 2.562917 3.959911 1.103130 0.000000 16 H 3.923709 4.032288 4.994438 1.102657 1.766612 17 O 1.438652 2.050395 2.004681 2.670350 2.878003 18 S 2.736950 3.200539 3.556392 1.846249 2.446711 19 O 3.561588 4.304028 4.202095 2.646419 3.576456 16 17 18 19 16 H 0.000000 17 O 3.655414 0.000000 18 S 2.451335 1.680860 0.000000 19 O 2.932686 2.631126 1.457829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852709 0.8297553 0.6884943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8612128719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000569 -0.000117 -0.000171 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) = -0.754034531926E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.88D-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 -0.000795367 0.000196108 0.000923758 2 6 -0.000481574 0.000024161 0.000236158 3 6 -0.000115961 -0.000302646 -0.000544486 4 6 0.000101543 -0.000393164 -0.000861319 5 6 -0.000143566 -0.000320757 -0.000452379 6 6 -0.000575272 0.000104488 0.000559657 7 1 -0.000077275 0.000060617 0.000151787 8 1 -0.000048460 0.000011000 0.000039761 9 1 -0.000000679 -0.000042310 -0.000064853 10 1 -0.000055261 0.000026062 0.000097043 11 6 -0.000013742 -0.000142048 -0.000940020 12 1 -0.000110379 0.000047113 -0.000180418 13 1 0.000046477 -0.000127401 -0.000128328 14 6 -0.000177619 -0.000450179 -0.000418404 15 1 -0.000041745 -0.000063222 -0.000018873 16 1 -0.000022419 -0.000042650 -0.000058840 17 8 0.000875300 0.000206469 0.001513247 18 16 0.000925057 -0.000092049 0.000760194 19 8 0.000710941 0.001300410 -0.000613685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513247 RMS 0.000471669 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020580769 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.23222 # 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 -2.705250 -1.115391 -0.078297 2 6 0 -1.507357 -1.404265 0.578567 3 6 0 -0.518589 -0.416893 0.692832 4 6 0 -0.738192 0.861801 0.139627 5 6 0 -1.951179 1.148777 -0.496818 6 6 0 -2.931852 0.160329 -0.607548 7 1 0 -3.464555 -1.889288 -0.184648 8 1 0 -1.333983 -2.399604 0.982768 9 1 0 -2.124646 2.135980 -0.922870 10 1 0 -3.868298 0.378723 -1.117469 11 6 0 0.369181 1.870012 0.187905 12 1 0 0.530396 2.258274 1.213695 13 1 0 0.214614 2.721681 -0.504962 14 6 0 0.812044 -0.703296 1.285818 15 1 0 1.016307 -0.091503 2.180989 16 1 0 0.932256 -1.755491 1.593107 17 8 0 1.629379 1.325938 -0.241947 18 16 0 2.035508 -0.290836 -0.032760 19 8 0 1.692690 -1.131106 -1.173726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421576 1.402007 0.000000 4 C 2.797516 2.432969 1.410432 0.000000 5 C 2.422857 2.805611 2.432880 1.399556 0.000000 6 C 1.399613 2.425697 2.801430 2.421255 1.396785 7 H 1.089390 2.156007 3.408319 3.886734 3.408459 8 H 2.157646 1.088180 2.163348 3.420908 3.893727 9 H 3.409079 3.894701 3.421560 2.162103 1.089120 10 H 2.159846 3.410223 3.889826 3.407524 2.157205 11 C 4.293673 3.794062 2.504600 1.498365 2.524500 12 H 4.849770 4.239106 2.920306 2.170962 3.211706 13 H 4.840534 4.600288 3.438450 2.186890 2.676706 14 C 3.794995 2.524120 1.484669 2.483246 3.774038 15 H 4.472439 3.264963 2.162497 2.855559 4.185083 16 H 4.053983 2.665402 2.169630 3.428297 4.595298 17 O 4.977537 4.238675 2.919766 2.442624 3.593987 18 S 4.812147 3.763687 2.658155 3.008605 4.263979 19 O 4.532338 3.658613 2.980586 3.406723 4.351304 6 7 8 9 10 6 C 0.000000 7 H 2.159525 0.000000 8 H 3.411091 2.482462 0.000000 9 H 2.157361 4.306172 4.982783 0.000000 10 H 1.088415 2.485365 4.307301 2.483172 0.000000 11 C 3.801655 5.382255 4.664997 2.742943 4.678053 12 H 4.439084 5.925983 5.022456 3.410149 5.321236 13 H 4.058484 5.907615 5.553291 2.447413 4.747082 14 C 4.283391 4.675269 2.752223 4.643699 5.371420 15 H 4.840178 5.376466 3.505271 4.945828 5.912724 16 H 4.841961 4.744498 2.433770 5.551427 5.911634 17 O 4.721984 6.024045 4.915394 3.900324 5.646964 18 S 5.020816 5.729643 4.102642 4.897817 6.039853 19 O 4.834744 5.305685 3.926869 5.030788 5.762580 11 12 13 14 15 11 C 0.000000 12 H 1.108595 0.000000 13 H 1.108735 1.807829 0.000000 14 C 2.832570 2.975806 3.910790 0.000000 15 H 2.870314 2.587126 3.971278 1.103334 0.000000 16 H 3.928858 4.051637 4.996196 1.102721 1.766784 17 O 1.438363 2.048391 2.004703 2.668312 2.873259 18 S 2.737628 3.212005 3.551604 1.845437 2.445239 19 O 3.551398 4.305648 4.180421 2.647247 3.576644 16 17 18 19 16 H 0.000000 17 O 3.653575 0.000000 18 S 2.450678 1.680077 0.000000 19 O 2.936577 2.628552 1.457869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917445 0.8265159 0.6862619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7623067144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000560 -0.000127 -0.000187 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) = -0.756538624452E-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=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-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 -0.000714532 0.000195320 0.000842614 2 6 -0.000450366 0.000041960 0.000250406 3 6 -0.000116968 -0.000274396 -0.000471532 4 6 0.000085085 -0.000354351 -0.000752877 5 6 -0.000126773 -0.000292214 -0.000412747 6 6 -0.000495231 0.000099298 0.000480042 7 1 -0.000066699 0.000059516 0.000137785 8 1 -0.000046038 0.000013351 0.000040962 9 1 0.000000224 -0.000039646 -0.000059336 10 1 -0.000046442 0.000023719 0.000081744 11 6 -0.000009513 -0.000128458 -0.000845721 12 1 -0.000098480 0.000038969 -0.000175496 13 1 0.000046095 -0.000123845 -0.000110119 14 6 -0.000156727 -0.000432471 -0.000400323 15 1 -0.000035388 -0.000062987 -0.000018468 16 1 -0.000019850 -0.000040395 -0.000059220 17 8 0.000716691 0.000187893 0.001390998 18 16 0.000818235 -0.000062694 0.000633956 19 8 0.000716677 0.001151430 -0.000552669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390998 RMS 0.000423647 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 = 0.023247360 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 8.49805 # 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 -2.714700 -1.112711 -0.067233 2 6 0 -1.513370 -1.403935 0.582190 3 6 0 -0.519799 -0.420167 0.686823 4 6 0 -0.737160 0.857126 0.129823 5 6 0 -1.952364 1.145446 -0.502199 6 6 0 -2.938620 0.161372 -0.601468 7 1 0 -3.478676 -1.883268 -0.163744 8 1 0 -1.341699 -2.398233 0.989693 9 1 0 -2.124030 2.131179 -0.932447 10 1 0 -3.877497 0.381962 -1.105937 11 6 0 0.367991 1.868083 0.176764 12 1 0 0.515164 2.269561 1.199802 13 1 0 0.217523 2.710547 -0.528353 14 6 0 0.810014 -0.709200 1.280459 15 1 0 1.011111 -0.101074 2.179090 16 1 0 0.928984 -1.762740 1.583855 17 8 0 1.637319 1.327224 -0.228641 18 16 0 2.039572 -0.290971 -0.029541 19 8 0 1.699970 -1.120141 -1.179593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421943 1.402117 0.000000 4 C 2.798169 2.433010 1.410309 0.000000 5 C 2.422730 2.804988 2.432521 1.399750 0.000000 6 C 1.399583 2.425401 2.801531 2.421836 1.396767 7 H 1.089373 2.156062 3.408677 3.887397 3.408415 8 H 2.157497 1.088190 2.163330 3.420849 3.893111 9 H 3.408856 3.894106 3.421251 2.162183 1.089152 10 H 2.159872 3.410029 3.889927 3.408020 2.157208 11 C 4.295072 3.796049 2.506874 1.498531 2.523339 12 H 4.845323 4.241576 2.927273 2.169825 3.201427 13 H 4.840234 4.599811 3.438265 2.186272 2.675563 14 C 3.795090 2.523559 1.484705 2.484168 3.774694 15 H 4.466659 3.258917 2.161566 2.859038 4.186324 16 H 4.052784 2.664051 2.169364 3.428403 4.594707 17 O 4.991934 4.247767 2.923116 2.446965 3.604678 18 S 4.824912 3.773102 2.660873 3.008947 4.268753 19 O 4.552660 3.675592 2.983429 3.400553 4.351010 6 7 8 9 10 6 C 0.000000 7 H 2.159587 0.000000 8 H 3.410796 2.482393 0.000000 9 H 2.157138 4.306014 4.982192 0.000000 10 H 1.088411 2.485569 4.307136 2.482842 0.000000 11 C 3.801603 5.383811 4.667478 2.740390 4.677397 12 H 4.429183 5.920811 5.027960 3.395730 5.308006 13 H 4.057694 5.907450 5.552952 2.445778 4.746062 14 C 4.283901 4.675149 2.750863 4.644709 5.371991 15 H 4.837433 5.368731 3.496759 4.949114 5.909587 16 H 4.841095 4.743005 2.431642 5.551151 5.910752 17 O 4.736817 6.040271 4.923202 3.910171 5.663600 18 S 5.031313 5.744952 4.112467 4.900778 6.051708 19 O 4.846960 5.332231 3.948554 5.025449 5.776667 11 12 13 14 15 11 C 0.000000 12 H 1.108806 0.000000 13 H 1.108863 1.808198 0.000000 14 C 2.838295 2.994405 3.913761 0.000000 15 H 2.881058 2.612447 3.983120 1.103537 0.000000 16 H 3.934145 4.071633 4.997789 1.102791 1.766970 17 O 1.438081 2.046382 2.004802 2.666241 2.868683 18 S 2.738295 3.223573 3.546517 1.844676 2.443736 19 O 3.541660 4.307594 4.158838 2.648160 3.576839 16 17 18 19 16 H 0.000000 17 O 3.651679 0.000000 18 S 2.450012 1.679287 0.000000 19 O 2.940068 2.626372 1.457900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980561 0.8232865 0.6840450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6608428446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000550 -0.000137 -0.000203 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) = -0.758792107838E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=6.01D-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=6.79D-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 -0.000637280 0.000191266 0.000762055 2 6 -0.000415293 0.000054302 0.000253168 3 6 -0.000115215 -0.000248852 -0.000406715 4 6 0.000071745 -0.000318356 -0.000654703 5 6 -0.000112108 -0.000264908 -0.000372109 6 6 -0.000424436 0.000094260 0.000411800 7 1 -0.000056758 0.000057907 0.000124010 8 1 -0.000042926 0.000014995 0.000040489 9 1 0.000000824 -0.000036967 -0.000053587 10 1 -0.000038833 0.000021612 0.000068841 11 6 -0.000002951 -0.000116501 -0.000760247 12 1 -0.000086809 0.000031081 -0.000170461 13 1 0.000045588 -0.000120206 -0.000093082 14 6 -0.000137658 -0.000411137 -0.000377031 15 1 -0.000030089 -0.000062116 -0.000018000 16 1 -0.000017510 -0.000037453 -0.000058536 17 8 0.000577043 0.000169153 0.001263287 18 16 0.000721188 -0.000040636 0.000533320 19 8 0.000701481 0.001022556 -0.000492502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263287 RMS 0.000379143 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 = 0.026263817 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 8.76388 # 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 -2.724076 -1.109826 -0.056105 2 6 0 -1.519551 -1.403417 0.586191 3 6 0 -0.521093 -0.423433 0.681050 4 6 0 -0.736213 0.852451 0.120303 5 6 0 -1.953481 1.142125 -0.507576 6 6 0 -2.945153 0.162487 -0.595658 7 1 0 -3.492654 -1.876940 -0.142816 8 1 0 -1.349734 -2.396584 0.997241 9 1 0 -2.123268 2.126346 -0.942091 10 1 0 -3.886210 0.385215 -1.095092 11 6 0 0.366757 1.866094 0.165577 12 1 0 0.500023 2.281006 1.185381 13 1 0 0.220585 2.699010 -0.551876 14 6 0 0.808029 -0.715430 1.274867 15 1 0 1.006213 -0.111435 2.177173 16 1 0 0.925751 -1.770459 1.573820 17 8 0 1.644714 1.328441 -0.215246 18 16 0 2.043572 -0.291017 -0.026475 19 8 0 1.707826 -1.109298 -1.185458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422327 1.402243 0.000000 4 C 2.798794 2.433024 1.410175 0.000000 5 C 2.422586 2.804354 2.432188 1.399959 0.000000 6 C 1.399561 2.425111 2.801670 2.422410 1.396733 7 H 1.089355 2.156110 3.409048 3.888029 3.408351 8 H 2.157336 1.088201 2.163319 3.420768 3.892486 9 H 3.408629 3.893500 3.420954 2.162270 1.089184 10 H 2.159907 3.409838 3.890065 3.408516 2.157205 11 C 4.296334 3.797996 2.509168 1.498688 2.522057 12 H 4.840851 4.244134 2.934453 2.168742 3.191055 13 H 4.839840 4.599258 3.438000 2.185650 2.674400 14 C 3.795103 2.522941 1.484738 2.485147 3.775388 15 H 4.460871 3.252679 2.160645 2.862837 4.187968 16 H 4.051460 2.662636 2.169072 3.428482 4.594054 17 O 5.005677 4.256515 2.926282 2.451117 3.614855 18 S 4.837540 3.782675 2.663762 3.009363 4.273381 19 O 4.573532 3.693400 2.987028 3.395113 4.351275 6 7 8 9 10 6 C 0.000000 7 H 2.159649 0.000000 8 H 3.410504 2.482310 0.000000 9 H 2.156908 4.305851 4.981592 0.000000 10 H 1.088407 2.485771 4.306968 2.482522 0.000000 11 C 3.801382 5.385207 4.669950 2.737678 4.676539 12 H 4.419215 5.915580 5.033572 3.381081 5.294679 13 H 4.056817 5.907181 5.552544 2.444148 4.744945 14 C 4.284388 4.674912 2.749418 4.645761 5.372524 15 H 4.834968 5.360891 3.487783 4.952890 5.906791 16 H 4.840125 4.741358 2.429467 5.550803 5.909737 17 O 4.750900 6.055763 4.930787 3.919521 5.679343 18 S 5.041529 5.760076 4.122613 4.903524 6.063130 19 O 4.859580 5.359232 3.971140 5.020548 5.790939 11 12 13 14 15 11 C 0.000000 12 H 1.109013 0.000000 13 H 1.108988 1.808556 0.000000 14 C 2.844207 3.013553 3.916693 0.000000 15 H 2.892411 2.638873 3.995437 1.103740 0.000000 16 H 3.939560 4.092248 4.999199 1.102867 1.767164 17 O 1.437802 2.044371 2.004975 2.664186 2.864366 18 S 2.738927 3.235187 3.541128 1.843958 2.442217 19 O 3.532240 4.309735 4.137211 2.649144 3.577048 16 17 18 19 16 H 0.000000 17 O 3.649773 0.000000 18 S 2.449329 1.678501 0.000000 19 O 2.943193 2.624474 1.457927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042320 0.8200797 0.6818506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5578624865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -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) = -0.760810751631E-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=8.42D-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=7.43D-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 -0.000563527 0.000184029 0.000682840 2 6 -0.000377227 0.000062172 0.000246480 3 6 -0.000111152 -0.000225068 -0.000349498 4 6 0.000060695 -0.000284291 -0.000566301 5 6 -0.000099902 -0.000238636 -0.000330963 6 6 -0.000362110 0.000089114 0.000353669 7 1 -0.000047436 0.000055752 0.000110574 8 1 -0.000039250 0.000016011 0.000038681 9 1 0.000001065 -0.000034239 -0.000047689 10 1 -0.000032277 0.000019670 0.000058065 11 6 0.000005130 -0.000105178 -0.000682882 12 1 -0.000075621 0.000023504 -0.000165706 13 1 0.000045092 -0.000116777 -0.000077094 14 6 -0.000120263 -0.000386124 -0.000350088 15 1 -0.000025647 -0.000060527 -0.000017593 16 1 -0.000015398 -0.000033874 -0.000056891 17 8 0.000455427 0.000151330 0.001136654 18 16 0.000632295 -0.000025349 0.000451338 19 8 0.000670104 0.000908483 -0.000433595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136654 RMS 0.000337734 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 = 0.029811267 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.02972 # 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 -2.733349 -1.106759 -0.044958 2 6 0 -1.525842 -1.402734 0.590486 3 6 0 -0.522452 -0.426691 0.675492 4 6 0 -0.735341 0.847779 0.111055 5 6 0 -1.954550 1.138825 -0.512903 6 6 0 -2.951475 0.163676 -0.590068 7 1 0 -3.506439 -1.870342 -0.121950 8 1 0 -1.357991 -2.394698 1.005266 9 1 0 -2.122406 2.121506 -0.951714 10 1 0 -3.894501 0.388495 -1.084822 11 6 0 0.365503 1.864040 0.154288 12 1 0 0.485002 2.292649 1.170348 13 1 0 0.223825 2.687021 -0.575616 14 6 0 0.806088 -0.721956 1.269078 15 1 0 1.001574 -0.122535 2.175260 16 1 0 0.922555 -1.778601 1.563072 17 8 0 1.651591 1.329576 -0.201800 18 16 0 2.047510 -0.290990 -0.023519 19 8 0 1.716154 -1.098532 -1.191294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422727 1.402383 0.000000 4 C 2.799391 2.433013 1.410029 0.000000 5 C 2.422426 2.803708 2.431877 1.400179 0.000000 6 C 1.399546 2.424825 2.801844 2.422977 1.396685 7 H 1.089337 2.156151 3.409431 3.888632 3.408268 8 H 2.157166 1.088213 2.163314 3.420667 3.891851 9 H 3.408395 3.892883 3.420667 2.162362 1.089217 10 H 2.159948 3.409649 3.890238 3.409011 2.157197 11 C 4.297467 3.799904 2.511487 1.498837 2.520659 12 H 4.836396 4.246833 2.941879 2.167715 3.180575 13 H 4.839343 4.598611 3.437645 2.185024 2.673231 14 C 3.795047 2.522270 1.484771 2.486179 3.776120 15 H 4.455077 3.246267 2.159738 2.866936 4.189978 16 H 4.050033 2.661174 2.168756 3.428534 4.593341 17 O 5.018767 4.264894 2.929262 2.455086 3.624558 18 S 4.850005 3.792337 2.666783 3.009844 4.277891 19 O 4.594804 3.711848 2.991256 3.390290 4.352016 6 7 8 9 10 6 C 0.000000 7 H 2.159711 0.000000 8 H 3.410214 2.482216 0.000000 9 H 2.156674 4.305683 4.980984 0.000000 10 H 1.088404 2.485972 4.306799 2.482210 0.000000 11 C 3.801005 5.386451 4.672413 2.734816 4.675495 12 H 4.409191 5.910341 5.039355 3.366157 5.281254 13 H 4.055861 5.906796 5.552044 2.442551 4.743746 14 C 4.284862 4.674574 2.747891 4.646856 5.373033 15 H 4.832758 5.352960 3.478384 4.957109 5.904307 16 H 4.839066 4.739589 2.427265 5.550385 5.908611 17 O 4.764272 6.070513 4.938098 3.928431 5.694251 18 S 5.051489 5.774980 4.132968 4.906106 6.074171 19 O 4.872514 5.386527 3.994408 5.016032 5.805345 11 12 13 14 15 11 C 0.000000 12 H 1.109217 0.000000 13 H 1.109112 1.808904 0.000000 14 C 2.850306 3.033263 3.919572 0.000000 15 H 2.904375 2.666422 4.008218 1.103941 0.000000 16 H 3.945100 4.113485 5.000399 1.102949 1.767363 17 O 1.437523 2.042358 2.005220 2.662168 2.860343 18 S 2.739511 3.246835 3.535419 1.843275 2.440693 19 O 3.523022 4.311982 4.115400 2.650181 3.577273 16 17 18 19 16 H 0.000000 17 O 3.647881 0.000000 18 S 2.448628 1.677728 0.000000 19 O 2.945985 2.622780 1.457951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102942 0.8169074 0.6796833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4542583118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -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) = -0.762609123826E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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 -0.000493338 0.000173843 0.000605742 2 6 -0.000337204 0.000066349 0.000232291 3 6 -0.000105161 -0.000202484 -0.000299258 4 6 0.000051446 -0.000251679 -0.000487021 5 6 -0.000090092 -0.000213321 -0.000289900 6 6 -0.000307392 0.000083821 0.000304337 7 1 -0.000038747 0.000053056 0.000097588 8 1 -0.000035157 0.000016457 0.000035856 9 1 0.000000963 -0.000031440 -0.000041743 10 1 -0.000026628 0.000017855 0.000049134 11 6 0.000014278 -0.000093863 -0.000612986 12 1 -0.000065048 0.000016195 -0.000161638 13 1 0.000044734 -0.000113867 -0.000061946 14 6 -0.000104385 -0.000357854 -0.000320756 15 1 -0.000021900 -0.000058232 -0.000017301 16 1 -0.000013492 -0.000029771 -0.000054420 17 8 0.000350203 0.000135208 0.001015440 18 16 0.000550528 -0.000015784 0.000383007 19 8 0.000626392 0.000805511 -0.000376427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015440 RMS 0.000299157 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 = 0.034165320 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.29557 # 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 -2.742484 -1.103538 -0.033840 2 6 0 -1.532184 -1.401913 0.594993 3 6 0 -0.523856 -0.429936 0.670123 4 6 0 -0.734536 0.843119 0.102065 5 6 0 -1.955597 1.135562 -0.518128 6 6 0 -2.957609 0.164942 -0.584643 7 1 0 -3.519978 -1.863524 -0.101233 8 1 0 -1.366366 -2.392617 1.013616 9 1 0 -2.121502 2.116689 -0.961220 10 1 0 -3.902434 0.391816 -1.075002 11 6 0 0.364249 1.861921 0.142827 12 1 0 0.470109 2.304563 1.154593 13 1 0 0.227277 2.674512 -0.599697 14 6 0 0.804191 -0.728743 1.263123 15 1 0 0.997162 -0.134312 2.173363 16 1 0 0.919391 -1.787114 1.551689 17 8 0 1.657982 1.330623 -0.188307 18 16 0 2.051386 -0.290908 -0.020641 19 8 0 1.724851 -1.087814 -1.197078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423142 1.402537 0.000000 4 C 2.799964 2.432979 1.409874 0.000000 5 C 2.422250 2.803051 2.431585 1.400412 0.000000 6 C 1.399537 2.424543 2.802048 2.423540 1.396623 7 H 1.089319 2.156186 3.409826 3.889207 3.408167 8 H 2.156986 1.088226 2.163315 3.420544 3.891206 9 H 3.408154 3.892255 3.420387 2.162459 1.089249 10 H 2.159996 3.409462 3.890441 3.409507 2.157183 11 C 4.298482 3.801779 2.513837 1.498982 2.519155 12 H 4.832006 4.249740 2.949604 2.166750 3.169954 13 H 4.838733 4.597850 3.437185 2.184389 2.672071 14 C 3.794930 2.521548 1.484804 2.487265 3.776893 15 H 4.449281 3.239700 2.158847 2.871311 4.192314 16 H 4.048519 2.659674 2.168421 3.428557 4.592573 17 O 5.031213 4.272877 2.932045 2.458886 3.633839 18 S 4.862277 3.802014 2.669897 3.010388 4.282315 19 O 4.616325 3.730745 2.995985 3.385980 4.353168 6 7 8 9 10 6 C 0.000000 7 H 2.159772 0.000000 8 H 3.409926 2.482110 0.000000 9 H 2.156433 4.305508 4.980366 0.000000 10 H 1.088402 2.486173 4.306627 2.481905 0.000000 11 C 3.800485 5.387552 4.674869 2.731809 4.674280 12 H 4.399110 5.905154 5.045396 3.350882 5.267716 13 H 4.054833 5.906281 5.551421 2.441030 4.742482 14 C 4.285330 4.674145 2.746280 4.647995 5.373528 15 H 4.830773 5.344953 3.468606 4.961722 5.902095 16 H 4.837929 4.737719 2.425045 5.549902 5.907388 17 O 4.776984 6.084524 4.945081 3.936978 5.708399 18 S 5.061218 5.789621 4.143416 4.908584 6.084879 19 O 4.885683 5.413948 4.018122 5.011875 5.819840 11 12 13 14 15 11 C 0.000000 12 H 1.109419 0.000000 13 H 1.109237 1.809244 0.000000 14 C 2.856598 3.053578 3.922380 0.000000 15 H 2.916951 2.695142 4.021452 1.104140 0.000000 16 H 3.950763 4.135379 5.001358 1.103037 1.767564 17 O 1.437245 2.040340 2.005541 2.660187 2.856607 18 S 2.740041 3.258540 3.529361 1.842618 2.439172 19 O 3.513904 4.314274 4.093249 2.651251 3.577510 16 17 18 19 16 H 0.000000 17 O 3.646010 0.000000 18 S 2.447910 1.676974 0.000000 19 O 2.948475 2.621246 1.457975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162615 0.8137817 0.6775470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3508394907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000515 -0.000167 -0.000257 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) = -0.764201132213E-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=7.44D-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 -0.000426931 0.000161107 0.000531524 2 6 -0.000296323 0.000067488 0.000212495 3 6 -0.000097632 -0.000180858 -0.000255295 4 6 0.000043719 -0.000220297 -0.000416166 5 6 -0.000082311 -0.000188985 -0.000249567 6 6 -0.000259421 0.000078423 0.000262501 7 1 -0.000030731 0.000049855 0.000085166 8 1 -0.000030811 0.000016389 0.000032310 9 1 0.000000578 -0.000028565 -0.000035866 10 1 -0.000021747 0.000016151 0.000041773 11 6 0.000024272 -0.000082241 -0.000549928 12 1 -0.000055125 0.000009012 -0.000158648 13 1 0.000044631 -0.000111779 -0.000047338 14 6 -0.000089894 -0.000327047 -0.000290034 15 1 -0.000018728 -0.000055305 -0.000017127 16 1 -0.000011768 -0.000025298 -0.000051273 17 8 0.000259337 0.000121323 0.000902167 18 16 0.000475276 -0.000010746 0.000324921 19 8 0.000573610 0.000711375 -0.000321615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902167 RMS 0.000263279 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 = 0.039659614 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.56142 # 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 -2.751447 -1.100196 -0.022798 2 6 0 -1.538516 -1.400978 0.599627 3 6 0 -0.525283 -0.433158 0.664917 4 6 0 -0.733792 0.838484 0.093316 5 6 0 -1.956652 1.132355 -0.523196 6 6 0 -2.963580 0.166283 -0.579326 7 1 0 -3.533209 -1.856544 -0.080757 8 1 0 -1.374753 -2.390386 1.022142 9 1 0 -2.120621 2.111928 -0.970505 10 1 0 -3.910070 0.395185 -1.065508 11 6 0 0.363015 1.859740 0.131109 12 1 0 0.455334 2.316855 1.137974 13 1 0 0.230988 2.661390 -0.624279 14 6 0 0.802339 -0.735753 1.257034 15 1 0 0.992949 -0.146689 2.171490 16 1 0 0.916253 -1.795936 1.539753 17 8 0 1.663927 1.331576 -0.174744 18 16 0 2.055197 -0.290789 -0.017815 19 8 0 1.733810 -1.077128 -1.202782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423571 1.402704 0.000000 4 C 2.800516 2.432924 1.409708 0.000000 5 C 2.422061 2.802382 2.431309 1.400655 0.000000 6 C 1.399533 2.424262 2.802278 2.424099 1.396549 7 H 1.089300 2.156216 3.410232 3.889758 3.408050 8 H 2.156798 1.088240 2.163320 3.420403 3.890550 9 H 3.407907 3.891615 3.420113 2.162561 1.089282 10 H 2.160050 3.409274 3.890669 3.410004 2.157166 11 C 4.299393 3.803630 2.516228 1.499125 2.517550 12 H 4.827739 4.252944 2.957696 2.165851 3.159146 13 H 4.837997 4.596946 3.436597 2.183742 2.670942 14 C 3.794757 2.520775 1.484839 2.488405 3.777708 15 H 4.443487 3.233003 2.157974 2.875935 4.194929 16 H 4.046930 2.658142 2.168070 3.428556 4.591757 17 O 5.043028 4.280437 2.934614 2.462530 3.642760 18 S 4.874319 3.811630 2.673063 3.010991 4.286687 19 O 4.637933 3.749890 3.001083 3.382085 4.354671 6 7 8 9 10 6 C 0.000000 7 H 2.159833 0.000000 8 H 3.409638 2.481996 0.000000 9 H 2.156185 4.305326 4.979739 0.000000 10 H 1.088399 2.486372 4.306451 2.481604 0.000000 11 C 3.799835 5.388526 4.677323 2.728663 4.672908 12 H 4.388969 5.900088 5.051807 3.335150 5.254037 13 H 4.053744 5.905618 5.550635 2.439640 4.741174 14 C 4.285794 4.673632 2.744579 4.649184 5.374014 15 H 4.828981 5.336884 3.458496 4.966669 5.900117 16 H 4.836724 4.735762 2.422809 5.549361 5.906081 17 O 4.789093 6.097801 4.951678 3.945249 5.721865 18 S 5.070733 5.803950 4.153839 4.911021 6.095296 19 O 4.899004 5.441316 4.042042 5.008061 5.834375 11 12 13 14 15 11 C 0.000000 12 H 1.109619 0.000000 13 H 1.109362 1.809578 0.000000 14 C 2.863092 3.074574 3.925094 0.000000 15 H 2.930141 2.725111 4.035122 1.104336 0.000000 16 H 3.956553 4.157995 5.002037 1.103129 1.767764 17 O 1.436968 2.038308 2.005942 2.658227 2.853119 18 S 2.740517 3.270354 3.522910 1.841979 2.437661 19 O 3.504788 4.316569 4.070584 2.652333 3.577752 16 17 18 19 16 H 0.000000 17 O 3.644152 0.000000 18 S 2.447177 1.676242 0.000000 19 O 2.950692 2.619848 1.458001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221490 0.8107151 0.6754451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2483932026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000502 -0.000175 -0.000279 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) = -0.765600506098E-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=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=6.23D-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=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-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=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 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 -0.000364670 0.000146370 0.000460932 2 6 -0.000255683 0.000066182 0.000188956 3 6 -0.000088977 -0.000160193 -0.000216887 4 6 0.000037329 -0.000190078 -0.000353081 5 6 -0.000075985 -0.000165727 -0.000210657 6 6 -0.000217416 0.000072959 0.000226925 7 1 -0.000023452 0.000046210 0.000073422 8 1 -0.000026383 0.000015867 0.000028328 9 1 -0.000000001 -0.000025628 -0.000030184 10 1 -0.000017513 0.000014551 0.000035714 11 6 0.000035053 -0.000070232 -0.000493043 12 1 -0.000045818 0.000001734 -0.000157090 13 1 0.000044878 -0.000110800 -0.000032904 14 6 -0.000076703 -0.000294604 -0.000258752 15 1 -0.000016031 -0.000051858 -0.000017044 16 1 -0.000010200 -0.000020627 -0.000047603 17 8 0.000180654 0.000110013 0.000798014 18 16 0.000406221 -0.000009075 0.000274828 19 8 0.000514697 0.000624936 -0.000269874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798014 RMS 0.000230087 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 = 0.000000061 at pt 48 Maximum DWI gradient std dev = 0.046880916 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 9.82728 # 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 -2.760196 -1.096768 -0.011885 2 6 0 -1.544772 -1.399956 0.604302 3 6 0 -0.526711 -0.436346 0.659849 4 6 0 -0.733102 0.833890 0.084795 5 6 0 -1.957744 1.129225 -0.528049 6 6 0 -2.969407 0.167701 -0.574062 7 1 0 -3.546067 -1.849472 -0.060620 8 1 0 -1.383044 -2.388053 1.030693 9 1 0 -2.119830 2.107265 -0.979458 10 1 0 -3.917466 0.398613 -1.056216 11 6 0 0.361822 1.857499 0.119042 12 1 0 0.440664 2.329650 1.120317 13 1 0 0.235013 2.647536 -0.649549 14 6 0 0.800534 -0.742946 1.250844 15 1 0 0.988909 -0.159582 2.169642 16 1 0 0.913139 -1.805004 1.527354 17 8 0 1.669463 1.332432 -0.161066 18 16 0 2.058937 -0.290652 -0.015021 19 8 0 1.742919 -1.066461 -1.208382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424013 1.402882 0.000000 4 C 2.801053 2.432851 1.409533 0.000000 5 C 2.421859 2.801700 2.431043 1.400910 0.000000 6 C 1.399534 2.423979 2.802530 2.424657 1.396462 7 H 1.089281 2.156240 3.410647 3.890289 3.407917 8 H 2.156601 1.088255 2.163329 3.420243 3.889884 9 H 3.407653 3.890963 3.419842 2.162669 1.089314 10 H 2.160108 3.409083 3.890920 3.410505 2.157143 11 C 4.300213 3.805469 2.518668 1.499269 2.515849 12 H 4.823663 4.256547 2.966240 2.165025 3.148094 13 H 4.837118 4.595865 3.435851 2.183076 2.669872 14 C 3.794531 2.519948 1.484876 2.489603 3.778569 15 H 4.437698 3.226199 2.157123 2.880781 4.197776 16 H 4.045274 2.656580 2.167708 3.428534 4.590898 17 O 5.054220 4.287545 2.936947 2.466031 3.651383 18 S 4.886090 3.821105 2.676239 3.011651 4.291034 19 O 4.659460 3.769079 3.006418 3.378508 4.356465 6 7 8 9 10 6 C 0.000000 7 H 2.159895 0.000000 8 H 3.409349 2.481875 0.000000 9 H 2.155930 4.305135 4.979101 0.000000 10 H 1.088397 2.486571 4.306273 2.481306 0.000000 11 C 3.799065 5.389389 4.679783 2.725377 4.671390 12 H 4.378759 5.895227 5.058721 3.318832 5.240181 13 H 4.052603 5.904785 5.549637 2.438446 4.739843 14 C 4.286259 4.673038 2.742782 4.650428 5.374496 15 H 4.827349 5.328772 3.448108 4.971890 5.898327 16 H 4.835461 4.733726 2.420553 5.548771 5.904702 17 O 4.800654 6.110349 4.957831 3.953337 5.734726 18 S 5.080046 5.817910 4.164114 4.913476 6.105454 19 O 4.912386 5.468440 4.065920 5.004575 5.848893 11 12 13 14 15 11 C 0.000000 12 H 1.109818 0.000000 13 H 1.109491 1.809909 0.000000 14 C 2.869801 3.096351 3.927681 0.000000 15 H 2.943946 2.756435 4.049211 1.104531 0.000000 16 H 3.962477 4.181420 5.002387 1.103225 1.767961 17 O 1.436691 2.036256 2.006430 2.656261 2.849818 18 S 2.740936 3.282345 3.516003 1.841349 2.436164 19 O 3.495572 4.318828 4.047203 2.653403 3.577989 16 17 18 19 16 H 0.000000 17 O 3.642292 0.000000 18 S 2.446434 1.675536 0.000000 19 O 2.952665 2.618578 1.458032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279684 0.8077217 0.6733824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1477399351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -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) = -0.766821242386E-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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-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=9.10D-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 -0.000306965 0.000130210 0.000394799 2 6 -0.000216498 0.000062962 0.000163440 3 6 -0.000079558 -0.000140507 -0.000183359 4 6 0.000032229 -0.000161146 -0.000297127 5 6 -0.000070597 -0.000143748 -0.000173939 6 6 -0.000180649 0.000067579 0.000196435 7 1 -0.000016987 0.000042206 0.000062473 8 1 -0.000022045 0.000014956 0.000024175 9 1 -0.000000672 -0.000022664 -0.000024828 10 1 -0.000013821 0.000013052 0.000030710 11 6 0.000046590 -0.000057905 -0.000441636 12 1 -0.000037047 -0.000005926 -0.000157274 13 1 0.000045551 -0.000111184 -0.000018212 14 6 -0.000064766 -0.000261530 -0.000227654 15 1 -0.000013733 -0.000048027 -0.000017009 16 1 -0.000008768 -0.000015938 -0.000043571 17 8 0.000112039 0.000101533 0.000703282 18 16 0.000343286 -0.000009723 0.000231313 19 8 0.000452412 0.000545802 -0.000222019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703282 RMS 0.000199678 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 = 0.056519663 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.09313 # 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 -2.768687 -1.093297 -0.001154 2 6 0 -1.550891 -1.398876 0.608938 3 6 0 -0.528116 -0.439486 0.654900 4 6 0 -0.732458 0.829353 0.076492 5 6 0 -1.958898 1.126195 -0.532627 6 6 0 -2.975104 0.169194 -0.568800 7 1 0 -3.558482 -1.842383 -0.040930 8 1 0 -1.391133 -2.385665 1.039124 9 1 0 -2.119192 2.102744 -0.987966 10 1 0 -3.924666 0.402105 -1.047013 11 6 0 0.360694 1.855201 0.106524 12 1 0 0.426088 2.343087 1.101424 13 1 0 0.239421 2.632811 -0.675704 14 6 0 0.798780 -0.750277 1.244591 15 1 0 0.985024 -0.172901 2.167825 16 1 0 0.910046 -1.814251 1.514593 17 8 0 1.674623 1.333188 -0.147222 18 16 0 2.062600 -0.290514 -0.012243 19 8 0 1.752057 -1.055800 -1.213854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.424466 1.403072 0.000000 4 C 2.801577 2.432762 1.409348 0.000000 5 C 2.421646 2.801004 2.430785 1.401176 0.000000 6 C 1.399541 2.423694 2.802799 2.425215 1.396365 7 H 1.089260 2.156258 3.411073 3.890805 3.407769 8 H 2.156397 1.088272 2.163340 3.420066 3.889206 9 H 3.407392 3.890297 3.419570 2.162782 1.089346 10 H 2.160171 3.408888 3.891187 3.411011 2.157115 11 C 4.300960 3.807307 2.521167 1.499416 2.514054 12 H 4.819855 4.260666 2.975332 2.164280 3.136735 13 H 4.836073 4.594564 3.434913 2.182386 2.668888 14 C 3.794254 2.519065 1.484918 2.490859 3.779476 15 H 4.431923 3.219318 2.156294 2.885816 4.200806 16 H 4.043555 2.654987 2.167340 3.428497 4.590008 17 O 5.064797 4.294169 2.939019 2.469401 3.659762 18 S 4.897541 3.830358 2.679380 3.012362 4.295382 19 O 4.680723 3.788104 3.011855 3.375146 4.358481 6 7 8 9 10 6 C 0.000000 7 H 2.159958 0.000000 8 H 3.409060 2.481748 0.000000 9 H 2.155667 4.304934 4.978451 0.000000 10 H 1.088395 2.486769 4.306091 2.481007 0.000000 11 C 3.798187 5.390158 4.682262 2.721951 4.669737 12 H 4.368474 5.890665 5.066288 3.301782 5.226113 13 H 4.051420 5.903758 5.548373 2.437526 4.738516 14 C 4.286725 4.672365 2.740881 4.651731 5.374977 15 H 4.825843 5.320640 3.437501 4.977322 5.896683 16 H 4.834146 4.731616 2.418266 5.548147 5.903262 17 O 4.811712 6.122168 4.963481 3.961325 5.747050 18 S 5.089159 5.831439 4.174123 4.916005 6.115376 19 O 4.925723 5.495115 4.089510 5.001399 5.863318 11 12 13 14 15 11 C 0.000000 12 H 1.110016 0.000000 13 H 1.109624 1.810240 0.000000 14 C 2.876740 3.119022 3.930102 0.000000 15 H 2.958369 2.789232 4.063693 1.104723 0.000000 16 H 3.968541 4.205756 5.002349 1.103323 1.768153 17 O 1.436417 2.034171 2.007017 2.654255 2.846628 18 S 2.741292 3.294584 3.508560 1.840721 2.434687 19 O 3.486146 4.321011 4.022875 2.654436 3.578212 16 17 18 19 16 H 0.000000 17 O 3.640409 0.000000 18 S 2.445686 1.674860 0.000000 19 O 2.954429 2.617435 1.458070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337271 0.8048168 0.6713651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0497705029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000066 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) = -0.767878001004E-01 A.U. after 14 cycles NFock= 13 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=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=6.33D-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=2.00D-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 -0.000254404 0.000113413 0.000333902 2 6 -0.000179778 0.000058388 0.000137670 3 6 -0.000069816 -0.000122050 -0.000154106 4 6 0.000028320 -0.000133592 -0.000247877 5 6 -0.000065494 -0.000123265 -0.000140149 6 6 -0.000148604 0.000062247 0.000170037 7 1 -0.000011417 0.000037949 0.000052445 8 1 -0.000017961 0.000013744 0.000020098 9 1 -0.000001332 -0.000019723 -0.000019926 10 1 -0.000010588 0.000011651 0.000026543 11 6 0.000058836 -0.000045410 -0.000395023 12 1 -0.000028709 -0.000014301 -0.000159441 13 1 0.000046687 -0.000113136 -0.000002812 14 6 -0.000054066 -0.000228861 -0.000197479 15 1 -0.000011773 -0.000043969 -0.000016974 16 1 -0.000007456 -0.000011413 -0.000039345 17 8 0.000051585 0.000096012 0.000617802 18 16 0.000286509 -0.000011786 0.000193366 19 8 0.000389461 0.000474102 -0.000178728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617802 RMS 0.000172256 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 = 0.000000075 at pt 63 Maximum DWI gradient std dev = 0.069590484 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.35898 # 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 -2.776874 -1.089824 0.009336 2 6 0 -1.556811 -1.397765 0.613460 3 6 0 -0.529475 -0.442563 0.650056 4 6 0 -0.731852 0.824892 0.068405 5 6 0 -1.960132 1.123291 -0.536873 6 6 0 -2.980673 0.170759 -0.563499 7 1 0 -3.570381 -1.835357 -0.021798 8 1 0 -1.398924 -2.383272 1.047305 9 1 0 -2.118757 2.098410 -0.995919 10 1 0 -3.931699 0.405665 -1.037808 11 6 0 0.359661 1.852841 0.093457 12 1 0 0.411607 2.357298 1.081081 13 1 0 0.244289 2.617055 -0.702933 14 6 0 0.797084 -0.757703 1.238314 15 1 0 0.981279 -0.186546 2.166044 16 1 0 0.906978 -1.823609 1.501574 17 8 0 1.679434 1.333844 -0.133155 18 16 0 2.066173 -0.290394 -0.009467 19 8 0 1.761095 -1.045131 -1.219181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395832 0.000000 3 C 2.424928 1.403271 0.000000 4 C 2.802095 2.432661 1.409154 0.000000 5 C 2.421423 2.800296 2.430531 1.401454 0.000000 6 C 1.399552 2.423404 2.803080 2.425776 1.396256 7 H 1.089239 2.156271 3.411506 3.891311 3.407609 8 H 2.156185 1.088289 2.163354 3.419875 3.888516 9 H 3.407124 3.889617 3.419298 2.162901 1.089377 10 H 2.160236 3.408686 3.891466 3.411521 2.157081 11 C 4.301651 3.809160 2.523736 1.499569 2.512170 12 H 4.816399 4.265423 2.985069 2.163627 3.125011 13 H 4.834843 4.592997 3.433737 2.181665 2.668029 14 C 3.793924 2.518122 1.484963 2.492175 3.780432 15 H 4.426174 3.212393 2.155490 2.891006 4.203966 16 H 4.041779 2.653364 2.166972 3.428454 4.589096 17 O 5.074757 4.300279 2.940803 2.472643 3.667937 18 S 4.908619 3.839312 2.682445 3.013117 4.299744 19 O 4.701533 3.806760 3.017258 3.371891 4.360635 6 7 8 9 10 6 C 0.000000 7 H 2.160022 0.000000 8 H 3.408767 2.481616 0.000000 9 H 2.155394 4.304724 4.977790 0.000000 10 H 1.088393 2.486967 4.305905 2.480705 0.000000 11 C 3.797212 5.390855 4.684773 2.718382 4.667960 12 H 4.358114 5.886503 5.074659 3.283854 5.211801 13 H 4.050208 5.902510 5.546778 2.436970 4.737221 14 C 4.287192 4.671613 2.738870 4.653096 5.375457 15 H 4.824432 5.312517 3.426740 4.982896 5.895145 16 H 4.832790 4.729434 2.415940 5.547502 5.901773 17 O 4.822299 6.133253 4.968574 3.969280 5.758883 18 S 5.098065 5.844468 4.183755 4.918650 6.125068 19 O 4.938894 5.521125 4.112579 4.998495 5.877551 11 12 13 14 15 11 C 0.000000 12 H 1.110215 0.000000 13 H 1.109762 1.810574 0.000000 14 C 2.883916 3.142697 3.932303 0.000000 15 H 2.973402 2.823616 4.078524 1.104912 0.000000 16 H 3.974749 4.231098 5.001850 1.103422 1.768337 17 O 1.436145 2.032046 2.007714 2.652176 2.843469 18 S 2.741575 3.307137 3.500488 1.840088 2.433234 19 O 3.476388 4.323060 3.997351 2.655412 3.578411 16 17 18 19 16 H 0.000000 17 O 3.638480 0.000000 18 S 2.444940 1.674221 0.000000 19 O 2.956020 2.616419 1.458118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394277 0.8020171 0.6694022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9554671076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000459 -0.000194 -0.000364 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) = -0.768786395176E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-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=5.70D-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 -0.000207521 0.000096745 0.000279065 2 6 -0.000146549 0.000052987 0.000113173 3 6 -0.000060145 -0.000105008 -0.000128682 4 6 0.000025597 -0.000107618 -0.000204978 5 6 -0.000060274 -0.000104578 -0.000110040 6 6 -0.000120866 0.000057063 0.000146927 7 1 -0.000006817 0.000033570 0.000043459 8 1 -0.000014273 0.000012334 0.000016305 9 1 -0.000001889 -0.000016875 -0.000015595 10 1 -0.000007754 0.000010337 0.000023030 11 6 0.000071621 -0.000032965 -0.000352566 12 1 -0.000020702 -0.000023701 -0.000163730 13 1 0.000048281 -0.000116775 0.000013704 14 6 -0.000044614 -0.000197654 -0.000168967 15 1 -0.000010103 -0.000039848 -0.000016898 16 1 -0.000006263 -0.000007223 -0.000035098 17 8 -0.000002281 0.000093477 0.000541189 18 16 0.000236092 -0.000014422 0.000160331 19 8 0.000328460 0.000410152 -0.000140628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541189 RMS 0.000148113 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 = 0.087341927 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 = 0.26585 NET REACTION COORDINATE UP TO THIS POINT = 10.62483 # 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 -2.784711 -1.086393 0.019528 2 6 0 -1.562478 -1.396649 0.617810 3 6 0 -0.530765 -0.445563 0.645318 4 6 0 -0.731273 0.820525 0.060539 5 6 0 -1.961455 1.120535 -0.540736 6 6 0 -2.986109 0.172390 -0.558134 7 1 0 -3.581697 -1.828473 -0.003334 8 1 0 -1.406334 -2.380918 1.055130 9 1 0 -2.118561 2.094307 -1.003224 10 1 0 -3.938576 0.409288 -1.028540 11 6 0 0.358757 1.850409 0.079758 12 1 0 0.397242 2.372384 1.059083 13 1 0 0.249700 2.600105 -0.731384 14 6 0 0.795452 -0.765177 1.232058 15 1 0 0.977668 -0.200416 2.164308 16 1 0 0.903939 -1.833011 1.488412 17 8 0 1.683912 1.334400 -0.118818 18 16 0 2.069644 -0.290307 -0.006686 19 8 0 1.769903 -1.034437 -1.224351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.425397 1.403479 0.000000 4 C 2.802610 2.432552 1.408952 0.000000 5 C 2.421193 2.799576 2.430280 1.401744 0.000000 6 C 1.399567 2.423108 2.803369 2.426339 1.396137 7 H 1.089216 2.156279 3.411946 3.891810 3.407438 8 H 2.155966 1.088308 2.163369 3.419671 3.887816 9 H 3.406850 3.888926 3.419024 2.163026 1.089408 10 H 2.160304 3.408478 3.891754 3.412038 2.157042 11 C 4.302305 3.811040 2.526380 1.499733 2.510202 12 H 4.813381 4.270929 2.995534 2.163077 3.112876 13 H 4.833403 4.591117 3.432277 2.180907 2.667336 14 C 3.793544 2.517119 1.485015 2.493551 3.781434 15 H 4.420468 3.205460 2.154715 2.896315 4.207210 16 H 4.039950 2.651711 2.166609 3.428409 4.588176 17 O 5.084090 4.305845 2.942273 2.475754 3.675929 18 S 4.919269 3.847895 2.685394 3.013902 4.304119 19 O 4.721700 3.824855 3.022501 3.368636 4.362828 6 7 8 9 10 6 C 0.000000 7 H 2.160088 0.000000 8 H 3.408473 2.481481 0.000000 9 H 2.155113 4.304504 4.977120 0.000000 10 H 1.088392 2.487164 4.305715 2.480400 0.000000 11 C 3.796154 5.391499 4.687326 2.714671 4.666072 12 H 4.347692 5.882847 5.083973 3.264920 5.197233 13 H 4.048985 5.901014 5.544787 2.436881 4.735994 14 C 4.287659 4.670784 2.736747 4.654525 5.375936 15 H 4.823091 5.304437 3.415894 4.988551 5.893681 16 H 4.831403 4.727183 2.413565 5.546853 5.900246 17 O 4.832429 6.143594 4.973064 3.977239 5.770251 18 S 5.106743 5.856929 4.192914 4.921436 6.134520 19 O 4.951760 5.546260 4.134916 4.995806 5.891470 11 12 13 14 15 11 C 0.000000 12 H 1.110412 0.000000 13 H 1.109905 1.810911 0.000000 14 C 2.891330 3.167456 3.934218 0.000000 15 H 2.989027 2.859671 4.093640 1.105100 0.000000 16 H 3.981095 4.257513 5.000804 1.103520 1.768513 17 O 1.435874 2.029872 2.008534 2.649991 2.840265 18 S 2.741765 3.320048 3.491685 1.839444 2.431810 19 O 3.466176 4.324893 3.970381 2.656314 3.578580 16 17 18 19 16 H 0.000000 17 O 3.636488 0.000000 18 S 2.444201 1.673630 0.000000 19 O 2.957482 2.615528 1.458178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450681 0.7993398 0.6675050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8658821937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 -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) = -0.769563116535E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=6.41D-05 Max=5.78D-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 -0.000166867 0.000081011 0.000231022 2 6 -0.000117597 0.000047280 0.000091199 3 6 -0.000050912 -0.000089606 -0.000106769 4 6 0.000023989 -0.000083493 -0.000168236 5 6 -0.000054659 -0.000087933 -0.000084193 6 6 -0.000097172 0.000052044 0.000126547 7 1 -0.000003223 0.000029237 0.000035627 8 1 -0.000011095 0.000010838 0.000012970 9 1 -0.000002274 -0.000014212 -0.000011913 10 1 -0.000005305 0.000009115 0.000020030 11 6 0.000084684 -0.000020775 -0.000313887 12 1 -0.000012943 -0.000034373 -0.000170078 13 1 0.000050261 -0.000122038 0.000031599 14 6 -0.000036452 -0.000168909 -0.000142860 15 1 -0.000008687 -0.000035827 -0.000016745 16 1 -0.000005187 -0.000003523 -0.000031017 17 8 -0.000050781 0.000093879 0.000473040 18 16 0.000192368 -0.000016990 0.000131878 19 8 0.000271853 0.000354273 -0.000108214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473040 RMS 0.000127603 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 = 0.111104357 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.89067 # 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 -2.792160 -1.083040 0.029374 2 6 0 -1.567852 -1.395550 0.621946 3 6 0 -0.531971 -0.448473 0.640692 4 6 0 -0.730710 0.816268 0.052906 5 6 0 -1.962861 1.117944 -0.544184 6 6 0 -2.991395 0.174077 -0.552696 7 1 0 -3.592377 -1.821802 0.014365 8 1 0 -1.413307 -2.378638 1.062528 9 1 0 -2.118612 2.090467 -1.009818 10 1 0 -3.945289 0.412965 -1.019186 11 6 0 0.358019 1.847887 0.065376 12 1 0 0.383036 2.388392 1.035261 13 1 0 0.255732 2.581814 -0.761127 14 6 0 0.793892 -0.772657 1.225870 15 1 0 0.974190 -0.214415 2.162627 16 1 0 0.900940 -1.842395 1.475214 17 8 0 1.688060 1.334859 -0.104184 18 16 0 2.072999 -0.290266 -0.003894 19 8 0 1.778357 -1.023696 -1.229361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.425870 1.403694 0.000000 4 C 2.803124 2.432437 1.408743 0.000000 5 C 2.420958 2.798847 2.430029 1.402042 0.000000 6 C 1.399588 2.422806 2.803661 2.426904 1.396008 7 H 1.089193 2.156281 3.412390 3.892305 3.407258 8 H 2.155741 1.088329 2.163385 3.419459 3.887110 9 H 3.406573 3.888226 3.418747 2.163155 1.089438 10 H 2.160374 3.408262 3.892045 3.412558 2.156998 11 C 4.302937 3.812956 2.529099 1.499909 2.508160 12 H 4.810875 4.277266 3.006779 2.162643 3.100309 13 H 4.831738 4.588875 3.430482 2.180108 2.666859 14 C 3.793114 2.516059 1.485073 2.494982 3.782480 15 H 4.414825 3.198556 2.153971 2.901709 4.210497 16 H 4.038077 2.650032 2.166259 3.428371 4.587257 17 O 5.092784 4.310842 2.943408 2.478722 3.683731 18 S 4.929439 3.856050 2.688194 3.014702 4.308496 19 O 4.741051 3.842230 3.027474 3.365278 4.364952 6 7 8 9 10 6 C 0.000000 7 H 2.160156 0.000000 8 H 3.408177 2.481342 0.000000 9 H 2.154823 4.304275 4.976442 0.000000 10 H 1.088390 2.487360 4.305522 2.480090 0.000000 11 C 3.795027 5.392110 4.689928 2.710828 4.664090 12 H 4.337232 5.879785 5.094327 3.244896 5.182418 13 H 4.047774 5.899251 5.542336 2.437371 4.734878 14 C 4.288124 4.669883 2.734517 4.656014 5.376413 15 H 4.821803 5.296439 3.405029 4.994228 5.892268 16 H 4.829995 4.724870 2.411141 5.546213 5.898696 17 O 4.842095 6.153176 4.976922 3.985206 5.781153 18 S 5.115162 5.868766 4.201533 4.924366 6.143707 19 O 4.964179 5.570334 4.156362 4.993253 5.904938 11 12 13 14 15 11 C 0.000000 12 H 1.110607 0.000000 13 H 1.110053 1.811251 0.000000 14 C 2.898963 3.193331 3.935765 0.000000 15 H 3.005199 2.897416 4.108944 1.105286 0.000000 16 H 3.987554 4.285013 4.999114 1.103617 1.768678 17 O 1.435603 2.027647 2.009486 2.647679 2.836951 18 S 2.741834 3.333321 3.482055 1.838786 2.430421 19 O 3.455386 4.326405 3.941742 2.657132 3.578716 16 17 18 19 16 H 0.000000 17 O 3.634419 0.000000 18 S 2.443478 1.673102 0.000000 19 O 2.958861 2.614758 1.458254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506425 0.7968008 0.6656862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7820513919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000420 -0.000205 -0.000436 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) = -0.770225835747E-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 -0.000132832 0.000066958 0.000190285 2 6 -0.000093401 0.000041742 0.000072625 3 6 -0.000042453 -0.000076084 -0.000088181 4 6 0.000023372 -0.000061500 -0.000137532 5 6 -0.000048619 -0.000073526 -0.000062932 6 6 -0.000077376 0.000047243 0.000108656 7 1 -0.000000616 0.000025135 0.000029026 8 1 -0.000008492 0.000009372 0.000010198 9 1 -0.000002459 -0.000011820 -0.000008916 10 1 -0.000003248 0.000007992 0.000017449 11 6 0.000097558 -0.000009111 -0.000278907 12 1 -0.000005392 -0.000046382 -0.000178146 13 1 0.000052472 -0.000128623 0.000050849 14 6 -0.000029586 -0.000143478 -0.000119885 15 1 -0.000007487 -0.000032069 -0.000016502 16 1 -0.000004243 -0.000000420 -0.000027300 17 8 -0.000094523 0.000096819 0.000413005 18 16 0.000155457 -0.000019111 0.000107603 19 8 0.000221870 0.000306863 -0.000081394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413005 RMS 0.000111051 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141795788 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 11.15651 # 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 -2.799198 -1.079792 0.038839 2 6 0 -1.572912 -1.394481 0.625857 3 6 0 -0.533080 -0.451285 0.636194 4 6 0 -0.730152 0.812132 0.045521 5 6 0 -1.964333 1.115529 -0.547207 6 6 0 -2.996509 0.175810 -0.547200 7 1 0 -3.602394 -1.815391 0.031239 8 1 0 -1.419819 -2.376454 1.069475 9 1 0 -2.118895 2.086911 -1.015679 10 1 0 -3.951813 0.416681 -1.009764 11 6 0 0.357484 1.845246 0.050300 12 1 0 0.369058 2.405286 1.009514 13 1 0 0.262448 2.562071 -0.792128 14 6 0 0.792413 -0.780109 1.219786 15 1 0 0.970849 -0.228463 2.161014 16 1 0 0.897993 -1.851711 1.462067 17 8 0 1.691866 1.335228 -0.089252 18 16 0 2.076226 -0.290277 -0.001092 19 8 0 1.786365 -1.012885 -1.234214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395491 0.000000 3 C 2.426344 1.403914 0.000000 4 C 2.803636 2.432318 1.408529 0.000000 5 C 2.420720 2.798113 2.429780 1.402348 0.000000 6 C 1.399611 2.422500 2.803953 2.427468 1.395872 7 H 1.089168 2.156278 3.412835 3.892796 3.407072 8 H 2.155512 1.088350 2.163403 3.419240 3.886400 9 H 3.406293 3.887522 3.418469 2.163288 1.089467 10 H 2.160445 3.408039 3.892336 3.413079 2.156948 11 C 4.303559 3.814907 2.531882 1.500099 2.506059 12 H 4.808932 4.284468 3.018811 2.162333 3.087323 13 H 4.829840 4.586233 3.428306 2.179266 2.666650 14 C 3.792639 2.514948 1.485138 2.496464 3.783564 15 H 4.409268 3.191712 2.153260 2.907156 4.213795 16 H 4.036168 2.648335 2.165924 3.428340 4.586350 17 O 5.100822 4.315260 2.944195 2.481525 3.691312 18 S 4.939098 3.863747 2.690825 3.015500 4.312848 19 O 4.759468 3.858785 3.032103 3.361736 4.366906 6 7 8 9 10 6 C 0.000000 7 H 2.160225 0.000000 8 H 3.407880 2.481202 0.000000 9 H 2.154527 4.304042 4.975762 0.000000 10 H 1.088388 2.487554 4.305326 2.479778 0.000000 11 C 3.793849 5.392704 4.692576 2.706873 4.662035 12 H 4.326773 5.877378 5.105752 3.223767 5.167394 13 H 4.046608 5.897213 5.539370 2.438554 4.733927 14 C 4.288584 4.668916 2.732193 4.657555 5.376884 15 H 4.820560 5.288557 3.394203 4.999885 5.890895 16 H 4.828576 4.722507 2.408678 5.545591 5.897132 17 O 4.851271 6.161989 4.980142 3.993143 5.791562 18 S 5.123292 5.879945 4.209582 4.927418 6.152599 19 O 4.976030 5.593221 4.176831 4.990747 5.917831 11 12 13 14 15 11 C 0.000000 12 H 1.110797 0.000000 13 H 1.110206 1.811592 0.000000 14 C 2.906776 3.220277 3.936855 0.000000 15 H 3.021853 2.936790 4.124313 1.105470 0.000000 16 H 3.994086 4.313536 4.996677 1.103711 1.768833 17 O 1.435329 2.025372 2.010576 2.645231 2.833494 18 S 2.741747 3.346910 3.471515 1.838112 2.429070 19 O 3.443921 4.327467 3.911275 2.657864 3.578821 16 17 18 19 16 H 0.000000 17 O 3.632272 0.000000 18 S 2.442774 1.672654 0.000000 19 O 2.960197 2.614097 1.458346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561440 0.7944112 0.6639574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7048498657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 -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) = -0.770792848917E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=6.30D-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=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105431 0.000055080 0.000157126 2 6 -0.000074226 0.000036697 0.000057825 3 6 -0.000035034 -0.000064546 -0.000072892 4 6 0.000023684 -0.000041992 -0.000112660 5 6 -0.000042555 -0.000061497 -0.000046277 6 6 -0.000061348 0.000042945 0.000093251 7 1 0.000001095 0.000021439 0.000023674 8 1 -0.000006473 0.000008047 0.000008015 9 1 -0.000002453 -0.000009768 -0.000006592 10 1 -0.000001594 0.000006986 0.000015250 11 6 0.000109571 0.000001638 -0.000247850 12 1 0.000001916 -0.000059501 -0.000187283 13 1 0.000054669 -0.000135944 0.000071035 14 6 -0.000024029 -0.000122064 -0.000100546 15 1 -0.000006516 -0.000028733 -0.000016221 16 1 -0.000003443 0.000002057 -0.000024043 17 8 -0.000133488 0.000101658 0.000360770 18 16 0.000125535 -0.000020380 0.000087526 19 8 0.000180122 0.000267877 -0.000060108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360770 RMS 0.000098610 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179149443 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.42234 # 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 -2.805825 -1.076657 0.047916 2 6 0 -1.577662 -1.393447 0.629553 3 6 0 -0.534093 -0.454000 0.631839 4 6 0 -0.729593 0.808121 0.038394 5 6 0 -1.965846 1.113294 -0.549817 6 6 0 -3.001433 0.177582 -0.541669 7 1 0 -3.611761 -1.809255 0.047277 8 1 0 -1.425887 -2.374372 1.075990 9 1 0 -2.119370 2.083644 -1.020828 10 1 0 -3.958124 0.420421 -1.000315 11 6 0 0.357180 1.842446 0.034571 12 1 0 0.355395 2.422936 0.981832 13 1 0 0.269888 2.540822 -0.824235 14 6 0 0.791016 -0.787512 1.213828 15 1 0 0.967646 -0.242511 2.159472 16 1 0 0.895109 -1.860930 1.449021 17 8 0 1.695307 1.335514 -0.074058 18 16 0 2.079324 -0.290337 0.001717 19 8 0 1.793887 -1.001986 -1.238917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.426815 1.404137 0.000000 4 C 2.804143 2.432199 1.408313 0.000000 5 C 2.420483 2.797382 2.429534 1.402656 0.000000 6 C 1.399639 2.422192 2.804243 2.428026 1.395731 7 H 1.089143 2.156270 3.413279 3.893280 3.406883 8 H 2.155279 1.088373 2.163422 3.419019 3.885694 9 H 3.406015 3.886819 3.418193 2.163421 1.089495 10 H 2.160515 3.407812 3.892624 3.413597 2.156894 11 C 4.304178 3.816886 2.534711 1.500306 2.503921 12 H 4.807563 4.292504 3.031575 2.162152 3.073966 13 H 4.827713 4.583166 3.425711 2.178381 2.666767 14 C 3.792126 2.513797 1.485213 2.497987 3.784678 15 H 4.403811 3.184949 2.152583 2.912631 4.217087 16 H 4.034240 2.646633 2.165608 3.428317 4.585458 17 O 5.108193 4.319100 2.944635 2.484135 3.698617 18 S 4.948244 3.870992 2.693286 3.016284 4.317148 19 O 4.776910 3.874502 3.036365 3.357970 4.368622 6 7 8 9 10 6 C 0.000000 7 H 2.160296 0.000000 8 H 3.407584 2.481059 0.000000 9 H 2.154229 4.303806 4.975085 0.000000 10 H 1.088386 2.487745 4.305129 2.479465 0.000000 11 C 3.792639 5.393291 4.695257 2.702840 4.659935 12 H 4.316360 5.875642 5.118202 3.201598 5.152225 13 H 4.045527 5.894905 5.535850 2.440535 4.733200 14 C 4.289038 4.667896 2.729796 4.659138 5.377347 15 H 4.819360 5.280817 3.383454 5.005494 5.889562 16 H 4.827154 4.720110 2.406200 5.544989 5.895565 17 O 4.859921 6.170030 4.982742 4.000978 5.801433 18 S 5.131112 5.890471 4.217081 4.930559 6.161171 19 O 4.987247 5.614892 4.196330 4.988212 5.930076 11 12 13 14 15 11 C 0.000000 12 H 1.110979 0.000000 13 H 1.110359 1.811929 0.000000 14 C 2.914710 3.248163 3.937395 0.000000 15 H 3.038901 2.977633 4.139603 1.105652 0.000000 16 H 4.000629 4.342933 4.993397 1.103802 1.768978 17 O 1.435048 2.023056 2.011803 2.642656 2.829896 18 S 2.741464 3.360716 3.460017 1.837426 2.427761 19 O 3.431719 4.327942 3.878921 2.658516 3.578900 16 17 18 19 16 H 0.000000 17 O 3.630061 0.000000 18 S 2.442093 1.672305 0.000000 19 O 2.961520 2.613527 1.458455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615697 0.7921736 0.6623258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6347810220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 -0.000064 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) = -0.771282502535E-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=4.66D-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=5.99D-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 -0.000084484 0.000045753 0.000131259 2 6 -0.000059678 0.000032433 0.000046707 3 6 -0.000028874 -0.000055236 -0.000060778 4 6 0.000024550 -0.000025187 -0.000093474 5 6 -0.000036752 -0.000051732 -0.000033737 6 6 -0.000048998 0.000039192 0.000080571 7 1 0.000002074 0.000018297 0.000019521 8 1 -0.000004994 0.000006927 0.000006386 9 1 -0.000002310 -0.000008091 -0.000004860 10 1 -0.000000357 0.000006130 0.000013429 11 6 0.000120069 0.000011107 -0.000221330 12 1 0.000008886 -0.000073215 -0.000196522 13 1 0.000056567 -0.000143164 0.000091303 14 6 -0.000019712 -0.000104980 -0.000085150 15 1 -0.000005759 -0.000025940 -0.000015956 16 1 -0.000002801 0.000003940 -0.000021383 17 8 -0.000167289 0.000107471 0.000316118 18 16 0.000102365 -0.000020846 0.000071601 19 8 0.000147497 0.000237142 -0.000043703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316118 RMS 0.000090095 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.221051810 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 11.68817 # 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 -2.812070 -1.073624 0.056623 2 6 0 -1.582131 -1.392446 0.633058 3 6 0 -0.535020 -0.456626 0.627630 4 6 0 -0.729032 0.804229 0.031528 5 6 0 -1.967377 1.111235 -0.552044 6 6 0 -3.006162 0.179391 -0.536124 7 1 0 -3.620532 -1.803374 0.062521 8 1 0 -1.431563 -2.372385 1.082119 9 1 0 -2.119991 2.080658 -1.025319 10 1 0 -3.964207 0.424187 -0.990883 11 6 0 0.357127 1.839446 0.018268 12 1 0 0.342141 2.441135 0.952292 13 1 0 0.278053 2.518077 -0.857197 14 6 0 0.789700 -0.794859 1.207994 15 1 0 0.964572 -0.256548 2.157998 16 1 0 0.892297 -1.870045 1.436077 17 8 0 1.698347 1.335729 -0.058676 18 16 0 2.082301 -0.290435 0.004534 19 8 0 1.800957 -0.990990 -1.243477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395233 0.000000 3 C 2.427281 1.404361 0.000000 4 C 2.804642 2.432077 1.408096 0.000000 5 C 2.420247 2.796659 2.429293 1.402964 0.000000 6 C 1.399668 2.421885 2.804529 2.428574 1.395586 7 H 1.089119 2.156259 3.413717 3.893755 3.406694 8 H 2.155046 1.088396 2.163442 3.418796 3.884996 9 H 3.405741 3.886124 3.417920 2.163553 1.089523 10 H 2.160585 3.407584 3.892909 3.414106 2.156837 11 C 4.304795 3.818876 2.537557 1.500530 2.501772 12 H 4.806745 4.301288 3.044969 2.162100 3.060315 13 H 4.825376 4.579666 3.422668 2.177459 2.667260 14 C 3.791585 2.512617 1.485297 2.499540 3.785816 15 H 4.398456 3.178270 2.151938 2.918119 4.220365 16 H 4.032309 2.644945 2.165311 3.428295 4.584582 17 O 5.114895 4.322381 2.944738 2.486523 3.705582 18 S 4.956912 3.877826 2.695596 3.017054 4.321383 19 O 4.793445 3.889452 3.040291 3.353997 4.370100 6 7 8 9 10 6 C 0.000000 7 H 2.160367 0.000000 8 H 3.407292 2.480915 0.000000 9 H 2.153932 4.303571 4.974416 0.000000 10 H 1.088385 2.487931 4.304932 2.479156 0.000000 11 C 3.791417 5.393873 4.697947 2.698772 4.657818 12 H 4.306042 5.874549 5.131555 3.178518 5.136987 13 H 4.044577 5.892350 5.531758 2.443402 4.732760 14 C 4.289485 4.666836 2.727351 4.660749 5.377803 15 H 4.818202 5.273222 3.372795 5.011044 5.888269 16 H 4.825738 4.717703 2.403738 5.544402 5.894002 17 O 4.868006 6.177308 4.984763 4.008618 5.810718 18 S 5.138629 5.900394 4.224091 4.933755 6.169425 19 O 4.997853 5.635436 4.214954 4.985624 5.941687 11 12 13 14 15 11 C 0.000000 12 H 1.111150 0.000000 13 H 1.110510 1.812258 0.000000 14 C 2.922692 3.276790 3.937301 0.000000 15 H 3.056244 3.019709 4.154667 1.105834 0.000000 16 H 4.007108 4.372984 4.989190 1.103890 1.769114 17 O 1.434755 2.020711 2.013161 2.639981 2.826202 18 S 2.740950 3.374593 3.447554 1.836730 2.426494 19 O 3.418773 4.327704 3.844736 2.659100 3.578963 16 17 18 19 16 H 0.000000 17 O 3.627809 0.000000 18 S 2.441433 1.672073 0.000000 19 O 2.962839 2.613026 1.458583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669254 0.7900801 0.6607905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5718175356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 -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) = -0.771712509627E-01 A.U. after 15 cycles NFock= 14 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=1.04D-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=6.05D-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 -0.000069300 0.000038922 0.000112101 2 6 -0.000049257 0.000029028 0.000038748 3 6 -0.000024007 -0.000048105 -0.000051704 4 6 0.000025682 -0.000011298 -0.000079551 5 6 -0.000031699 -0.000044043 -0.000024569 6 6 -0.000040068 0.000036248 0.000070813 7 1 0.000002515 0.000015777 0.000016454 8 1 -0.000003974 0.000006033 0.000005224 9 1 -0.000002097 -0.000006771 -0.000003609 10 1 0.000000489 0.000005456 0.000012009 11 6 0.000128487 0.000018905 -0.000200049 12 1 0.000015373 -0.000086807 -0.000204849 13 1 0.000057907 -0.000149428 0.000110579 14 6 -0.000016517 -0.000092238 -0.000073671 15 1 -0.000005211 -0.000023775 -0.000015797 16 1 -0.000002323 0.000005341 -0.000019374 17 8 -0.000195393 0.000113260 0.000278830 18 16 0.000085419 -0.000020626 0.000059829 19 8 0.000123974 0.000214119 -0.000031413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278830 RMS 0.000084905 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263542329 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 11.95401 # 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 -2.817987 -1.070668 0.065002 2 6 0 -1.586365 -1.391474 0.636402 3 6 0 -0.535878 -0.459182 0.623554 4 6 0 -0.728478 0.800446 0.024914 5 6 0 -1.968915 1.109352 -0.553921 6 6 0 -3.010713 0.181252 -0.530572 7 1 0 -3.628792 -1.797700 0.077060 8 1 0 -1.436917 -2.370485 1.087910 9 1 0 -2.120718 2.077944 -1.029213 10 1 0 -3.970075 0.427995 -0.981480 11 6 0 0.357327 1.836200 0.001490 12 1 0 0.329380 2.459626 0.921036 13 1 0 0.286915 2.493898 -0.890716 14 6 0 0.788455 -0.802163 1.202258 15 1 0 0.961605 -0.270600 2.156578 16 1 0 0.889555 -1.879070 1.423189 17 8 0 1.700950 1.335884 -0.043208 18 16 0 2.085178 -0.290553 0.007366 19 8 0 1.807680 -0.979903 -1.247891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427739 1.404584 0.000000 4 C 2.805125 2.431954 1.407881 0.000000 5 C 2.420016 2.795951 2.429062 1.403266 0.000000 6 C 1.399698 2.421582 2.804812 2.429107 1.395441 7 H 1.089094 2.156245 3.414148 3.894215 3.406506 8 H 2.154813 1.088420 2.163464 3.418575 3.884314 9 H 3.405473 3.885443 3.417655 2.163681 1.089549 10 H 2.160653 3.407357 3.893190 3.414601 2.156779 11 C 4.305408 3.820855 2.540386 1.500769 2.499638 12 H 4.806422 4.310692 3.058857 2.162169 3.046457 13 H 4.822857 4.575738 3.419165 2.176506 2.668177 14 C 3.791025 2.511423 1.485392 2.501116 3.786969 15 H 4.393190 3.171663 2.151321 2.923613 4.223626 16 H 4.030392 2.643287 2.165030 3.428267 4.583719 17 O 5.120937 4.325134 2.944526 2.488665 3.712149 18 S 4.965172 3.884320 2.697788 3.017822 4.325557 19 O 4.809233 3.903779 3.043965 3.349892 4.371412 6 7 8 9 10 6 C 0.000000 7 H 2.160438 0.000000 8 H 3.407004 2.480770 0.000000 9 H 2.153642 4.303341 4.973763 0.000000 10 H 1.088383 2.488111 4.304736 2.478857 0.000000 11 C 3.790202 5.394450 4.700619 2.694716 4.655715 12 H 4.295855 5.874032 5.145641 3.154700 5.121758 13 H 4.043808 5.889581 5.527095 2.447222 4.732669 14 C 4.289927 4.665751 2.724883 4.662377 5.378253 15 H 4.817079 5.265755 3.362213 5.016536 5.887012 16 H 4.824334 4.715310 2.401327 5.543824 5.892452 17 O 4.875496 6.183847 4.986262 4.015968 5.819376 18 S 5.145880 5.909806 4.230703 4.936986 6.177396 19 O 5.007967 5.655043 4.232859 4.983027 5.952781 11 12 13 14 15 11 C 0.000000 12 H 1.111308 0.000000 13 H 1.110656 1.812574 0.000000 14 C 2.930644 3.305919 3.936508 0.000000 15 H 3.073787 3.062745 4.169372 1.106014 0.000000 16 H 4.013444 4.403434 4.983993 1.103975 1.769244 17 O 1.434446 2.018356 2.014637 2.637248 2.822495 18 S 2.740180 3.388377 3.434162 1.836029 2.425268 19 O 3.405131 4.326658 3.808883 2.659632 3.579017 16 17 18 19 16 H 0.000000 17 O 3.625550 0.000000 18 S 2.440790 1.671971 0.000000 19 O 2.964140 2.612570 1.458726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722276 0.7881126 0.6593414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5153775290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000321 -0.000240 -0.000570 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) = -0.772099298162E-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=1.04D-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=6.13D-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 -0.000058939 0.000034311 0.000098786 2 6 -0.000042298 0.000026453 0.000033258 3 6 -0.000020353 -0.000042986 -0.000045398 4 6 0.000026787 -0.000000337 -0.000070302 5 6 -0.000027703 -0.000038131 -0.000017906 6 6 -0.000034161 0.000034301 0.000064023 7 1 0.000002600 0.000013868 0.000014314 8 1 -0.000003319 0.000005345 0.000004424 9 1 -0.000001878 -0.000005759 -0.000002714 10 1 0.000001011 0.000004978 0.000011005 11 6 0.000134563 0.000024724 -0.000184527 12 1 0.000021237 -0.000099580 -0.000211502 13 1 0.000058532 -0.000154114 0.000127897 14 6 -0.000014269 -0.000083547 -0.000065806 15 1 -0.000004862 -0.000022272 -0.000015827 16 1 -0.000001997 0.000006392 -0.000018008 17 8 -0.000217579 0.000118204 0.000248622 18 16 0.000073891 -0.000019878 0.000052120 19 8 0.000108736 0.000198028 -0.000022460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248622 RMS 0.000082177 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301950218 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 12.21985 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 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 -2.556841 -1.162521 -0.211521 2 6 0 -1.470350 -1.393597 0.560469 3 6 0 -0.531268 -0.326263 0.904075 4 6 0 -0.805601 1.011696 0.374862 5 6 0 -1.979506 1.183453 -0.479168 6 6 0 -2.820076 0.158996 -0.748072 7 1 0 -3.261377 -1.956962 -0.457961 8 1 0 -1.257003 -2.385567 0.957809 9 1 0 -2.153176 2.181581 -0.882433 10 1 0 -3.702702 0.287300 -1.370978 11 6 0 0.071384 2.039782 0.556869 12 1 0 0.847932 2.050648 1.313871 13 1 0 -0.005693 2.972255 0.011489 14 6 0 0.625371 -0.611460 1.579816 15 1 0 1.205365 0.140151 2.102431 16 1 0 0.860170 -1.617270 1.903852 17 8 0 1.741276 1.136387 -0.436593 18 16 0 2.028381 -0.271038 -0.276317 19 8 0 1.777093 -1.375250 -1.140136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459030 1.462581 0.000000 4 C 2.852702 2.502354 1.464739 0.000000 5 C 2.430750 2.825115 2.507988 1.461822 0.000000 6 C 1.450375 2.438152 2.864212 2.458900 1.352176 7 H 1.090064 2.135968 3.459453 3.941746 3.392027 8 H 2.133717 1.089678 2.184104 3.476346 3.914692 9 H 3.434543 3.915369 3.480155 2.182975 1.090432 10 H 2.181587 3.396955 3.950990 3.459177 2.137246 11 C 4.213400 3.763649 2.466154 1.363521 2.452106 12 H 4.923795 4.219582 2.778458 2.166871 3.458529 13 H 4.863586 4.637593 3.457335 2.148414 2.708596 14 C 3.693106 2.458221 1.369590 2.476738 3.774456 15 H 4.604945 3.448113 2.160901 2.790711 4.230430 16 H 4.044449 2.699265 2.145309 3.467573 4.646138 17 O 4.879493 4.208265 3.016818 2.675928 3.721324 18 S 4.671531 3.768484 2.819251 3.178190 4.268472 19 O 4.437405 3.665826 3.256946 3.829234 4.593025 6 7 8 9 10 6 C 0.000000 7 H 2.180869 0.000000 8 H 3.439190 2.491108 0.000000 9 H 2.133930 4.305325 5.004843 0.000000 10 H 1.087889 2.462739 4.306845 2.495598 0.000000 11 C 3.687922 5.301994 4.637788 2.653368 4.586013 12 H 4.613484 6.007225 4.923163 3.721228 5.570106 13 H 4.051186 5.925963 5.582790 2.456816 4.773686 14 C 4.228921 4.590177 2.660390 4.645866 5.314807 15 H 4.932535 5.559251 3.708459 4.935245 6.014595 16 H 4.871554 4.762426 2.442888 5.592397 5.930574 17 O 4.675280 5.881820 4.830962 4.056841 5.588463 18 S 4.890299 5.554896 4.097321 4.885502 5.861343 19 O 4.862262 5.117610 3.824637 5.307020 5.731101 11 12 13 14 15 11 C 0.000000 12 H 1.084526 0.000000 13 H 1.082998 1.809484 0.000000 14 C 2.895239 2.684601 3.962437 0.000000 15 H 2.698754 2.097518 3.722836 1.083715 0.000000 16 H 3.976252 3.715084 5.039295 1.082489 1.801977 17 O 2.142808 2.167501 2.573537 2.892425 2.779628 18 S 3.140689 3.051620 3.839172 2.351501 2.550465 19 O 4.177524 4.315352 4.837909 3.050898 3.624576 16 17 18 19 16 H 0.000000 17 O 3.719766 0.000000 18 S 2.816059 1.445325 0.000000 19 O 3.188288 2.608558 1.424293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487623 0.8074690 0.6868626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7049658555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= 0.012957 0.005891 0.008302 Rot= 0.999984 -0.005557 -0.000725 0.000337 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) = -0.553150347997E-02 A.U. after 18 cycles NFock= 17 Conv=0.83D-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=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-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 -0.000054818 -0.000006653 -0.000118457 2 6 0.000070488 -0.000030802 0.000019249 3 6 -0.000371808 0.000125232 0.000056114 4 6 -0.000509766 -0.000048055 0.000182873 5 6 -0.000102397 0.000095737 0.000058151 6 6 -0.000070033 -0.000158755 -0.000078135 7 1 0.000004435 -0.000004596 -0.000012445 8 1 0.000000586 -0.000007334 -0.000007843 9 1 -0.000020105 -0.000000436 -0.000010155 10 1 0.000005062 -0.000016658 -0.000018915 11 6 -0.000810302 0.000858863 0.000955957 12 1 -0.000153326 0.000059192 -0.000099734 13 1 -0.000226419 0.000100172 0.000209133 14 6 -0.000594645 0.000099386 0.001215747 15 1 -0.000077307 -0.000055999 -0.000001970 16 1 -0.000088949 0.000013297 0.000129639 17 8 0.001650091 -0.000035128 -0.000831150 18 16 0.001143300 -0.000620057 -0.001528023 19 8 0.000205914 -0.000367407 -0.000120035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650091 RMS 0.000468209 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 = 0.000005422 at pt 16 Maximum DWI gradient std dev = 0.104852313 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.26577 # 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 -2.556491 -1.163779 -0.212225 2 6 0 -1.471009 -1.394362 0.559737 3 6 0 -0.532320 -0.325932 0.907227 4 6 0 -0.808308 1.015223 0.377551 5 6 0 -1.982617 1.183810 -0.479228 6 6 0 -2.820517 0.158713 -0.749248 7 1 0 -3.260692 -1.958056 -0.459938 8 1 0 -1.256775 -2.386365 0.956678 9 1 0 -2.156568 2.181747 -0.882961 10 1 0 -3.702393 0.285058 -1.373730 11 6 0 0.055601 2.048243 0.568412 12 1 0 0.847954 2.052240 1.308249 13 1 0 -0.030809 2.986236 0.034368 14 6 0 0.614075 -0.610168 1.593700 15 1 0 1.204700 0.142727 2.101657 16 1 0 0.850351 -1.614977 1.919040 17 8 0 1.757437 1.132573 -0.443876 18 16 0 2.033535 -0.272315 -0.283592 19 8 0 1.779041 -1.378670 -1.141355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351801 0.000000 3 C 2.460168 1.464045 0.000000 4 C 2.855176 2.505686 1.468136 0.000000 5 C 2.431418 2.826333 2.510963 1.463384 0.000000 6 C 1.451581 2.438576 2.866118 2.460137 1.351226 7 H 1.090017 2.135522 3.460777 3.944105 3.391926 8 H 2.133146 1.089738 2.184642 3.479556 3.915970 9 H 3.435458 3.916622 3.483018 2.183455 1.090477 10 H 2.182043 3.396736 3.952902 3.460615 2.136707 11 C 4.213016 3.765919 2.469242 1.360109 2.449311 12 H 4.923907 4.221010 2.778791 2.164441 3.458522 13 H 4.864411 4.641102 3.461770 2.146432 2.705933 14 C 3.690574 2.455934 1.366110 2.478727 3.776002 15 H 4.605168 3.449577 2.159524 2.790339 4.231290 16 H 4.043815 2.699090 2.144104 3.470632 4.648720 17 O 4.892532 4.220842 3.032442 2.696583 3.740572 18 S 4.676338 3.775185 2.829229 3.189190 4.276453 19 O 4.439178 3.668350 3.263026 3.838251 4.599433 6 7 8 9 10 6 C 0.000000 7 H 2.181321 0.000000 8 H 3.439897 2.491171 0.000000 9 H 2.133396 4.305346 5.006151 0.000000 10 H 1.087955 2.462046 4.306779 2.495568 0.000000 11 C 3.684917 5.301484 4.640995 2.649151 4.582931 12 H 4.612637 6.007489 4.924906 3.720931 5.569704 13 H 4.048631 5.926424 5.587351 2.451029 4.770705 14 C 4.228121 4.587815 2.657207 4.648129 5.314034 15 H 4.932575 5.560107 3.710276 4.935957 6.014826 16 H 4.872474 4.762133 2.441548 5.595345 5.931268 17 O 4.690344 5.893544 4.840449 4.075905 5.602914 18 S 4.895349 5.558925 4.102878 4.892712 5.865145 19 O 4.865515 5.118489 3.825359 5.313413 5.733071 11 12 13 14 15 11 C 0.000000 12 H 1.084065 0.000000 13 H 1.082820 1.807580 0.000000 14 C 2.903491 2.687862 3.972595 0.000000 15 H 2.702270 2.098334 3.726354 1.083379 0.000000 16 H 3.984345 3.717735 5.049712 1.082272 1.802342 17 O 2.181611 2.177818 2.619659 2.914814 2.786585 18 S 3.165932 3.056652 3.870500 2.377653 2.559032 19 O 4.199676 4.317248 4.869321 3.070548 3.627898 16 17 18 19 16 H 0.000000 17 O 3.735667 0.000000 18 S 2.838001 1.440705 0.000000 19 O 3.206918 2.606392 1.422864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396225 0.8038326 0.6845324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3110505266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000395 0.000186 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584667420787E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-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 -0.000009248 -0.000095943 -0.000141962 2 6 -0.000001303 -0.000062019 -0.000033985 3 6 -0.000344322 0.000139346 0.000271766 4 6 -0.000531171 0.000217139 0.000314558 5 6 -0.000308184 0.000087424 0.000050029 6 6 -0.000083839 -0.000130116 -0.000137855 7 1 0.000008963 -0.000011005 -0.000022857 8 1 0.000003541 -0.000008967 -0.000014232 9 1 -0.000036167 0.000000394 -0.000007422 10 1 0.000005652 -0.000024835 -0.000028613 11 6 -0.001663845 0.001152452 0.001442345 12 1 -0.000110973 0.000058834 -0.000098299 13 1 -0.000286865 0.000113958 0.000297339 14 6 -0.001191707 0.000184996 0.001774319 15 1 -0.000062229 -0.000021957 0.000003878 16 1 -0.000124952 0.000025020 0.000190432 17 8 0.002644174 -0.000396880 -0.001223178 18 16 0.001763746 -0.000639346 -0.002434498 19 8 0.000328729 -0.000588496 -0.000201765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644174 RMS 0.000731002 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 = 0.000001799 at pt 14 Maximum DWI gradient std dev = 0.040810531 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.53155 # 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 -2.556149 -1.165024 -0.213108 2 6 0 -1.471648 -1.394965 0.559075 3 6 0 -0.533742 -0.325339 0.910370 4 6 0 -0.811367 1.018566 0.380325 5 6 0 -1.985885 1.184182 -0.479053 6 6 0 -2.821061 0.158277 -0.750451 7 1 0 -3.259724 -1.959344 -0.462262 8 1 0 -1.256377 -2.387038 0.955424 9 1 0 -2.160238 2.181908 -0.883234 10 1 0 -3.702069 0.282728 -1.376641 11 6 0 0.040264 2.056392 0.579899 12 1 0 0.846856 2.054490 1.303672 13 1 0 -0.056075 2.999916 0.057804 14 6 0 0.602906 -0.608510 1.607518 15 1 0 1.203128 0.145409 2.101905 16 1 0 0.839717 -1.612221 1.935197 17 8 0 1.773662 1.129163 -0.451002 18 16 0 2.038863 -0.273753 -0.291024 19 8 0 1.781053 -1.382348 -1.142662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351030 0.000000 3 C 2.461180 1.465325 0.000000 4 C 2.857358 2.508596 1.471089 0.000000 5 C 2.432015 2.827393 2.513537 1.464736 0.000000 6 C 1.452599 2.438921 2.867759 2.461224 1.350428 7 H 1.089971 2.135150 3.461945 3.946181 3.391857 8 H 2.132649 1.089790 2.185139 3.482371 3.917080 9 H 3.436243 3.917707 3.485511 2.183895 1.090513 10 H 2.182413 3.396531 3.954549 3.461870 2.136251 11 C 4.212807 3.768047 2.472112 1.357272 2.446919 12 H 4.924057 4.222396 2.779267 2.162270 3.458318 13 H 4.865233 4.644362 3.465884 2.144815 2.703567 14 C 3.688363 2.453879 1.363147 2.480634 3.777481 15 H 4.605289 3.450726 2.158258 2.790059 4.232044 16 H 4.043155 2.698763 2.143064 3.473434 4.651075 17 O 4.905828 4.233617 3.048446 2.717666 3.760054 18 S 4.681300 3.781993 2.839772 3.200720 4.284802 19 O 4.441016 3.670986 3.269631 3.847664 4.606221 6 7 8 9 10 6 C 0.000000 7 H 2.181695 0.000000 8 H 3.440476 2.491216 0.000000 9 H 2.132932 4.305351 5.007284 0.000000 10 H 1.088015 2.461431 4.306691 2.495511 0.000000 11 C 3.682370 5.301146 4.643960 2.645510 4.580282 12 H 4.611795 6.007776 4.926666 3.720404 5.569195 13 H 4.046398 5.926895 5.591575 2.445852 4.768020 14 C 4.227473 4.585701 2.654303 4.650294 5.313409 15 H 4.932565 5.560754 3.711721 4.936660 6.014989 16 H 4.873260 4.761692 2.440062 5.598097 5.931856 17 O 4.705717 5.905418 4.850034 4.095200 5.617552 18 S 4.900672 5.562873 4.108310 4.900350 5.869117 19 O 4.868964 5.119111 3.825879 5.320244 5.735142 11 12 13 14 15 11 C 0.000000 12 H 1.083716 0.000000 13 H 1.082636 1.805907 0.000000 14 C 2.911059 2.691357 3.982035 0.000000 15 H 2.705663 2.099689 3.729899 1.083088 0.000000 16 H 3.991827 3.720705 5.059531 1.082077 1.802533 17 O 2.219725 2.189539 2.665809 2.937291 2.794747 18 S 3.191000 3.063438 3.902224 2.403850 2.569097 19 O 4.221670 4.320779 4.901060 3.090363 3.632527 16 17 18 19 16 H 0.000000 17 O 3.752517 0.000000 18 S 2.861032 1.436697 0.000000 19 O 3.226790 2.605021 1.421525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304969 0.8001083 0.6821401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9112140277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000424 0.000194 0.000306 Rot= 1.000000 -0.000033 0.000039 -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) = -0.627151013265E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-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=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-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 0.000008616 -0.000141018 -0.000188418 2 6 -0.000032938 -0.000057067 -0.000050711 3 6 -0.000400245 0.000183417 0.000371847 4 6 -0.000632014 0.000320373 0.000414796 5 6 -0.000443592 0.000090692 0.000094534 6 6 -0.000110317 -0.000149418 -0.000177159 7 1 0.000014736 -0.000016825 -0.000032559 8 1 0.000005963 -0.000007832 -0.000017078 9 1 -0.000049316 0.000001069 -0.000001925 10 1 0.000006882 -0.000031064 -0.000037423 11 6 -0.002027427 0.001285645 0.001701828 12 1 -0.000110643 0.000065129 -0.000082195 13 1 -0.000332648 0.000126451 0.000345931 14 6 -0.001488419 0.000302144 0.002081956 15 1 -0.000070828 -0.000003696 0.000018555 16 1 -0.000152780 0.000039959 0.000229406 17 8 0.003217648 -0.000469234 -0.001404064 18 16 0.002187031 -0.000768518 -0.002999227 19 8 0.000410290 -0.000770208 -0.000268094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217648 RMS 0.000886110 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 = 0.000001231 at pt 14 Maximum DWI gradient std dev = 0.022710670 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 0.79735 # 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 -2.555796 -1.166301 -0.214245 2 6 0 -1.472292 -1.395391 0.558483 3 6 0 -0.535612 -0.324436 0.913524 4 6 0 -0.814917 1.021770 0.383298 5 6 0 -1.989459 1.184586 -0.478508 6 6 0 -2.821741 0.157654 -0.751709 7 1 0 -3.258395 -1.960903 -0.465055 8 1 0 -1.255839 -2.387532 0.954141 9 1 0 -2.164430 2.182112 -0.882991 10 1 0 -3.701720 0.280255 -1.379802 11 6 0 0.025464 2.064135 0.591252 12 1 0 0.844531 2.057296 1.300370 13 1 0 -0.081252 3.013057 0.081426 14 6 0 0.591884 -0.606276 1.621165 15 1 0 1.200488 0.148513 2.103182 16 1 0 0.828493 -1.608777 1.952074 17 8 0 1.790060 1.126182 -0.457832 18 16 0 2.044405 -0.275401 -0.298651 19 8 0 1.783154 -1.386343 -1.144093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350398 0.000000 3 C 2.462062 1.466413 0.000000 4 C 2.859261 2.511075 1.473574 0.000000 5 C 2.432538 2.828267 2.515665 1.465867 0.000000 6 C 1.453428 2.439173 2.869111 2.462169 1.349785 7 H 1.089928 2.134854 3.462955 3.947990 3.391826 8 H 2.132233 1.089835 2.185576 3.484769 3.917998 9 H 3.436896 3.918600 3.487592 2.184277 1.090541 10 H 2.182702 3.396335 3.955912 3.462946 2.135880 11 C 4.212773 3.769969 2.474659 1.354995 2.444976 12 H 4.924213 4.223637 2.779765 2.160348 3.457966 13 H 4.865987 4.647256 3.469537 2.143506 2.701497 14 C 3.686496 2.452105 1.360675 2.482325 3.778776 15 H 4.605310 3.451592 2.157084 2.789702 4.232533 16 H 4.042541 2.698377 2.142172 3.475864 4.653113 17 O 4.919480 4.246665 3.064908 2.739399 3.780027 18 S 4.686436 3.788959 2.851010 3.213010 4.293713 19 O 4.442918 3.673796 3.276906 3.857707 4.613598 6 7 8 9 10 6 C 0.000000 7 H 2.182000 0.000000 8 H 3.440922 2.491257 0.000000 9 H 2.132539 4.305346 5.008217 0.000000 10 H 1.088069 2.460913 4.306589 2.495424 0.000000 11 C 3.680325 5.300986 4.646587 2.642527 4.578120 12 H 4.610989 6.008049 4.928279 3.719743 5.568626 13 H 4.044468 5.927323 5.595324 2.441352 4.765625 14 C 4.226932 4.583883 2.651768 4.652222 5.312888 15 H 4.932425 5.561216 3.712865 4.937148 6.014997 16 H 4.873903 4.761214 2.438600 5.600537 5.932341 17 O 4.721559 5.917521 4.859769 4.115063 5.632519 18 S 4.906341 5.566714 4.113659 4.908678 5.873295 19 O 4.872674 5.119417 3.826283 5.327801 5.737330 11 12 13 14 15 11 C 0.000000 12 H 1.083405 0.000000 13 H 1.082480 1.804544 0.000000 14 C 2.917645 2.694691 3.990423 0.000000 15 H 2.708547 2.101111 3.733091 1.082796 0.000000 16 H 3.998372 3.723583 5.068363 1.081893 1.802577 17 O 2.257018 2.202787 2.711624 2.959606 2.803966 18 S 3.215817 3.072140 3.934061 2.430019 2.580833 19 O 4.243430 4.326092 4.932812 3.110351 3.638692 16 17 18 19 16 H 0.000000 17 O 3.769914 0.000000 18 S 2.884804 1.433341 0.000000 19 O 3.247630 2.604570 1.420288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214342 0.7962741 0.6796644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5051277709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 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) = -0.675215914845E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=6.49D-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=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.68D-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 0.000026158 -0.000170676 -0.000232827 2 6 -0.000053885 -0.000038141 -0.000054985 3 6 -0.000451022 0.000226246 0.000433647 4 6 -0.000711195 0.000375368 0.000482317 5 6 -0.000547013 0.000091902 0.000149283 6 6 -0.000134011 -0.000166486 -0.000200022 7 1 0.000020942 -0.000021741 -0.000041155 8 1 0.000008206 -0.000005454 -0.000018148 9 1 -0.000060348 0.000002091 0.000006066 10 1 0.000007358 -0.000034806 -0.000042823 11 6 -0.002162392 0.001291666 0.001793155 12 1 -0.000110167 0.000068572 -0.000058973 13 1 -0.000345176 0.000122701 0.000362290 14 6 -0.001620346 0.000413630 0.002181545 15 1 -0.000078372 0.000013511 0.000033267 16 1 -0.000166879 0.000053407 0.000247478 17 8 0.003498615 -0.000482043 -0.001436413 18 16 0.002420726 -0.000856898 -0.003289271 19 8 0.000458801 -0.000882849 -0.000314433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498615 RMS 0.000958597 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015943444 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.06317 # 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 -2.555394 -1.167626 -0.215648 2 6 0 -1.472944 -1.395647 0.557961 3 6 0 -0.537903 -0.323233 0.916740 4 6 0 -0.818952 1.024885 0.386482 5 6 0 -1.993381 1.185032 -0.477592 6 6 0 -2.822562 0.156870 -0.753014 7 1 0 -3.256667 -1.962740 -0.468356 8 1 0 -1.255172 -2.387844 0.952861 9 1 0 -2.169216 2.182396 -0.882156 10 1 0 -3.701388 0.277646 -1.383157 11 6 0 0.011139 2.071466 0.602438 12 1 0 0.841112 2.060495 1.298290 13 1 0 -0.105966 3.025484 0.104848 14 6 0 0.581014 -0.603463 1.634565 15 1 0 1.196909 0.152118 2.105321 16 1 0 0.816925 -1.604652 1.969358 17 8 0 1.806656 1.123499 -0.464353 18 16 0 2.050140 -0.277238 -0.306432 19 8 0 1.785347 -1.390588 -1.145651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349875 0.000000 3 C 2.462839 1.467343 0.000000 4 C 2.860926 2.513183 1.475664 0.000000 5 C 2.432997 2.828980 2.517427 1.466817 0.000000 6 C 1.454109 2.439351 2.870235 2.462997 1.349265 7 H 1.089886 2.134617 3.463835 3.949571 3.391821 8 H 2.131882 1.089874 2.185955 3.486803 3.918748 9 H 3.437443 3.919327 3.489325 2.184602 1.090562 10 H 2.182932 3.396147 3.957047 3.463874 2.135576 11 C 4.212846 3.771651 2.476856 1.353152 2.443425 12 H 4.924330 4.224672 2.780183 2.158632 3.457534 13 H 4.866681 4.649767 3.472699 2.142443 2.699784 14 C 3.684919 2.450587 1.358594 2.483774 3.779872 15 H 4.605258 3.452248 2.155981 2.789234 4.232764 16 H 4.042002 2.698004 2.141401 3.477939 4.654860 17 O 4.933416 4.259929 3.081786 2.761786 3.800558 18 S 4.691692 3.796067 2.862906 3.226041 4.303206 19 O 4.444845 3.676789 3.284843 3.868373 4.621569 6 7 8 9 10 6 C 0.000000 7 H 2.182253 0.000000 8 H 3.441263 2.491295 0.000000 9 H 2.132203 4.305338 5.008977 0.000000 10 H 1.088118 2.460482 4.306482 2.495320 0.000000 11 C 3.678694 5.300941 4.648848 2.640128 4.576377 12 H 4.610222 6.008265 4.929650 3.719043 5.568035 13 H 4.042866 5.927719 5.598564 2.437617 4.763594 14 C 4.226461 4.582326 2.649588 4.653887 5.312435 15 H 4.932165 5.561545 3.713795 4.937392 6.014860 16 H 4.874437 4.760759 2.437261 5.602670 5.932753 17 O 4.737864 5.929766 4.869580 4.135624 5.647851 18 S 4.912342 5.570398 4.118927 4.917745 5.877695 19 O 4.876640 5.119374 3.826620 5.336123 5.739658 11 12 13 14 15 11 C 0.000000 12 H 1.083137 0.000000 13 H 1.082340 1.803460 0.000000 14 C 2.923233 2.697666 3.997653 0.000000 15 H 2.710831 2.102330 3.735720 1.082516 0.000000 16 H 4.003949 3.726154 5.076050 1.081721 1.802531 17 O 2.293593 2.217465 2.756749 2.981619 2.814000 18 S 3.240367 3.082512 3.965592 2.456058 2.594012 19 O 4.264909 4.332944 4.964122 3.130429 3.646234 16 17 18 19 16 H 0.000000 17 O 3.787522 0.000000 18 S 2.908963 1.430485 0.000000 19 O 3.269089 2.604852 1.419138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125047 0.7923422 0.6771131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0954776264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.725219906570E-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=7.20D-05 Max=6.62D-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=7.24D-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 0.000044202 -0.000188848 -0.000272825 2 6 -0.000066147 -0.000014158 -0.000051153 3 6 -0.000495137 0.000264169 0.000468677 4 6 -0.000771618 0.000397538 0.000524823 5 6 -0.000623904 0.000093342 0.000204872 6 6 -0.000154691 -0.000179644 -0.000209688 7 1 0.000027111 -0.000025606 -0.000048529 8 1 0.000010033 -0.000002632 -0.000017893 9 1 -0.000069542 0.000003388 0.000015063 10 1 0.000006986 -0.000036694 -0.000045273 11 6 -0.002151716 0.001224612 0.001776008 12 1 -0.000110658 0.000069350 -0.000035094 13 1 -0.000335650 0.000111461 0.000355049 14 6 -0.001639090 0.000509244 0.002146475 15 1 -0.000084579 0.000027891 0.000045275 16 1 -0.000170017 0.000064337 0.000249682 17 8 0.003583267 -0.000465971 -0.001380369 18 16 0.002518174 -0.000914855 -0.003378533 19 8 0.000482975 -0.000936924 -0.000346569 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583267 RMS 0.000975431 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= -0.0002818952 Current lowest Hessian eigenvalue = 0.0000094294 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012477881 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.32899 # 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 -2.554910 -1.169012 -0.217328 2 6 0 -1.473607 -1.395744 0.557507 3 6 0 -0.540605 -0.321737 0.920061 4 6 0 -0.823476 1.027953 0.389889 5 6 0 -1.997693 1.185531 -0.476298 6 6 0 -2.823533 0.155945 -0.754356 7 1 0 -3.254496 -1.964863 -0.472211 8 1 0 -1.254384 -2.387975 0.951610 9 1 0 -2.174673 2.182791 -0.880662 10 1 0 -3.701116 0.274906 -1.386647 11 6 0 -0.002761 2.078391 0.613419 12 1 0 0.836695 2.063965 1.297375 13 1 0 -0.129935 3.037095 0.127732 14 6 0 0.570311 -0.600076 1.647651 15 1 0 1.192490 0.156282 2.108180 16 1 0 0.805235 -1.599868 1.986764 17 8 0 1.823473 1.121011 -0.470560 18 16 0 2.056052 -0.279256 -0.314323 19 8 0 1.787632 -1.395019 -1.147349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349442 0.000000 3 C 2.463525 1.468138 0.000000 4 C 2.862382 2.514970 1.477418 0.000000 5 C 2.433399 2.829559 2.518886 1.467615 0.000000 6 C 1.454671 2.439472 2.871169 2.463721 1.348842 7 H 1.089846 2.134428 3.464605 3.950952 3.391836 8 H 2.131585 1.089907 2.186278 3.488521 3.919359 9 H 3.437902 3.919915 3.490765 2.184875 1.090577 10 H 2.183116 3.395969 3.957995 3.464675 2.135328 11 C 4.212983 3.773079 2.478693 1.351650 2.442219 12 H 4.924373 4.225457 2.780449 2.157087 3.457068 13 H 4.867331 4.651905 3.475369 2.141583 2.698455 14 C 3.683591 2.449306 1.356832 2.484973 3.780767 15 H 4.605149 3.452744 2.154936 2.788630 4.232747 16 H 4.041563 2.697695 2.140737 3.479677 4.656343 17 O 4.947582 4.273372 3.099066 2.784847 3.821715 18 S 4.697025 3.803304 2.875436 3.239814 4.313316 19 O 4.446761 3.679975 3.293449 3.879663 4.630145 6 7 8 9 10 6 C 0.000000 7 H 2.182467 0.000000 8 H 3.441523 2.491333 0.000000 9 H 2.131918 4.305331 5.009596 0.000000 10 H 1.088162 2.460127 4.306377 2.495211 0.000000 11 C 3.677411 5.300969 4.650737 2.638252 4.575003 12 H 4.609491 6.008389 4.930714 3.718374 5.567445 13 H 4.041605 5.928102 5.601298 2.434676 4.761972 14 C 4.226036 4.581005 2.647748 4.655282 5.312029 15 H 4.931790 5.561777 3.714578 4.937378 6.014589 16 H 4.874892 4.760377 2.436121 5.604506 5.933117 17 O 4.754635 5.942086 4.879421 4.157009 5.663585 18 S 4.918677 5.573878 4.124108 4.927621 5.882344 19 O 4.880858 5.118944 3.826937 5.345251 5.742149 11 12 13 14 15 11 C 0.000000 12 H 1.082909 0.000000 13 H 1.082210 1.802615 0.000000 14 C 2.927837 2.700142 4.003687 0.000000 15 H 2.712460 2.103153 3.737655 1.082253 0.000000 16 H 4.008556 3.728260 5.082516 1.081559 1.802435 17 O 2.329531 2.233492 2.800916 3.003227 2.824667 18 S 3.264647 3.094364 3.996516 2.481872 2.608439 19 O 4.286069 4.341144 4.994650 3.150528 3.655024 16 17 18 19 16 H 0.000000 17 O 3.805053 0.000000 18 S 2.933182 1.428024 0.000000 19 O 3.290856 2.605712 1.418066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037587 0.7883212 0.6744897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6840645555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.774796352039E-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=7.01D-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=6.79D-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 0.000063089 -0.000198952 -0.000305941 2 6 -0.000072412 0.000009298 -0.000043261 3 6 -0.000528570 0.000293872 0.000486172 4 6 -0.000812688 0.000400466 0.000547873 5 6 -0.000679464 0.000095018 0.000254899 6 6 -0.000171676 -0.000186861 -0.000208767 7 1 0.000032894 -0.000028334 -0.000054543 8 1 0.000011388 0.000000147 -0.000016770 9 1 -0.000077000 0.000004785 0.000024023 10 1 0.000005879 -0.000037171 -0.000045242 11 6 -0.002057003 0.001120564 0.001689508 12 1 -0.000110049 0.000067699 -0.000013347 13 1 -0.000312501 0.000097374 0.000331846 14 6 -0.001585895 0.000582516 0.002027533 15 1 -0.000088346 0.000039531 0.000053746 16 1 -0.000164709 0.000072092 0.000240158 17 8 0.003538705 -0.000443234 -0.001276003 18 16 0.002519424 -0.000946089 -0.003322985 19 8 0.000488935 -0.000942722 -0.000368900 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538705 RMS 0.000955732 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010572662 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.59482 # 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 -2.554313 -1.170469 -0.219296 2 6 0 -1.474280 -1.395693 0.557121 3 6 0 -0.543706 -0.319960 0.923518 4 6 0 -0.828493 1.031009 0.393525 5 6 0 -2.002433 1.186096 -0.474622 6 6 0 -2.824664 0.154897 -0.755716 7 1 0 -3.251844 -1.967273 -0.476658 8 1 0 -1.253478 -2.387931 0.950406 9 1 0 -2.180866 2.183322 -0.878456 10 1 0 -3.700949 0.272039 -1.390212 11 6 0 -0.016282 2.084934 0.624145 12 1 0 0.831379 2.067626 1.297530 13 1 0 -0.152966 3.047855 0.149790 14 6 0 0.559794 -0.596137 1.660363 15 1 0 1.187327 0.161029 2.111636 16 1 0 0.793625 -1.594466 2.004024 17 8 0 1.840527 1.118632 -0.476457 18 16 0 2.062134 -0.281454 -0.322269 19 8 0 1.790006 -1.399571 -1.149209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349081 0.000000 3 C 2.464128 1.468815 0.000000 4 C 2.863653 2.516484 1.478890 0.000000 5 C 2.433754 2.830031 2.520096 1.468286 0.000000 6 C 1.455139 2.439551 2.871948 2.464350 1.348499 7 H 1.089808 2.134277 3.465277 3.952157 3.391868 8 H 2.131334 1.089936 2.186551 3.489969 3.919860 9 H 3.438294 3.920395 3.491965 2.185102 1.090587 10 H 2.183265 3.395805 3.958786 3.465364 2.135125 11 C 4.213151 3.774257 2.480185 1.350419 2.441310 12 H 4.924320 4.225973 2.780523 2.155685 3.456604 13 H 4.867951 4.653699 3.477573 2.140890 2.697511 14 C 3.682476 2.448242 1.355332 2.485926 3.781471 15 H 4.604997 3.453123 2.153939 2.787886 4.232501 16 H 4.041239 2.697486 2.140167 3.481106 4.657591 17 O 4.961928 4.286964 3.116736 2.808597 3.843553 18 S 4.702396 3.810653 2.888576 3.254328 4.324075 19 O 4.448632 3.683360 3.302721 3.891566 4.639325 6 7 8 9 10 6 C 0.000000 7 H 2.182650 0.000000 8 H 3.441722 2.491371 0.000000 9 H 2.131678 4.305331 5.010103 0.000000 10 H 1.088202 2.459836 4.306280 2.495105 0.000000 11 C 3.676421 5.301039 4.652271 2.636838 4.573947 12 H 4.608796 6.008399 4.931441 3.717784 5.566874 13 H 4.040682 5.928490 5.603560 2.432505 4.760771 14 C 4.225641 4.579897 2.646227 4.656416 5.311653 15 H 4.931310 5.561940 3.715263 4.937109 6.014192 16 H 4.875290 4.760104 2.435227 5.606066 5.933454 17 O 4.771873 5.954414 4.889253 4.179326 5.679755 18 S 4.925349 5.577112 4.129192 4.938371 5.887272 19 O 4.885323 5.118091 3.827275 5.355208 5.744819 11 12 13 14 15 11 C 0.000000 12 H 1.082717 0.000000 13 H 1.082087 1.801969 0.000000 14 C 2.931510 2.702043 4.008558 0.000000 15 H 2.713432 2.103469 3.738850 1.082010 0.000000 16 H 4.012232 3.729810 5.087767 1.081407 1.802317 17 O 2.364911 2.250778 2.843959 3.024353 2.835825 18 S 3.288663 3.107521 4.026638 2.507365 2.623924 19 O 4.306883 4.350512 5.024156 3.170587 3.664943 16 17 18 19 16 H 0.000000 17 O 3.822263 0.000000 18 S 2.957153 1.425877 0.000000 19 O 3.312647 2.607009 1.417063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952343 0.7842201 0.6717959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2722419435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.822467375309E-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=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-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= 36 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 0.000081820 -0.000203046 -0.000330765 2 6 -0.000074325 0.000029567 -0.000034137 3 6 -0.000550049 0.000314370 0.000490886 4 6 -0.000835475 0.000392107 0.000555509 5 6 -0.000717250 0.000096547 0.000296470 6 6 -0.000184924 -0.000188078 -0.000199470 7 1 0.000038026 -0.000029923 -0.000059077 8 1 0.000012339 0.000002620 -0.000015219 9 1 -0.000082762 0.000006056 0.000032215 10 1 0.000004247 -0.000036598 -0.000043305 11 6 -0.001917709 0.001003378 0.001561211 12 1 -0.000107866 0.000064454 0.000004578 13 1 -0.000282478 0.000083361 0.000299330 14 6 -0.001489269 0.000631208 0.001861164 15 1 -0.000089564 0.000048360 0.000058819 16 1 -0.000153599 0.000076511 0.000222833 17 8 0.003411637 -0.000422457 -0.001149854 18 16 0.002455976 -0.000956690 -0.003166180 19 8 0.000481224 -0.000911747 -0.000385006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411637 RMS 0.000913023 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 = 0.009186733 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 1.86065 # 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 -2.553581 -1.172001 -0.221551 2 6 0 -1.474959 -1.395508 0.556798 3 6 0 -0.547192 -0.317912 0.927130 4 6 0 -0.833999 1.034082 0.397390 5 6 0 -2.007630 1.186736 -0.472560 6 6 0 -2.825965 0.153743 -0.757073 7 1 0 -3.248683 -1.969967 -0.481719 8 1 0 -1.252454 -2.387721 0.949252 9 1 0 -2.187848 2.184007 -0.875501 10 1 0 -3.700927 0.269055 -1.393788 11 6 0 -0.029467 2.091137 0.634565 12 1 0 0.825261 2.071433 1.298630 13 1 0 -0.174966 3.057784 0.170795 14 6 0 0.549483 -0.591686 1.672651 15 1 0 1.181510 0.166353 2.115585 16 1 0 0.782270 -1.588513 2.020900 17 8 0 1.857830 1.116288 -0.482054 18 16 0 2.068378 -0.283837 -0.330210 19 8 0 1.792461 -1.404177 -1.151255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464656 1.469391 0.000000 4 C 2.864759 2.517766 1.480125 0.000000 5 C 2.434072 2.830423 2.521106 1.468851 0.000000 6 C 1.455532 2.439601 2.872595 2.464895 1.348219 7 H 1.089773 2.134155 3.465861 3.953206 3.391912 8 H 2.131123 1.089961 2.186777 3.491187 3.920278 9 H 3.438634 3.920793 3.492969 2.185289 1.090592 10 H 2.183388 3.395657 3.959448 3.465957 2.134960 11 C 4.213330 3.775206 2.481360 1.349403 2.440654 12 H 4.924163 4.226228 2.780397 2.154409 3.456164 13 H 4.868555 4.655190 3.479356 2.140337 2.696922 14 C 3.681545 2.447371 1.354050 2.486652 3.782002 15 H 4.604812 3.453412 2.152986 2.787010 4.232055 16 H 4.041036 2.697393 2.139680 3.482258 4.658636 17 O 4.976411 4.300675 3.134781 2.833041 3.866113 18 S 4.707774 3.818092 2.902287 3.269572 4.335515 19 O 4.450431 3.686944 3.312648 3.904063 4.649102 6 7 8 9 10 6 C 0.000000 7 H 2.182808 0.000000 8 H 3.441877 2.491411 0.000000 9 H 2.131477 4.305338 5.010528 0.000000 10 H 1.088237 2.459596 4.306195 2.495009 0.000000 11 C 3.675670 5.301132 4.653482 2.635818 4.573162 12 H 4.608134 6.008292 4.931838 3.717304 5.566332 13 H 4.040073 5.928895 5.605400 2.431032 4.759972 14 C 4.225266 4.578978 2.645000 4.657310 5.311300 15 H 4.930738 5.562055 3.715886 4.936609 6.013687 16 H 4.875649 4.759957 2.434598 5.607375 5.933777 17 O 4.789578 5.966694 4.899038 4.202658 5.696388 18 S 4.932370 5.580065 4.134159 4.950056 5.892517 19 O 4.890026 5.116790 3.827662 5.366002 5.747681 11 12 13 14 15 11 C 0.000000 12 H 1.082557 0.000000 13 H 1.081970 1.801486 0.000000 14 C 2.934339 2.703359 4.012360 0.000000 15 H 2.713794 2.103250 3.739333 1.081790 0.000000 16 H 4.015055 3.730782 5.091883 1.081264 1.802197 17 O 2.399804 2.269215 2.885806 3.044946 2.847370 18 S 3.312438 3.121819 4.055863 2.532442 2.640288 19 O 4.327331 4.360881 5.052493 3.190546 3.675877 16 17 18 19 16 H 0.000000 17 O 3.838952 0.000000 18 S 2.980599 1.423986 0.000000 19 O 3.334222 2.608610 1.416125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869603 0.7800478 0.6690323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8610148547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.867373053609E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=6.94D-05 Max=7.41D-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=5.91D-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=5.81D-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=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098956 -0.000202350 -0.000346594 2 6 -0.000072810 0.000045707 -0.000025860 3 6 -0.000559396 0.000325990 0.000485109 4 6 -0.000841691 0.000377213 0.000550710 5 6 -0.000739956 0.000097376 0.000328620 6 6 -0.000194776 -0.000184148 -0.000183725 7 1 0.000042303 -0.000030424 -0.000062018 8 1 0.000013009 0.000004673 -0.000013603 9 1 -0.000086874 0.000007003 0.000039202 10 1 0.000002282 -0.000035276 -0.000040007 11 6 -0.001759345 0.000887863 0.001410731 12 1 -0.000104146 0.000060470 0.000017993 13 1 -0.000250455 0.000070888 0.000262712 14 6 -0.001369162 0.000656088 0.001672867 15 1 -0.000088515 0.000054461 0.000061048 16 1 -0.000139060 0.000077812 0.000201043 17 8 0.003234741 -0.000406352 -0.001018526 18 16 0.002351414 -0.000952191 -0.002942584 19 8 0.000463479 -0.000854803 -0.000397118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003234741 RMS 0.000856862 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 = 0.008113138 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12648 # 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 -2.552699 -1.173608 -0.224087 2 6 0 -1.475635 -1.395198 0.556527 3 6 0 -0.551040 -0.315606 0.930898 4 6 0 -0.839983 1.037193 0.401475 5 6 0 -2.013306 1.187456 -0.470109 6 6 0 -2.827450 0.152499 -0.758400 7 1 0 -3.245003 -1.972933 -0.487389 8 1 0 -1.251302 -2.387357 0.948138 9 1 0 -2.195662 2.184854 -0.871779 10 1 0 -3.701092 0.265963 -1.397311 11 6 0 -0.042364 2.097051 0.644622 12 1 0 0.818437 2.075379 1.300518 13 1 0 -0.195925 3.066942 0.190586 14 6 0 0.539401 -0.586774 1.684474 15 1 0 1.175122 0.172222 2.119939 16 1 0 0.771308 -1.582087 2.037194 17 8 0 1.875385 1.113914 -0.487364 18 16 0 2.074779 -0.286411 -0.338076 19 8 0 1.794987 -1.408773 -1.153518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348527 0.000000 3 C 2.465116 1.469881 0.000000 4 C 2.865722 2.518853 1.481162 0.000000 5 C 2.434357 2.830755 2.521951 1.469328 0.000000 6 C 1.455863 2.439632 2.873133 2.465364 1.347991 7 H 1.089740 2.134057 3.466368 3.954119 3.391966 8 H 2.130946 1.089983 2.186965 3.492215 3.920633 9 H 3.438931 3.921131 3.493812 2.185445 1.090594 10 H 2.183490 3.395526 3.960001 3.466464 2.134824 11 C 4.213507 3.775954 2.482261 1.348561 2.440205 12 H 4.923910 4.226251 2.780089 2.153246 3.455763 13 H 4.869148 4.656422 3.480776 2.139899 2.696638 14 C 3.680769 2.446668 1.352949 2.487178 3.782384 15 H 4.604602 3.453633 2.152076 2.786026 4.231445 16 H 4.040948 2.697416 2.139268 3.483168 4.659508 17 O 4.990991 4.314474 3.153178 2.858171 3.889424 18 S 4.713137 3.825593 2.916517 3.285529 4.347661 19 O 4.452136 3.690718 3.323198 3.917118 4.659458 6 7 8 9 10 6 C 0.000000 7 H 2.182946 0.000000 8 H 3.442002 2.491451 0.000000 9 H 2.131309 4.305353 5.010891 0.000000 10 H 1.088270 2.459396 4.306124 2.494924 0.000000 11 C 3.675114 5.301237 4.654413 2.635123 4.572599 12 H 4.607506 6.008077 4.931937 3.716941 5.565825 13 H 4.039737 5.929322 5.606878 2.430153 4.759526 14 C 4.224908 4.578224 2.644032 4.657995 5.310964 15 H 4.930092 5.562136 3.716463 4.935914 6.013094 16 H 4.875981 4.759940 2.434225 5.608465 5.934094 17 O 4.807747 5.978878 4.908740 4.227069 5.713503 18 S 4.939754 5.582717 4.138977 4.962727 5.898117 19 O 4.894958 5.115027 3.828114 5.377621 5.750744 11 12 13 14 15 11 C 0.000000 12 H 1.082427 0.000000 13 H 1.081859 1.801132 0.000000 14 C 2.936436 2.704134 4.015227 0.000000 15 H 2.713632 2.102542 3.739195 1.081594 0.000000 16 H 4.017135 3.731216 5.094995 1.081129 1.802086 17 O 2.434278 2.288685 2.926476 3.064975 2.859227 18 S 3.335997 3.137107 4.084184 2.557012 2.657360 19 O 4.347409 4.372100 5.079604 3.210354 3.687722 16 17 18 19 16 H 0.000000 17 O 3.854970 0.000000 18 S 3.003285 1.422306 0.000000 19 O 3.355383 2.610397 1.415248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789594 0.7758139 0.6661990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4511558514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.909077456515E-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=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-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=6.77D-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 0.000113135 -0.000197742 -0.000353265 2 6 -0.000068378 0.000057712 -0.000019958 3 6 -0.000557088 0.000329692 0.000470132 4 6 -0.000833428 0.000358705 0.000535748 5 6 -0.000749868 0.000097006 0.000351351 6 6 -0.000201847 -0.000176208 -0.000163180 7 1 0.000045571 -0.000029935 -0.000063306 8 1 0.000013532 0.000006289 -0.000012211 9 1 -0.000089416 0.000007490 0.000044760 10 1 0.000000133 -0.000033445 -0.000035808 11 6 -0.001597981 0.000782212 0.001252122 12 1 -0.000099237 0.000056413 0.000026921 13 1 -0.000219570 0.000060450 0.000225793 14 6 -0.001239355 0.000660074 0.001479919 15 1 -0.000085670 0.000058038 0.000061090 16 1 -0.000123027 0.000076506 0.000177408 17 8 0.003030914 -0.000394783 -0.000891626 18 16 0.002222859 -0.000936938 -0.002679524 19 8 0.000438720 -0.000781536 -0.000406367 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030914 RMS 0.000793968 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 = 0.007258371 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39230 # 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 -2.551663 -1.175286 -0.226882 2 6 0 -1.476293 -1.394775 0.556288 3 6 0 -0.555217 -0.313058 0.934806 4 6 0 -0.846422 1.040360 0.405760 5 6 0 -2.019474 1.188259 -0.467273 6 6 0 -2.829136 0.151180 -0.759665 7 1 0 -3.240809 -1.976151 -0.493639 8 1 0 -1.250003 -2.386850 0.947037 9 1 0 -2.204331 2.185861 -0.867286 10 1 0 -3.701488 0.262776 -1.400714 11 6 0 -0.055020 2.102737 0.654264 12 1 0 0.811001 2.079483 1.303022 13 1 0 -0.215908 3.075415 0.209066 14 6 0 0.529567 -0.581460 1.695798 15 1 0 1.168247 0.178585 2.124623 16 1 0 0.760838 -1.575275 2.052747 17 8 0 1.893192 1.111457 -0.492400 18 16 0 2.081333 -0.289185 -0.345799 19 8 0 1.797569 -1.413298 -1.156025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465513 1.470296 0.000000 4 C 2.866560 2.519777 1.482036 0.000000 5 C 2.434617 2.831041 2.522663 1.469732 0.000000 6 C 1.456145 2.439650 2.873579 2.465767 1.347805 7 H 1.089710 2.133978 3.466806 3.954914 3.392027 8 H 2.130797 1.090002 2.187120 3.493082 3.920940 9 H 3.439195 3.921423 3.494526 2.185575 1.090593 10 H 2.183575 3.395412 3.960462 3.466898 2.134713 11 C 4.213678 3.776534 2.482935 1.347857 2.439918 12 H 4.923579 4.226085 2.779637 2.152187 3.455404 13 H 4.869729 4.657439 3.481893 2.139554 2.696599 14 C 3.680123 2.446107 1.351999 2.487537 3.782643 15 H 4.604375 3.453799 2.151209 2.784966 4.230713 16 H 4.040961 2.697541 2.138921 3.483877 4.660232 17 O 5.005640 4.328323 3.171887 2.883961 3.913500 18 S 4.718471 3.833119 2.931197 3.302163 4.360530 19 O 4.453737 3.694663 3.334322 3.930687 4.670364 6 7 8 9 10 6 C 0.000000 7 H 2.183068 0.000000 8 H 3.442105 2.491492 0.000000 9 H 2.131171 4.305374 5.011208 0.000000 10 H 1.088299 2.459229 4.306069 2.494850 0.000000 11 C 3.674709 5.301346 4.655115 2.634686 4.572212 12 H 4.606911 6.007772 4.931794 3.716690 5.565354 13 H 4.039623 5.929768 5.608057 2.429747 4.759370 14 C 4.224564 4.577612 2.643283 4.658505 5.310644 15 H 4.929395 5.562190 3.717001 4.935075 6.012437 16 H 4.876292 4.760039 2.434077 5.609365 5.934406 17 O 4.826379 5.990935 4.918314 4.252597 5.731119 18 S 4.947516 5.585062 4.143601 4.976417 5.904111 19 O 4.900111 5.112809 3.828625 5.390040 5.754018 11 12 13 14 15 11 C 0.000000 12 H 1.082321 0.000000 13 H 1.081753 1.800879 0.000000 14 C 2.937932 2.704458 4.017317 0.000000 15 H 2.713060 2.101443 3.738565 1.081421 0.000000 16 H 4.018600 3.731200 5.097265 1.081003 1.801991 17 O 2.468401 2.309059 2.966056 3.084421 2.871342 18 S 3.359378 3.153243 4.111658 2.580993 2.674980 19 O 4.367120 4.384033 5.105498 3.229966 3.700377 16 17 18 19 16 H 0.000000 17 O 3.870211 0.000000 18 S 3.025022 1.420805 0.000000 19 O 3.375984 2.612266 1.414432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712501 0.7715282 0.6632959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0432860924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000504 0.000236 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) = -0.947429548114E-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=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-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=3.26D-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=9.80D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123329 -0.000189916 -0.000351163 2 6 -0.000061306 0.000066007 -0.000017393 3 6 -0.000544186 0.000326772 0.000446996 4 6 -0.000813051 0.000338388 0.000512544 5 6 -0.000749013 0.000095132 0.000365121 6 6 -0.000206911 -0.000165418 -0.000139205 7 1 0.000047741 -0.000028598 -0.000062970 8 1 0.000014056 0.000007494 -0.000011239 9 1 -0.000090499 0.000007450 0.000048820 10 1 -0.000002107 -0.000031296 -0.000031064 11 6 -0.001443233 0.000689905 0.001095315 12 1 -0.000093566 0.000052669 0.000031900 13 1 -0.000191557 0.000051977 0.000191068 14 6 -0.001109130 0.000647320 0.001293440 15 1 -0.000081554 0.000059456 0.000059551 16 1 -0.000106927 0.000073254 0.000153835 17 8 0.002816105 -0.000386553 -0.000773992 18 16 0.002082257 -0.000914130 -0.002398600 19 8 0.000409552 -0.000699912 -0.000412964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816105 RMS 0.000729000 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 = 0.006585331 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.65813 # 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 -2.550479 -1.177025 -0.229907 2 6 0 -1.476911 -1.394250 0.556053 3 6 0 -0.559677 -0.310285 0.938819 4 6 0 -0.853288 1.043593 0.410214 5 6 0 -2.026141 1.189142 -0.464061 6 6 0 -2.831041 0.149802 -0.760830 7 1 0 -3.236132 -1.979595 -0.500404 8 1 0 -1.248523 -2.386216 0.945902 9 1 0 -2.213865 2.187018 -0.862042 10 1 0 -3.702161 0.259507 -1.403923 11 6 0 -0.067484 2.108257 0.663449 12 1 0 0.803038 2.083779 1.305967 13 1 0 -0.235027 3.083305 0.226201 14 6 0 0.519998 -0.575804 1.706598 15 1 0 1.160958 0.185383 2.129576 16 1 0 0.750928 -1.568160 2.067449 17 8 0 1.911247 1.108876 -0.497174 18 16 0 2.088036 -0.292167 -0.353313 19 8 0 1.800195 -1.417699 -1.158802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465857 1.470649 0.000000 4 C 2.867291 2.520566 1.482773 0.000000 5 C 2.434852 2.831290 2.523266 1.470076 0.000000 6 C 1.456387 2.439661 2.873949 2.466113 1.347652 7 H 1.089682 2.133914 3.467185 3.955608 3.392093 8 H 2.130671 1.090019 2.187247 3.493818 3.921208 9 H 3.439431 3.921680 3.495134 2.185686 1.090589 10 H 2.183647 3.395314 3.960847 3.467270 2.134621 11 C 4.213837 3.776979 2.483431 1.347266 2.439751 12 H 4.923192 4.225781 2.779088 2.151226 3.455087 13 H 4.870294 4.658281 3.482769 2.139283 2.696740 14 C 3.679585 2.445660 1.351179 2.487765 3.782806 15 H 4.604137 3.453920 2.150389 2.783867 4.229903 16 H 4.041053 2.697745 2.138630 3.484421 4.660833 17 O 5.020336 4.342182 3.190856 2.910373 3.938345 18 S 4.723772 3.840623 2.946238 3.319431 4.374128 19 O 4.455236 3.698743 3.345949 3.944711 4.681787 6 7 8 9 10 6 C 0.000000 7 H 2.183175 0.000000 8 H 3.442192 2.491531 0.000000 9 H 2.131056 4.305401 5.011488 0.000000 10 H 1.088327 2.459087 4.306027 2.494786 0.000000 11 C 3.674421 5.301455 4.655634 2.634441 4.571956 12 H 4.606348 6.007402 4.931471 3.716534 5.564916 13 H 4.039674 5.930223 5.608994 2.429693 4.759429 14 C 4.224236 4.577117 2.642711 4.658874 5.310341 15 H 4.928668 5.562222 3.717500 4.934141 6.011742 16 H 4.876582 4.760230 2.434109 5.610105 5.934711 17 O 4.845476 6.002847 4.927706 4.279261 5.749259 18 S 4.955676 5.587111 4.147967 4.991144 5.910543 19 O 4.905485 5.110166 3.829163 5.403215 5.757520 11 12 13 14 15 11 C 0.000000 12 H 1.082237 0.000000 13 H 1.081654 1.800701 0.000000 14 C 2.938959 2.704441 4.018796 0.000000 15 H 2.712203 2.100083 3.737588 1.081270 0.000000 16 H 4.019584 3.730848 5.098866 1.080885 1.801915 17 O 2.502236 2.330210 3.004686 3.103278 2.883676 18 S 3.382619 3.170103 4.138390 2.604309 2.693003 19 O 4.386478 4.396561 5.130244 3.249339 3.713747 16 17 18 19 16 H 0.000000 17 O 3.884605 0.000000 18 S 3.045670 1.419462 0.000000 19 O 3.395923 2.614128 1.413678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638495 0.7672006 0.6603232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6379485307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000504 0.000239 0.000367 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) = -0.982463311828E-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=5.11D-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 0.000128973 -0.000179509 -0.000341203 2 6 -0.000051803 0.000071129 -0.000018568 3 6 -0.000522275 0.000318596 0.000416941 4 6 -0.000783084 0.000317341 0.000482828 5 6 -0.000739217 0.000091711 0.000370662 6 6 -0.000210762 -0.000152859 -0.000112941 7 1 0.000048786 -0.000026589 -0.000061145 8 1 0.000014676 0.000008345 -0.000010808 9 1 -0.000090268 0.000006890 0.000051414 10 1 -0.000004403 -0.000028984 -0.000026025 11 6 -0.001300211 0.000611391 0.000947033 12 1 -0.000087542 0.000049381 0.000033754 13 1 -0.000167130 0.000045152 0.000159943 14 6 -0.000984459 0.000622456 0.001119994 15 1 -0.000076625 0.000059169 0.000056946 16 1 -0.000091698 0.000068750 0.000131581 17 8 0.002601207 -0.000380197 -0.000667403 18 16 0.001937684 -0.000885901 -0.002116346 19 8 0.000378151 -0.000616272 -0.000416655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601207 RMS 0.000665095 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 = 0.006083423 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.92396 # 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 -2.549162 -1.178813 -0.233117 2 6 0 -1.477462 -1.393632 0.555784 3 6 0 -0.564368 -0.307306 0.942886 4 6 0 -0.860543 1.046900 0.414796 5 6 0 -2.033303 1.190099 -0.460489 6 6 0 -2.833191 0.148378 -0.761853 7 1 0 -3.231018 -1.983230 -0.507595 8 1 0 -1.246819 -2.385471 0.944669 9 1 0 -2.224254 2.188305 -0.856084 10 1 0 -3.703168 0.256172 -1.406857 11 6 0 -0.079806 2.113671 0.672145 12 1 0 0.794621 2.088309 1.309189 13 1 0 -0.253424 3.090715 0.242007 14 6 0 0.510709 -0.569863 1.716858 15 1 0 1.153323 0.192553 2.134745 16 1 0 0.741612 -1.560819 2.081227 17 8 0 1.929545 1.106136 -0.501690 18 16 0 2.094880 -0.295364 -0.360559 19 8 0 1.802851 -1.421931 -1.161867 --------------------------------------------------------------------- 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 2.867930 2.521242 1.483399 0.000000 5 C 2.435067 2.831508 2.523777 1.470372 0.000000 6 C 1.456595 2.439665 2.874254 2.466411 1.347525 7 H 1.089657 2.133861 3.467512 3.956216 3.392162 8 H 2.130564 1.090033 2.187353 3.494445 3.921445 9 H 3.439642 3.921906 3.495653 2.185783 1.090584 10 H 2.183707 3.395229 3.961169 3.467591 2.134545 11 C 4.213985 3.777321 2.483794 1.346767 2.439671 12 H 4.922771 4.225386 2.778489 2.150358 3.454807 13 H 4.870834 4.658979 3.483455 2.139072 2.697000 14 C 3.679135 2.445303 1.350467 2.487895 3.782896 15 H 4.603890 3.454002 2.149616 2.782766 4.229056 16 H 4.041202 2.698002 2.138387 3.484838 4.661333 17 O 5.035071 4.356006 3.210019 2.937354 3.963951 18 S 4.729043 3.848052 2.961539 3.337270 4.388448 19 O 4.456647 3.702914 3.357990 3.959123 4.693687 6 7 8 9 10 6 C 0.000000 7 H 2.183270 0.000000 8 H 3.442264 2.491569 0.000000 9 H 2.130960 4.305430 5.011739 0.000000 10 H 1.088352 2.458968 4.305996 2.494730 0.000000 11 C 3.674215 5.301559 4.656015 2.634333 4.571795 12 H 4.605819 6.006988 4.931030 3.716451 5.564507 13 H 4.039837 5.930674 5.609740 2.429880 4.759634 14 C 4.223925 4.576715 2.642274 4.659136 5.310055 15 H 4.927933 5.562233 3.717953 4.933164 6.011031 16 H 4.876851 4.760486 2.434271 5.610712 5.935003 17 O 4.865043 6.014618 4.936858 4.307056 5.767948 18 S 4.964255 5.588891 4.152002 5.006902 5.917456 19 O 4.911086 5.107148 3.829672 5.417091 5.761275 11 12 13 14 15 11 C 0.000000 12 H 1.082169 0.000000 13 H 1.081562 1.800581 0.000000 14 C 2.939641 2.704196 4.019815 0.000000 15 H 2.711180 2.098594 3.736406 1.081139 0.000000 16 H 4.020214 3.730280 5.099960 1.080775 1.801856 17 O 2.535844 2.352020 3.042531 3.121542 2.896194 18 S 3.405757 3.187574 4.164510 2.626901 2.711297 19 O 4.405505 4.409583 5.153940 3.268441 3.727746 16 17 18 19 16 H 0.000000 17 O 3.898114 0.000000 18 S 3.065132 1.418257 0.000000 19 O 3.415140 2.615914 1.412986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567738 0.7628411 0.6572815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2356552245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000504 0.000243 0.000353 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) = -0.101432663677E-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=1.98D-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= 35 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 0.000129965 -0.000167166 -0.000324707 2 6 -0.000040171 0.000073631 -0.000023348 3 6 -0.000493311 0.000306474 0.000381521 4 6 -0.000746017 0.000296271 0.000448292 5 6 -0.000722151 0.000086903 0.000368898 6 6 -0.000214073 -0.000139439 -0.000085370 7 1 0.000048752 -0.000024108 -0.000058077 8 1 0.000015450 0.000008908 -0.000010954 9 1 -0.000088885 0.000005875 0.000052650 10 1 -0.000006733 -0.000026627 -0.000020883 11 6 -0.001171038 0.000545321 0.000811423 12 1 -0.000081487 0.000046530 0.000033368 13 1 -0.000146326 0.000039605 0.000133005 14 6 -0.000868805 0.000589897 0.000962882 15 1 -0.000071311 0.000057644 0.000053661 16 1 -0.000077868 0.000063614 0.000111363 17 8 0.002393355 -0.000374471 -0.000571860 18 16 0.001794349 -0.000853671 -0.001844899 19 8 0.000346305 -0.000535192 -0.000416965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393355 RMS 0.000604247 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 = 0.005751069 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.18979 # 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 -2.547739 -1.180634 -0.236462 2 6 0 -1.477912 -1.392932 0.555434 3 6 0 -0.569232 -0.304141 0.946945 4 6 0 -0.868145 1.050280 0.419455 5 6 0 -2.040948 1.191119 -0.456585 6 6 0 -2.835617 0.146923 -0.762686 7 1 0 -3.225535 -1.987018 -0.515104 8 1 0 -1.244834 -2.384634 0.943256 9 1 0 -2.235469 2.189699 -0.849473 10 1 0 -3.704567 0.252788 -1.409430 11 6 0 -0.092030 2.119030 0.680334 12 1 0 0.785810 2.093107 1.312552 13 1 0 -0.271248 3.097740 0.256543 14 6 0 0.501707 -0.563685 1.726569 15 1 0 1.145399 0.200045 2.140082 16 1 0 0.732904 -1.553312 2.094049 17 8 0 1.948080 1.103212 -0.505944 18 16 0 2.101855 -0.298778 -0.367487 19 8 0 1.805525 -1.425960 -1.165230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466410 1.471205 0.000000 4 C 2.868490 2.521823 1.483931 0.000000 5 C 2.435263 2.831699 2.524212 1.470629 0.000000 6 C 1.456775 2.439664 2.874507 2.466668 1.347420 7 H 1.089635 2.133817 3.467795 3.956749 3.392230 8 H 2.130471 1.090047 2.187441 3.494981 3.921653 9 H 3.439831 3.922104 3.496098 2.185870 1.090578 10 H 2.183760 3.395156 3.961439 3.467867 2.134481 11 C 4.214120 3.777585 2.484062 1.346343 2.439649 12 H 4.922334 4.224942 2.777878 2.149576 3.454560 13 H 4.871340 4.659561 3.483998 2.138906 2.697331 14 C 3.678754 2.445015 1.349847 2.487956 3.782935 15 H 4.603640 3.454048 2.148893 2.781694 4.228205 16 H 4.041384 2.698289 2.138185 3.485156 4.661748 17 O 5.049847 4.369746 3.229302 2.964842 3.990302 18 S 4.734296 3.855346 2.976990 3.355613 4.403471 19 O 4.457993 3.707120 3.370346 3.973853 4.706022 6 7 8 9 10 6 C 0.000000 7 H 2.183355 0.000000 8 H 3.442326 2.491603 0.000000 9 H 2.130878 4.305461 5.011961 0.000000 10 H 1.088375 2.458866 4.305974 2.494679 0.000000 11 C 3.674069 5.301656 4.656294 2.634319 4.571696 12 H 4.605320 6.006549 4.930523 3.716424 5.564121 13 H 4.040066 5.931105 5.610336 2.430222 4.759927 14 C 4.223634 4.576385 2.641939 4.659318 5.309789 15 H 4.927207 5.562223 3.718356 4.932184 6.010324 16 H 4.877097 4.760779 2.434517 5.611211 5.935277 17 O 4.885095 6.026267 4.945700 4.335960 5.787221 18 S 4.973275 5.590441 4.155620 5.023665 5.924898 19 O 4.916930 5.103824 3.830073 5.431605 5.765323 11 12 13 14 15 11 C 0.000000 12 H 1.082115 0.000000 13 H 1.081476 1.800503 0.000000 14 C 2.940083 2.703824 4.020505 0.000000 15 H 2.710092 2.097092 3.735136 1.081026 0.000000 16 H 4.020597 3.729599 5.100689 1.080674 1.801813 17 O 2.569277 2.374381 3.079763 3.139212 2.908859 18 S 3.428827 3.205560 4.190151 2.648720 2.729750 19 O 4.424226 4.423014 5.176706 3.287242 3.742292 16 17 18 19 16 H 0.000000 17 O 3.910720 0.000000 18 S 3.083349 1.417178 0.000000 19 O 3.433603 2.617574 1.412355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500392 0.7584595 0.6541720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8369205179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.104323148482E-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=1.99D-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=5.98D-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 0.000126670 -0.000153532 -0.000303296 2 6 -0.000026938 0.000074021 -0.000031136 3 6 -0.000459353 0.000291617 0.000342517 4 6 -0.000704199 0.000275613 0.000410578 5 6 -0.000699341 0.000081043 0.000360988 6 6 -0.000217269 -0.000125915 -0.000057415 7 1 0.000047735 -0.000021353 -0.000054068 8 1 0.000016381 0.000009255 -0.000011626 9 1 -0.000086536 0.000004511 0.000052712 10 1 -0.000009092 -0.000024316 -0.000015772 11 6 -0.001055910 0.000489610 0.000690524 12 1 -0.000075607 0.000044002 0.000031534 13 1 -0.000128819 0.000035008 0.000110272 14 6 -0.000763880 0.000553340 0.000823173 15 1 -0.000065939 0.000055297 0.000049985 16 1 -0.000065651 0.000058339 0.000093478 17 8 0.002196875 -0.000368444 -0.000486503 18 16 0.001655508 -0.000818359 -0.001592454 19 8 0.000315365 -0.000459737 -0.000413490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196875 RMS 0.000547608 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 = 0.005580079 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.45562 # 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 -2.546240 -1.182472 -0.239887 2 6 0 -1.478228 -1.392162 0.554955 3 6 0 -0.574209 -0.300812 0.950929 4 6 0 -0.876049 1.053730 0.424136 5 6 0 -2.049059 1.192192 -0.452381 6 6 0 -2.838349 0.145451 -0.763281 7 1 0 -3.219760 -1.990917 -0.522809 8 1 0 -1.242507 -2.383723 0.941571 9 1 0 -2.247470 2.191169 -0.842280 10 1 0 -3.706426 0.249373 -1.411549 11 6 0 -0.104195 2.124374 0.688012 12 1 0 0.776656 2.098197 1.315942 13 1 0 -0.288638 3.104466 0.269895 14 6 0 0.493000 -0.557308 1.735724 15 1 0 1.137235 0.207816 2.145546 16 1 0 0.724804 -1.545683 2.105906 17 8 0 1.966844 1.100091 -0.509926 18 16 0 2.108951 -0.302408 -0.374061 19 8 0 1.808210 -1.429766 -1.168891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347736 0.000000 3 C 2.466632 1.471425 0.000000 4 C 2.868983 2.522325 1.484386 0.000000 5 C 2.435441 2.831865 2.524583 1.470853 0.000000 6 C 1.456932 2.439658 2.874717 2.466891 1.347332 7 H 1.089614 2.133780 3.468040 3.957217 3.392298 8 H 2.130391 1.090059 2.187516 3.495442 3.921835 9 H 3.440000 3.922278 3.496480 2.185949 1.090571 10 H 2.183805 3.395091 3.961665 3.468107 2.134426 11 C 4.214239 3.777790 2.484263 1.345982 2.439664 12 H 4.921893 4.224478 2.777286 2.148875 3.454343 13 H 4.871805 4.660048 3.484433 2.138775 2.697695 14 C 3.678430 2.444777 1.349307 2.487971 3.782938 15 H 4.603388 3.454064 2.148221 2.780672 4.227374 16 H 4.041584 2.698587 2.138016 3.485402 4.662093 17 O 5.064676 4.383356 3.248627 2.992768 4.017371 18 S 4.739548 3.862445 2.992482 3.374382 4.419164 19 O 4.459309 3.711297 3.382912 3.988826 4.718747 6 7 8 9 10 6 C 0.000000 7 H 2.183431 0.000000 8 H 3.442376 2.491633 0.000000 9 H 2.130807 4.305492 5.012156 0.000000 10 H 1.088397 2.458781 4.305957 2.494633 0.000000 11 C 3.673961 5.301741 4.656499 2.634366 4.571636 12 H 4.604851 6.006098 4.929988 3.716438 5.563757 13 H 4.040327 5.931508 5.610813 2.430651 4.760261 14 C 4.223362 4.576111 2.641677 4.659443 5.309543 15 H 4.926503 5.562190 3.718710 4.931230 6.009635 16 H 4.877318 4.761089 2.434810 5.611620 5.935530 17 O 4.905650 6.037828 4.954164 4.365931 5.807120 18 S 4.982755 5.591811 4.158729 5.041385 5.932913 19 O 4.923041 5.100274 3.830269 5.446686 5.769714 11 12 13 14 15 11 C 0.000000 12 H 1.082072 0.000000 13 H 1.081398 1.800457 0.000000 14 C 2.940367 2.703402 4.020970 0.000000 15 H 2.709012 2.095662 3.733867 1.080929 0.000000 16 H 4.020818 3.728886 5.101165 1.080580 1.801785 17 O 2.602577 2.397197 3.116542 3.156284 2.921632 18 S 3.451851 3.223976 4.215435 2.669731 2.748267 19 O 4.442667 4.436781 5.198666 3.305715 3.757309 16 17 18 19 16 H 0.000000 17 O 3.922417 0.000000 18 S 3.100295 1.416212 0.000000 19 O 3.451304 2.619080 1.411785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436623 0.7540650 0.6509965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4422749930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000507 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) = -0.106941979217E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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 0.000119730 -0.000139219 -0.000278669 2 6 -0.000012730 0.000072805 -0.000041038 3 6 -0.000422478 0.000275006 0.000301776 4 6 -0.000659685 0.000255649 0.000371315 5 6 -0.000672214 0.000074532 0.000348257 6 6 -0.000220511 -0.000112898 -0.000029937 7 1 0.000045893 -0.000018508 -0.000049467 8 1 0.000017416 0.000009473 -0.000012720 9 1 -0.000083414 0.000002931 0.000051805 10 1 -0.000011425 -0.000022124 -0.000010832 11 6 -0.000953899 0.000442144 0.000584741 12 1 -0.000070029 0.000041679 0.000028877 13 1 -0.000114121 0.000031102 0.000091423 14 6 -0.000670128 0.000515525 0.000700500 15 1 -0.000060730 0.000052456 0.000046116 16 1 -0.000055069 0.000053254 0.000077970 17 8 0.002013998 -0.000361592 -0.000410219 18 16 0.001523117 -0.000780669 -0.001363854 19 8 0.000286279 -0.000391547 -0.000406045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013998 RMS 0.000495717 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 = 0.005559997 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.72145 # 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 -2.544702 -1.184311 -0.243337 2 6 0 -1.478376 -1.391332 0.554295 3 6 0 -0.579242 -0.297338 0.954772 4 6 0 -0.884209 1.057244 0.428785 5 6 0 -2.057613 1.193303 -0.447914 6 6 0 -2.841422 0.143974 -0.763592 7 1 0 -3.213778 -1.994889 -0.530592 8 1 0 -1.239776 -2.382757 0.939523 9 1 0 -2.260204 2.192687 -0.834586 10 1 0 -3.708810 0.245943 -1.413126 11 6 0 -0.116331 2.129731 0.695183 12 1 0 0.767202 2.103589 1.319275 13 1 0 -0.305715 3.110962 0.282161 14 6 0 0.484589 -0.550761 1.744324 15 1 0 1.128872 0.215834 2.151091 16 1 0 0.717301 -1.537962 2.116813 17 8 0 1.985829 1.096765 -0.513616 18 16 0 2.116151 -0.306248 -0.380256 19 8 0 1.810899 -1.433336 -1.172839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466824 1.471614 0.000000 4 C 2.869417 2.522759 1.484776 0.000000 5 C 2.435602 2.832009 2.524900 1.471050 0.000000 6 C 1.457069 2.439649 2.874890 2.467085 1.347257 7 H 1.089594 2.133749 3.468252 3.957628 3.392363 8 H 2.130320 1.090071 2.187581 3.495839 3.921994 9 H 3.440150 3.922428 3.496807 2.186023 1.090563 10 H 2.183845 3.395033 3.961855 3.468316 2.134380 11 C 4.214343 3.777949 2.484419 1.345672 2.439702 12 H 4.921459 4.224013 2.776729 2.148248 3.454151 13 H 4.872225 4.660454 3.484785 2.138670 2.698068 14 C 3.678150 2.444578 1.348834 2.487958 3.782917 15 H 4.603134 3.454053 2.147599 2.779714 4.226578 16 H 4.041787 2.698881 2.137875 3.485595 4.662379 17 O 5.079573 4.396791 3.267916 3.021060 4.045128 18 S 4.744818 3.869292 3.007910 3.393497 4.435486 19 O 4.460633 3.715385 3.395584 4.003973 4.731821 6 7 8 9 10 6 C 0.000000 7 H 2.183501 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130746 4.305521 5.012327 0.000000 10 H 1.088418 2.458709 4.305943 2.494591 0.000000 11 C 3.673878 5.301811 4.656649 2.634454 4.571601 12 H 4.604411 6.005643 4.929450 3.716483 5.563412 13 H 4.040597 5.931873 5.611198 2.431127 4.760608 14 C 4.223109 4.575880 2.641467 4.659525 5.309315 15 H 4.925828 5.562134 3.719014 4.930320 6.008970 16 H 4.877515 4.761399 2.435127 5.611955 5.935760 17 O 4.926728 6.049341 4.962178 4.396915 5.827686 18 S 4.992713 5.593055 4.161244 5.059998 5.941541 19 O 4.929450 5.096588 3.830156 5.462264 5.774504 11 12 13 14 15 11 C 0.000000 12 H 1.082037 0.000000 13 H 1.081326 1.800433 0.000000 14 C 2.940551 2.702982 4.021283 0.000000 15 H 2.707989 2.094360 3.732654 1.080846 0.000000 16 H 4.020939 3.728197 5.101471 1.080495 1.801768 17 O 2.635772 2.420380 3.153002 3.172752 2.934464 18 S 3.474844 3.242744 4.240467 2.689911 2.766769 19 O 4.460848 4.450817 5.219935 3.323834 3.772722 16 17 18 19 16 H 0.000000 17 O 3.933206 0.000000 18 S 3.115968 1.415350 0.000000 19 O 3.468243 2.620417 1.411273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376590 0.7496662 0.6477576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0522629764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.109314087910E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=2.00D-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=2.16D-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 0.000110016 -0.000124769 -0.000252467 2 6 0.000001666 0.000070451 -0.000052001 3 6 -0.000384509 0.000257494 0.000261008 4 6 -0.000614201 0.000236541 0.000331971 5 6 -0.000642057 0.000067778 0.000332129 6 6 -0.000223675 -0.000100834 -0.000003771 7 1 0.000043412 -0.000015716 -0.000044592 8 1 0.000018475 0.000009640 -0.000014095 9 1 -0.000079720 0.000001263 0.000050178 10 1 -0.000013668 -0.000020101 -0.000006168 11 6 -0.000863547 0.000401060 0.000493337 12 1 -0.000064793 0.000039461 0.000025822 13 1 -0.000101728 0.000027702 0.000075962 14 6 -0.000587220 0.000478231 0.000593707 15 1 -0.000055820 0.000049351 0.000042185 16 1 -0.000046013 0.000048544 0.000064693 17 8 0.001845459 -0.000353685 -0.000341948 18 16 0.001398331 -0.000741093 -0.001161150 19 8 0.000259591 -0.000331319 -0.000394800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845459 RMS 0.000448686 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 = 0.005670713 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 3.98728 # 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 -2.543162 -1.186136 -0.246763 2 6 0 -1.478328 -1.390451 0.553411 3 6 0 -0.584278 -0.293740 0.958412 4 6 0 -0.892582 1.060814 0.433349 5 6 0 -2.066583 1.194440 -0.443220 6 6 0 -2.844866 0.142502 -0.763576 7 1 0 -3.207672 -1.998898 -0.538344 8 1 0 -1.236587 -2.381752 0.937027 9 1 0 -2.273611 2.194224 -0.826471 10 1 0 -3.711780 0.242512 -1.414079 11 6 0 -0.128458 2.135120 0.701856 12 1 0 0.757487 2.109279 1.322482 13 1 0 -0.322576 3.117282 0.293443 14 6 0 0.476477 -0.544068 1.752368 15 1 0 1.120346 0.224075 2.156678 16 1 0 0.710379 -1.530169 2.126795 17 8 0 2.005025 1.093231 -0.516992 18 16 0 2.123442 -0.310289 -0.386063 19 8 0 1.813591 -1.436667 -1.177054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466991 1.471777 0.000000 4 C 2.869800 2.523136 1.485112 0.000000 5 C 2.435748 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439636 2.875032 2.467253 1.347192 7 H 1.089576 2.133722 3.468435 3.957988 3.392425 8 H 2.130257 1.090082 2.187638 3.496183 3.922133 9 H 3.440284 3.922556 3.497087 2.186094 1.090555 10 H 2.183880 3.394981 3.962013 3.468499 2.134340 11 C 4.214429 3.778073 2.484543 1.345405 2.439755 12 H 4.921034 4.223559 2.776217 2.147689 3.453984 13 H 4.872600 4.660795 3.485074 2.138584 2.698435 14 C 3.677906 2.444407 1.348418 2.487927 3.782879 15 H 4.602880 3.454021 2.147025 2.778826 4.225824 16 H 4.041987 2.699166 2.137758 3.485747 4.662616 17 O 5.094560 4.410010 3.287095 3.049643 4.073533 18 S 4.750127 3.875837 3.023183 3.412882 4.452391 19 O 4.462006 3.719325 3.408265 4.019226 4.745206 6 7 8 9 10 6 C 0.000000 7 H 2.183564 0.000000 8 H 3.442451 2.491681 0.000000 9 H 2.130693 4.305550 5.012475 0.000000 10 H 1.088437 2.458650 4.305931 2.494552 0.000000 11 C 3.673811 5.301864 4.656757 2.634570 4.571580 12 H 4.603998 6.005189 4.928922 3.716554 5.563087 13 H 4.040861 5.932197 5.611506 2.431621 4.760949 14 C 4.222875 4.575680 2.641297 4.659575 5.309105 15 H 4.925184 5.562058 3.719276 4.929463 6.008334 16 H 4.877688 4.761701 2.435450 5.612226 5.935964 17 O 4.948346 6.060852 4.969681 4.428847 5.848961 18 S 5.003161 5.594227 4.163090 5.079432 5.950817 19 O 4.936189 5.092851 3.829635 5.478275 5.779753 11 12 13 14 15 11 C 0.000000 12 H 1.082009 0.000000 13 H 1.081261 1.800424 0.000000 14 C 2.940675 2.702595 4.021496 0.000000 15 H 2.707048 2.093213 3.731530 1.080776 0.000000 16 H 4.021000 3.727562 5.101664 1.080416 1.801759 17 O 2.668871 2.443843 3.189249 3.188606 2.947304 18 S 3.497806 3.261789 4.265323 2.709250 2.785189 19 O 4.478786 4.465061 5.240613 3.341575 3.788459 16 17 18 19 16 H 0.000000 17 O 3.943088 0.000000 18 S 3.130384 1.414580 0.000000 19 O 3.484427 2.621586 1.410816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320439 0.7452711 0.6444584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6674310930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000041 -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) = -0.111463707843E-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=6.68D-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 0.000098484 -0.000110632 -0.000226097 2 6 0.000015473 0.000067381 -0.000063020 3 6 -0.000346953 0.000239723 0.000221675 4 6 -0.000569098 0.000218412 0.000293792 5 6 -0.000610054 0.000061126 0.000313992 6 6 -0.000226453 -0.000090009 0.000020358 7 1 0.000040490 -0.000013079 -0.000039720 8 1 0.000019444 0.000009832 -0.000015592 9 1 -0.000075649 -0.000000385 0.000048076 10 1 -0.000015730 -0.000018279 -0.000001873 11 6 -0.000783213 0.000364890 0.000414880 12 1 -0.000059888 0.000037279 0.000022612 13 1 -0.000091173 0.000024681 0.000063334 14 6 -0.000514369 0.000442448 0.000501243 15 1 -0.000051269 0.000046125 0.000038284 16 1 -0.000038327 0.000044283 0.000053419 17 8 0.001690955 -0.000344703 -0.000280833 18 16 0.001281783 -0.000700164 -0.000984367 19 8 0.000235546 -0.000278927 -0.000380164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690955 RMS 0.000406351 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 = 0.005890431 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.25311 # 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 -2.541654 -1.187934 -0.250120 2 6 0 -1.478064 -1.389527 0.552267 3 6 0 -0.589274 -0.290037 0.961796 4 6 0 -0.901127 1.064429 0.437782 5 6 0 -2.075942 1.195593 -0.438331 6 6 0 -2.848707 0.141043 -0.763197 7 1 0 -3.201519 -2.002912 -0.545974 8 1 0 -1.232897 -2.380720 0.934014 9 1 0 -2.287636 2.195757 -0.818001 10 1 0 -3.715386 0.239094 -1.414341 11 6 0 -0.140586 2.140548 0.708041 12 1 0 0.747555 2.115251 1.325503 13 1 0 -0.339290 3.123467 0.303835 14 6 0 0.468662 -0.537248 1.759860 15 1 0 1.111688 0.232519 2.162262 16 1 0 0.704019 -1.522315 2.135882 17 8 0 2.024417 1.089496 -0.520027 18 16 0 2.130808 -0.314516 -0.391478 19 8 0 1.816285 -1.439762 -1.181510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471918 0.000000 4 C 2.870136 2.523463 1.485403 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439621 2.875147 2.467399 1.347137 7 H 1.089560 2.133699 3.468593 3.958303 3.392484 8 H 2.130201 1.090092 2.187689 3.496480 3.922253 9 H 3.440404 3.922665 3.497325 2.186161 1.090546 10 H 2.183911 3.394932 3.962144 3.468659 2.134306 11 C 4.214498 3.778167 2.484644 1.345174 2.439818 12 H 4.920622 4.223120 2.775752 2.147191 3.453841 13 H 4.872931 4.661077 3.485314 2.138513 2.698790 14 C 3.677691 2.444259 1.348052 2.487887 3.782828 15 H 4.602628 3.453973 2.146497 2.778008 4.225113 16 H 4.042179 2.699436 2.137661 3.485870 4.662809 17 O 5.109652 4.422979 3.306099 3.078447 4.102545 18 S 4.755496 3.882043 3.038222 3.432462 4.469829 19 O 4.463467 3.723069 3.420869 4.034527 4.758870 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442478 2.491701 0.000000 9 H 2.130646 4.305578 5.012601 0.000000 10 H 1.088456 2.458600 4.305920 2.494518 0.000000 11 C 3.673756 5.301899 4.656831 2.634706 4.571568 12 H 4.603615 6.004738 4.928409 3.716649 5.562783 13 H 4.041112 5.932478 5.611750 2.432121 4.761277 14 C 4.222656 4.575507 2.641158 4.659598 5.308909 15 H 4.924571 5.561964 3.719501 4.928658 6.007726 16 H 4.877836 4.761990 2.435773 5.612440 5.936143 17 O 4.970516 6.072402 4.976618 4.461659 5.870973 18 S 5.014108 5.595378 4.164210 5.099611 5.960765 19 O 4.943286 5.089145 3.828623 5.494661 5.785512 11 12 13 14 15 11 C 0.000000 12 H 1.081986 0.000000 13 H 1.081201 1.800428 0.000000 14 C 2.940764 2.702257 4.021645 0.000000 15 H 2.706201 2.092233 3.730505 1.080717 0.000000 16 H 4.021027 3.726996 5.101783 1.080345 1.801758 17 O 2.701869 2.467495 3.225353 3.203834 2.960094 18 S 3.520726 3.281034 4.290055 2.727745 2.803469 19 O 4.496483 4.479444 5.260781 3.358910 3.804443 16 17 18 19 16 H 0.000000 17 O 3.952070 0.000000 18 S 3.143574 1.413893 0.000000 19 O 3.499863 2.622599 1.410409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268295 0.7408870 0.6411028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2883118622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000517 0.000267 0.000277 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) = -0.113413509177E-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=4.98D-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 0.000086057 -0.000097148 -0.000200647 2 6 0.000027987 0.000063950 -0.000073264 3 6 -0.000310965 0.000222176 0.000184888 4 6 -0.000525385 0.000201304 0.000257735 5 6 -0.000577233 0.000054816 0.000295081 6 6 -0.000228447 -0.000080534 0.000041877 7 1 0.000037319 -0.000010656 -0.000035053 8 1 0.000020224 0.000010105 -0.000017070 9 1 -0.000071373 -0.000001946 0.000045721 10 1 -0.000017525 -0.000016671 0.000001988 11 6 -0.000711281 0.000332545 0.000347603 12 1 -0.000055281 0.000035098 0.000019380 13 1 -0.000082063 0.000021951 0.000053005 14 6 -0.000450571 0.000408612 0.000421457 15 1 -0.000047093 0.000042861 0.000034474 16 1 -0.000031832 0.000040472 0.000043887 17 8 0.001549551 -0.000334765 -0.000226201 18 16 0.001173752 -0.000658380 -0.000832101 19 8 0.000214156 -0.000233792 -0.000362759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549551 RMS 0.000368378 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 = 0.006210993 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.51893 # 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 -2.540209 -1.189695 -0.253378 2 6 0 -1.477571 -1.388567 0.550835 3 6 0 -0.594194 -0.286245 0.964885 4 6 0 -0.909809 1.068081 0.442049 5 6 0 -2.085667 1.196752 -0.433272 6 6 0 -2.852962 0.139603 -0.762431 7 1 0 -3.195384 -2.006906 -0.553411 8 1 0 -1.228684 -2.379668 0.930435 9 1 0 -2.302226 2.197266 -0.809230 10 1 0 -3.719666 0.235697 -1.413863 11 6 0 -0.152710 2.146014 0.713742 12 1 0 0.737456 2.121478 1.328279 13 1 0 -0.355903 3.129542 0.313414 14 6 0 0.461141 -0.530318 1.766801 15 1 0 1.102930 0.241143 2.167801 16 1 0 0.698202 -1.514414 2.144107 17 8 0 2.043988 1.085565 -0.522692 18 16 0 2.138235 -0.318912 -0.396510 19 8 0 1.818984 -1.442628 -1.186177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467258 1.472041 0.000000 4 C 2.870431 2.523748 1.485654 0.000000 5 C 2.436001 2.832335 2.525592 1.471525 0.000000 6 C 1.457389 2.439605 2.875239 2.467526 1.347090 7 H 1.089544 2.133679 3.468730 3.958578 3.392540 8 H 2.130152 1.090102 2.187735 3.496738 3.922358 9 H 3.440511 3.922758 3.497526 2.186226 1.090537 10 H 2.183939 3.394888 3.962252 3.468799 2.134277 11 C 4.214550 3.778234 2.484727 1.344974 2.439889 12 H 4.920223 4.222698 2.775334 2.146749 3.453723 13 H 4.873218 4.661310 3.485513 2.138453 2.699130 14 C 3.677500 2.444130 1.347729 2.487841 3.782767 15 H 4.602377 3.453914 2.146014 2.777258 4.224443 16 H 4.042361 2.699693 2.137580 3.485969 4.662963 17 O 5.124861 4.435670 3.324868 3.107402 4.132119 18 S 4.760945 3.887889 3.052971 3.452174 4.487754 19 O 4.465049 3.726582 3.433325 4.049826 4.772787 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442499 2.491718 0.000000 9 H 2.130605 4.305605 5.012709 0.000000 10 H 1.088473 2.458560 4.305910 2.494488 0.000000 11 C 3.673708 5.301913 4.656874 2.634860 4.571563 12 H 4.603259 6.004293 4.927911 3.716766 5.562503 13 H 4.041346 5.932717 5.611939 2.432620 4.761588 14 C 4.222451 4.575355 2.641045 4.659598 5.308724 15 H 4.923987 5.561854 3.719698 4.927902 6.007144 16 H 4.877961 4.762265 2.436094 5.612605 5.936295 17 O 4.993239 6.084023 4.982951 4.495281 5.893739 18 S 5.025553 5.596556 4.164570 5.120467 5.971399 19 O 4.950767 5.085538 3.827058 5.511378 5.791827 11 12 13 14 15 11 C 0.000000 12 H 1.081968 0.000000 13 H 1.081146 1.800438 0.000000 14 C 2.940833 2.701975 4.021750 0.000000 15 H 2.705449 2.091418 3.729584 1.080669 0.000000 16 H 4.021036 3.726503 5.101853 1.080279 1.801762 17 O 2.734739 2.491231 3.261348 3.218425 2.972774 18 S 3.543579 3.300391 4.314690 2.745406 2.821561 19 O 4.513936 4.493890 5.280497 3.375816 3.820600 16 17 18 19 16 H 0.000000 17 O 3.960157 0.000000 18 S 3.155575 1.413280 0.000000 19 O 3.514556 2.623471 1.410047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220258 0.7365200 0.6376953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9154063864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000521 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) = -0.115184129255E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000073523 -0.000084538 -0.000176867 2 6 0.000038667 0.000060418 -0.000082150 3 6 -0.000277321 0.000205192 0.000151384 4 6 -0.000483728 0.000185221 0.000224423 5 6 -0.000544422 0.000048987 0.000276349 6 6 -0.000229310 -0.000072384 0.000060471 7 1 0.000034069 -0.000008469 -0.000030735 8 1 0.000020736 0.000010490 -0.000018418 9 1 -0.000067032 -0.000003382 0.000043301 10 1 -0.000018974 -0.000015275 0.000005377 11 6 -0.000646316 0.000303232 0.000289730 12 1 -0.000050919 0.000032904 0.000016162 13 1 -0.000074077 0.000019456 0.000044495 14 6 -0.000394787 0.000376824 0.000352770 15 1 -0.000043275 0.000039607 0.000030800 16 1 -0.000026360 0.000037072 0.000035842 17 8 0.001419980 -0.000324029 -0.000177518 18 16 0.001074261 -0.000616240 -0.000702093 19 8 0.000195286 -0.000195085 -0.000343322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419980 RMS 0.000334352 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 = 0.006623974 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 4.78476 # 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 -2.538852 -1.191412 -0.256513 2 6 0 -1.476848 -1.387572 0.549102 3 6 0 -0.599014 -0.282382 0.967650 4 6 0 -0.918597 1.071758 0.446124 5 6 0 -2.095736 1.197910 -0.428057 6 6 0 -2.857642 0.138186 -0.761262 7 1 0 -3.189322 -2.010858 -0.560609 8 1 0 -1.223942 -2.378599 0.926262 9 1 0 -2.317339 2.198740 -0.800188 10 1 0 -3.724640 0.232327 -1.412615 11 6 0 -0.164819 2.151511 0.718957 12 1 0 0.727248 2.127925 1.330742 13 1 0 -0.372437 3.135522 0.322239 14 6 0 0.453912 -0.523296 1.773198 15 1 0 1.094103 0.249925 2.173253 16 1 0 0.692904 -1.506475 2.151502 17 8 0 2.063712 1.081450 -0.524961 18 16 0 2.145713 -0.323458 -0.401171 19 8 0 1.821693 -1.445273 -1.191025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472148 0.000000 4 C 2.870691 2.523995 1.485873 0.000000 5 C 2.436111 2.832416 2.525755 1.471653 0.000000 6 C 1.457473 2.439587 2.875311 2.467636 1.347049 7 H 1.089530 2.133661 3.468847 3.958816 3.392593 8 H 2.130108 1.090112 2.187778 3.496960 3.922450 9 H 3.440608 3.922837 3.497693 2.186289 1.090528 10 H 2.183964 3.394846 3.962338 3.468923 2.134252 11 C 4.214583 3.778277 2.484795 1.344800 2.439967 12 H 4.919837 4.222289 2.774957 2.146357 3.453628 13 H 4.873466 4.661499 3.485679 2.138401 2.699453 14 C 3.677329 2.444017 1.347443 2.487792 3.782695 15 H 4.602128 3.453846 2.145571 2.776572 4.223809 16 H 4.042531 2.699935 2.137513 3.486049 4.663082 17 O 5.140191 4.448060 3.343356 3.136442 4.162207 18 S 4.766490 3.893367 3.067390 3.471964 4.506127 19 O 4.466779 3.729845 3.445579 4.065082 4.786940 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442516 2.491734 0.000000 9 H 2.130569 4.305632 5.012801 0.000000 10 H 1.088490 2.458528 4.305900 2.494462 0.000000 11 C 3.673666 5.301907 4.656888 2.635029 4.571564 12 H 4.602932 6.003854 4.927424 3.716906 5.562249 13 H 4.041564 5.932915 5.612079 2.433115 4.761882 14 C 4.222255 4.575221 2.640955 4.659574 5.308547 15 H 4.923429 5.561733 3.719873 4.927187 6.006584 16 H 4.878061 4.762523 2.436414 5.612723 5.936418 17 O 5.016504 6.095736 4.988652 4.529646 5.917260 18 S 5.037494 5.597798 4.164163 5.141939 5.982722 19 O 4.958651 5.082085 3.824904 5.528397 5.798729 11 12 13 14 15 11 C 0.000000 12 H 1.081952 0.000000 13 H 1.081096 1.800454 0.000000 14 C 2.940891 2.701750 4.021826 0.000000 15 H 2.704790 2.090764 3.728761 1.080629 0.000000 16 H 4.021036 3.726083 5.101890 1.080218 1.801769 17 O 2.767438 2.514931 3.297238 3.232367 2.985286 18 S 3.566331 3.319766 4.339233 2.762246 2.839420 19 O 4.531127 4.508311 5.299797 3.392268 3.836854 16 17 18 19 16 H 0.000000 17 O 3.967357 0.000000 18 S 3.166436 1.412733 0.000000 19 O 3.528512 2.624222 1.409726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176402 0.7321752 0.6342406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5491685574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000524 0.000276 0.000248 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) = -0.116793979561E-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=1.82D-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 0.000061465 -0.000072898 -0.000155201 2 6 0.000047207 0.000056961 -0.000089345 3 6 -0.000246497 0.000188951 0.000121535 4 6 -0.000444505 0.000170121 0.000194165 5 6 -0.000512246 0.000043696 0.000258471 6 6 -0.000228803 -0.000065453 0.000076043 7 1 0.000030871 -0.000006514 -0.000026835 8 1 0.000020932 0.000010998 -0.000019567 9 1 -0.000062732 -0.000004692 0.000040954 10 1 -0.000020033 -0.000014078 0.000008291 11 6 -0.000587083 0.000276375 0.000239593 12 1 -0.000046766 0.000030695 0.000012975 13 1 -0.000066968 0.000017156 0.000037419 14 6 -0.000346027 0.000347022 0.000293738 15 1 -0.000039783 0.000036399 0.000027306 16 1 -0.000021759 0.000034034 0.000029059 17 8 0.001300881 -0.000312654 -0.000134310 18 16 0.000983126 -0.000574219 -0.000591708 19 8 0.000178720 -0.000161900 -0.000322584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300881 RMS 0.000303828 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 = 0.007143200 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.05059 # 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 -2.537603 -1.193079 -0.259514 2 6 0 -1.475899 -1.386546 0.547060 3 6 0 -0.603717 -0.278460 0.970075 4 6 0 -0.927466 1.075452 0.449987 5 6 0 -2.106134 1.199062 -0.422691 6 6 0 -2.862751 0.136794 -0.759680 7 1 0 -3.183373 -2.014753 -0.567542 8 1 0 -1.218680 -2.377510 0.921486 9 1 0 -2.332944 2.200171 -0.790888 10 1 0 -3.730318 0.228988 -1.410580 11 6 0 -0.176888 2.157026 0.723679 12 1 0 0.717001 2.134554 1.332817 13 1 0 -0.388893 3.141411 0.330350 14 6 0 0.446969 -0.516201 1.779056 15 1 0 1.085236 0.258839 2.178579 16 1 0 0.688104 -1.498510 2.158099 17 8 0 2.083562 1.077161 -0.526809 18 16 0 2.153235 -0.328135 -0.405476 19 8 0 1.824418 -1.447704 -1.196023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870917 2.524210 1.486063 0.000000 5 C 2.436213 2.832487 2.525891 1.471769 0.000000 6 C 1.457549 2.439568 2.875364 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959020 3.392644 8 H 2.130069 1.090121 2.187818 3.497150 3.922531 9 H 3.440696 3.922903 3.497831 2.186350 1.090518 10 H 2.183987 3.394807 3.962405 3.469033 2.134232 11 C 4.214599 3.778296 2.484851 1.344647 2.440050 12 H 4.919462 4.221892 2.774620 2.146010 3.453555 13 H 4.873674 4.661646 3.485816 2.138355 2.699760 14 C 3.677174 2.443918 1.347187 2.487741 3.782612 15 H 4.601883 3.453775 2.145166 2.775943 4.223206 16 H 4.042688 2.700165 2.137458 3.486114 4.663168 17 O 5.155638 4.460135 3.361523 3.165505 4.192761 18 S 4.772148 3.898483 3.081460 3.491790 4.524915 19 O 4.468681 3.732850 3.457594 4.080261 4.801318 6 7 8 9 10 6 C 0.000000 7 H 2.183774 0.000000 8 H 3.442530 2.491749 0.000000 9 H 2.130539 4.305659 5.012880 0.000000 10 H 1.088506 2.458503 4.305890 2.494441 0.000000 11 C 3.673629 5.301880 4.656873 2.635213 4.571571 12 H 4.602631 6.003418 4.926943 3.717067 5.562020 13 H 4.041765 5.933073 5.612172 2.433606 4.762160 14 C 4.222065 4.575103 2.640887 4.659528 5.308373 15 H 4.922892 5.561602 3.720033 4.926505 6.006040 16 H 4.878137 4.762767 2.436734 5.612797 5.936512 17 O 5.040291 6.107551 4.993706 4.564692 5.941519 18 S 5.049925 5.599136 4.163000 5.163979 5.994733 19 O 4.966950 5.078829 3.822149 5.545700 5.806241 11 12 13 14 15 11 C 0.000000 12 H 1.081939 0.000000 13 H 1.081050 1.800473 0.000000 14 C 2.940945 2.701582 4.021883 0.000000 15 H 2.704220 2.090267 3.728033 1.080597 0.000000 16 H 4.021034 3.725732 5.101907 1.080162 1.801779 17 O 2.799904 2.538459 3.332999 3.245651 2.997570 18 S 3.588940 3.339052 4.363669 2.778290 2.857010 19 O 4.548028 4.522607 5.318697 3.408249 3.853131 16 17 18 19 16 H 0.000000 17 O 3.973677 0.000000 18 S 3.176209 1.412244 0.000000 19 O 3.541740 2.624871 1.409439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136778 0.7278565 0.6307440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1899960108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.118259253915E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.20D-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=9.89D-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 0.000050251 -0.000062254 -0.000135805 2 6 0.000053509 0.000053669 -0.000094769 3 6 -0.000218669 0.000173549 0.000095417 4 6 -0.000407880 0.000155944 0.000167018 5 6 -0.000481115 0.000038935 0.000241845 6 6 -0.000226828 -0.000059575 0.000088704 7 1 0.000027818 -0.000004767 -0.000023379 8 1 0.000020801 0.000011618 -0.000020488 9 1 -0.000058534 -0.000005893 0.000038769 10 1 -0.000020693 -0.000013057 0.000010761 11 6 -0.000532583 0.000251560 0.000195757 12 1 -0.000042795 0.000028478 0.000009823 13 1 -0.000060540 0.000015027 0.000031457 14 6 -0.000303418 0.000319079 0.000243123 15 1 -0.000036589 0.000033260 0.000024002 16 1 -0.000017902 0.000031303 0.000023342 17 8 0.001190966 -0.000300747 -0.000096118 18 16 0.000899973 -0.000532768 -0.000498257 19 8 0.000164226 -0.000133361 -0.000301201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190966 RMS 0.000276376 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 = 0.007786007 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.31642 # 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 -2.536477 -1.194692 -0.262376 2 6 0 -1.474737 -1.385489 0.544710 3 6 0 -0.608296 -0.274493 0.972152 4 6 0 -0.936395 1.079153 0.453627 5 6 0 -2.116848 1.200206 -0.417173 6 6 0 -2.868290 0.135428 -0.757681 7 1 0 -3.177566 -2.018579 -0.574203 8 1 0 -1.212921 -2.376397 0.916108 9 1 0 -2.349018 2.201556 -0.781321 10 1 0 -3.736701 0.225681 -1.407754 11 6 0 -0.188888 2.162542 0.727886 12 1 0 0.706793 2.141318 1.334414 13 1 0 -0.405258 3.147208 0.337767 14 6 0 0.440303 -0.509050 1.784386 15 1 0 1.076354 0.267858 2.183745 16 1 0 0.683773 -1.490532 2.163929 17 8 0 2.103504 1.072711 -0.528212 18 16 0 2.160798 -0.332923 -0.409445 19 8 0 1.827167 -1.449928 -1.201145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871114 2.524395 1.486228 0.000000 5 C 2.436306 2.832550 2.526002 1.471875 0.000000 6 C 1.457617 2.439550 2.875401 2.467814 1.346983 7 H 1.089505 2.133634 3.469034 3.959195 3.392691 8 H 2.130036 1.090130 2.187856 3.497311 3.922603 9 H 3.440777 3.922960 3.497942 2.186410 1.090509 10 H 2.184008 3.394770 3.962454 3.469130 2.134215 11 C 4.214596 3.778291 2.484896 1.344514 2.440140 12 H 4.919096 4.221501 2.774317 2.145704 3.453505 13 H 4.873845 4.661755 3.485930 2.138313 2.700054 14 C 3.677031 2.443833 1.346960 2.487691 3.782517 15 H 4.601642 3.453702 2.144795 2.775367 4.222627 16 H 4.042832 2.700384 2.137412 3.486167 4.663222 17 O 5.171190 4.471880 3.379335 3.194532 4.223737 18 S 4.777935 3.903258 3.095175 3.511617 4.544095 19 O 4.470774 3.735603 3.469344 4.095338 4.815919 6 7 8 9 10 6 C 0.000000 7 H 2.183818 0.000000 8 H 3.442541 2.491765 0.000000 9 H 2.130513 4.305685 5.012947 0.000000 10 H 1.088521 2.458484 4.305881 2.494425 0.000000 11 C 3.673595 5.301830 4.656828 2.635411 4.571582 12 H 4.602355 6.002983 4.926462 3.717250 5.561815 13 H 4.041949 5.933190 5.612220 2.434096 4.762423 14 C 4.221877 4.574997 2.640841 4.659458 5.308196 15 H 4.922371 5.561466 3.720184 4.925848 6.005509 16 H 4.878187 4.762997 2.437060 5.612828 5.936573 17 O 5.064572 6.119468 4.998107 4.600360 5.966493 18 S 5.062840 5.600599 4.161112 5.186552 6.007424 19 O 4.975674 5.075803 3.818801 5.563282 5.814376 11 12 13 14 15 11 C 0.000000 12 H 1.081929 0.000000 13 H 1.081007 1.800494 0.000000 14 C 2.940999 2.701470 4.021928 0.000000 15 H 2.703736 2.089925 3.727393 1.080571 0.000000 16 H 4.021034 3.725448 5.101911 1.080111 1.801791 17 O 2.832062 2.561660 3.368582 3.258268 3.009573 18 S 3.611356 3.358131 4.387970 2.793567 2.874298 19 O 4.564601 4.536667 5.337193 3.423746 3.869365 16 17 18 19 16 H 0.000000 17 O 3.979130 0.000000 18 S 3.184951 1.411805 0.000000 19 O 3.554254 2.625434 1.409183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101424 0.7235666 0.6272103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8382296572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 0.000016 -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) = -0.119594081528E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=1.98D-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=5.89D-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=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-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 0.000040064 -0.000052562 -0.000118658 2 6 0.000057655 0.000050571 -0.000098519 3 6 -0.000193812 0.000158998 0.000072869 4 6 -0.000373833 0.000142608 0.000142820 5 6 -0.000451258 0.000034677 0.000226656 6 6 -0.000223460 -0.000054581 0.000098736 7 1 0.000024965 -0.000003202 -0.000020355 8 1 0.000020359 0.000012329 -0.000021171 9 1 -0.000054479 -0.000007011 0.000036797 10 1 -0.000020967 -0.000012191 0.000012832 11 6 -0.000482040 0.000228486 0.000157055 12 1 -0.000038987 0.000026268 0.000006693 13 1 -0.000054656 0.000013054 0.000026366 14 6 -0.000266198 0.000292852 0.000199830 15 1 -0.000033664 0.000030212 0.000020923 16 1 -0.000014684 0.000028835 0.000018532 17 8 0.001089108 -0.000288399 -0.000062485 18 16 0.000824313 -0.000492272 -0.000419191 19 8 0.000151576 -0.000108673 -0.000279730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089108 RMS 0.000251603 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 = 0.008568357 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.58225 # 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 -2.535486 -1.196249 -0.265100 2 6 0 -1.473379 -1.384400 0.542057 3 6 0 -0.612747 -0.270491 0.973881 4 6 0 -0.945364 1.082853 0.457037 5 6 0 -2.127872 1.201339 -0.411490 6 6 0 -2.874257 0.134090 -0.755264 7 1 0 -3.171926 -2.022325 -0.580594 8 1 0 -1.206695 -2.375257 0.910138 9 1 0 -2.365551 2.202894 -0.771468 10 1 0 -3.743783 0.222410 -1.404134 11 6 0 -0.200779 2.168041 0.731551 12 1 0 0.696710 2.148170 1.335432 13 1 0 -0.421502 3.152905 0.344492 14 6 0 0.433902 -0.501862 1.789199 15 1 0 1.067478 0.276955 2.188721 16 1 0 0.679883 -1.482555 2.169027 17 8 0 2.123501 1.068112 -0.529147 18 16 0 2.168403 -0.337803 -0.413094 19 8 0 1.829949 -1.451947 -1.206368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467595 1.472397 0.000000 4 C 2.871284 2.524552 1.486372 0.000000 5 C 2.436393 2.832607 2.526092 1.471972 0.000000 6 C 1.457680 2.439531 2.875423 2.467883 1.346957 7 H 1.089493 2.133624 3.469108 3.959341 3.392736 8 H 2.130007 1.090139 2.187894 3.497445 3.922666 9 H 3.440851 3.923009 3.498028 2.186469 1.090499 10 H 2.184027 3.394736 3.962486 3.469216 2.134201 11 C 4.214572 3.778262 2.484931 1.344396 2.440234 12 H 4.918732 4.221112 2.774044 2.145434 3.453475 13 H 4.873979 4.661826 3.486022 2.138274 2.700336 14 C 3.676898 2.443760 1.346755 2.487640 3.782408 15 H 4.601403 3.453630 2.144455 2.774840 4.222066 16 H 4.042962 2.700594 2.137373 3.486210 4.663244 17 O 5.186830 4.483285 3.396764 3.223463 4.255087 18 S 4.783868 3.907717 3.108540 3.531421 4.563654 19 O 4.473074 3.738119 3.480818 4.110291 4.830746 6 7 8 9 10 6 C 0.000000 7 H 2.183860 0.000000 8 H 3.442550 2.491781 0.000000 9 H 2.130491 4.305711 5.013005 0.000000 10 H 1.088535 2.458471 4.305874 2.494415 0.000000 11 C 3.673562 5.301755 4.656750 2.635625 4.571598 12 H 4.602101 6.002544 4.925974 3.717454 5.561632 13 H 4.042118 5.933265 5.612225 2.434587 4.762672 14 C 4.221687 4.574902 2.640818 4.659362 5.308013 15 H 4.921862 5.561325 3.720332 4.925205 6.004982 16 H 4.878210 4.763213 2.437396 5.612817 5.936599 17 O 5.089314 6.131476 5.001854 4.636598 5.992148 18 S 5.076237 5.602212 4.158539 5.209636 6.020792 19 O 4.984834 5.073035 3.814880 5.581149 5.823150 11 12 13 14 15 11 C 0.000000 12 H 1.081921 0.000000 13 H 1.080967 1.800514 0.000000 14 C 2.941058 2.701415 4.021967 0.000000 15 H 2.703336 2.089740 3.726839 1.080551 0.000000 16 H 4.021039 3.725229 5.101908 1.080063 1.801803 17 O 2.863823 2.584360 3.403916 3.270213 3.021245 18 S 3.633523 3.376875 4.412095 2.808114 2.891263 19 O 4.580797 4.550366 5.355265 3.438755 3.885498 16 17 18 19 16 H 0.000000 17 O 3.983727 0.000000 18 S 3.192725 1.411412 0.000000 19 O 3.566074 2.625929 1.408954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070374 0.7193069 0.6236446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4941626362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 0.000010 -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) = -0.120810774905E-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=2.05D-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 0.000030926 -0.000043749 -0.000103590 2 6 0.000059850 0.000047644 -0.000100813 3 6 -0.000171758 0.000145283 0.000053614 4 6 -0.000342257 0.000130061 0.000121297 5 6 -0.000422772 0.000030869 0.000212938 6 6 -0.000218866 -0.000050300 0.000106501 7 1 0.000022328 -0.000001790 -0.000017729 8 1 0.000019644 0.000013106 -0.000021644 9 1 -0.000050572 -0.000008081 0.000035060 10 1 -0.000020895 -0.000011456 0.000014566 11 6 -0.000434858 0.000206914 0.000122519 12 1 -0.000035357 0.000024080 0.000003596 13 1 -0.000049214 0.000011222 0.000021964 14 6 -0.000233734 0.000268213 0.000162909 15 1 -0.000030983 0.000027275 0.000018086 16 1 -0.000012011 0.000026591 0.000014496 17 8 0.000994404 -0.000275664 -0.000032950 18 16 0.000755550 -0.000453069 -0.000352242 19 8 0.000140576 -0.000087147 -0.000258579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994404 RMS 0.000229167 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 = 0.009516159 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 5.84808 # 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 -2.534641 -1.197746 -0.267688 2 6 0 -1.471845 -1.383281 0.539104 3 6 0 -0.617072 -0.266468 0.975265 4 6 0 -0.954358 1.086540 0.460208 5 6 0 -2.139202 1.202462 -0.405626 6 6 0 -2.880651 0.132782 -0.752424 7 1 0 -3.166470 -2.025984 -0.586727 8 1 0 -1.200038 -2.374085 0.903587 9 1 0 -2.382537 2.204188 -0.761293 10 1 0 -3.751562 0.219178 -1.399716 11 6 0 -0.212516 2.173500 0.734634 12 1 0 0.686847 2.155060 1.335757 13 1 0 -0.437583 3.158489 0.350507 14 6 0 0.427752 -0.494655 1.793512 15 1 0 1.058624 0.286101 2.193485 16 1 0 0.676400 -1.474592 2.173427 17 8 0 2.143514 1.063380 -0.529590 18 16 0 2.176053 -0.342757 -0.416439 19 8 0 1.832777 -1.453762 -1.211673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472462 0.000000 4 C 2.871427 2.524685 1.486498 0.000000 5 C 2.436473 2.832658 2.526162 1.472061 0.000000 6 C 1.457737 2.439514 2.875430 2.467942 1.346934 7 H 1.089482 2.133616 3.469171 3.959460 3.392778 8 H 2.129982 1.090146 2.187930 3.497552 3.922723 9 H 3.440921 3.923051 3.498091 2.186526 1.090489 10 H 2.184046 3.394703 3.962501 3.469292 2.134190 11 C 4.214524 3.778205 2.484957 1.344292 2.440333 12 H 4.918367 4.220719 2.773798 2.145197 3.453463 13 H 4.874074 4.661860 3.486096 2.138238 2.700608 14 C 3.676772 2.443699 1.346572 2.487590 3.782283 15 H 4.601166 3.453561 2.144143 2.774355 4.221515 16 H 4.043078 2.700798 2.137342 3.486243 4.663234 17 O 5.202540 4.494339 3.413784 3.252237 4.286767 18 S 4.789966 3.911894 3.121571 3.551179 4.583584 19 O 4.475600 3.740417 3.492009 4.125099 4.845808 6 7 8 9 10 6 C 0.000000 7 H 2.183900 0.000000 8 H 3.442559 2.491799 0.000000 9 H 2.130474 4.305738 5.013054 0.000000 10 H 1.088548 2.458463 4.305867 2.494409 0.000000 11 C 3.673529 5.301651 4.656638 2.635855 4.571616 12 H 4.601863 6.002093 4.925471 3.717680 5.561468 13 H 4.042269 5.933295 5.612184 2.435084 4.762907 14 C 4.221492 4.574815 2.640819 4.659239 5.307818 15 H 4.921359 5.561181 3.720482 4.924567 6.004454 16 H 4.878204 4.763417 2.437746 5.612763 5.936587 17 O 5.114480 6.143564 5.004948 4.673357 6.018448 18 S 5.090115 5.603999 4.155328 5.233220 6.034834 19 O 4.994440 5.070549 3.810418 5.599314 5.832575 11 12 13 14 15 11 C 0.000000 12 H 1.081916 0.000000 13 H 1.080931 1.800535 0.000000 14 C 2.941125 2.701418 4.022005 0.000000 15 H 2.703020 2.089719 3.726367 1.080536 0.000000 16 H 4.021054 3.725074 5.101905 1.080018 1.801815 17 O 2.895083 2.606370 3.438912 3.281481 3.032539 18 S 3.655376 3.395146 4.435991 2.821969 2.907888 19 O 4.596560 4.563568 5.372876 3.453277 3.901480 16 17 18 19 16 H 0.000000 17 O 3.987484 0.000000 18 S 3.199596 1.411058 0.000000 19 O 3.577227 2.626366 1.408747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043669 0.7150781 0.6200517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1580605937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000534 0.000284 0.000185 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) = -0.121920125954E-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=2.07D-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=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 0.000022765 -0.000035699 -0.000090392 2 6 0.000060373 0.000044857 -0.000101912 3 6 -0.000152263 0.000132334 0.000037261 4 6 -0.000312971 0.000118255 0.000102112 5 6 -0.000395662 0.000027482 0.000200636 6 6 -0.000213298 -0.000046638 0.000112418 7 1 0.000019907 -0.000000508 -0.000015455 8 1 0.000018697 0.000013931 -0.000021943 9 1 -0.000046812 -0.000009127 0.000033559 10 1 -0.000020525 -0.000010836 0.000016034 11 6 -0.000390627 0.000186666 0.000091419 12 1 -0.000031923 0.000021930 0.000000533 13 1 -0.000044135 0.000009523 0.000018109 14 6 -0.000205476 0.000245058 0.000131546 15 1 -0.000028529 0.000024464 0.000015501 16 1 -0.000009811 0.000024534 0.000011126 17 8 0.000906155 -0.000262593 -0.000007062 18 16 0.000693085 -0.000415395 -0.000295413 19 8 0.000131050 -0.000068238 -0.000238076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906155 RMS 0.000208785 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 = 0.010654895 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 6.11390 # 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 -2.533957 -1.199181 -0.270145 2 6 0 -1.470155 -1.382133 0.535857 3 6 0 -0.621274 -0.262436 0.976305 4 6 0 -0.963357 1.090205 0.463134 5 6 0 -2.150837 1.203574 -0.399561 6 6 0 -2.887473 0.131506 -0.749155 7 1 0 -3.161217 -2.029547 -0.592617 8 1 0 -1.192984 -2.372878 0.896459 9 1 0 -2.399974 2.205440 -0.750755 10 1 0 -3.760039 0.215990 -1.394488 11 6 0 -0.224045 2.178893 0.737084 12 1 0 0.677306 2.161935 1.335259 13 1 0 -0.453450 3.163941 0.355781 14 6 0 0.421835 -0.487451 1.797340 15 1 0 1.049802 0.295265 2.198023 16 1 0 0.673287 -1.466660 2.177167 17 8 0 2.163501 1.058529 -0.529516 18 16 0 2.183754 -0.347766 -0.419494 19 8 0 1.835665 -1.455369 -1.217046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871546 2.524795 1.486608 0.000000 5 C 2.436547 2.832704 2.526213 1.472143 0.000000 6 C 1.457790 2.439497 2.875423 2.467990 1.346914 7 H 1.089472 2.133609 3.469223 3.959552 3.392817 8 H 2.129962 1.090153 2.187966 3.497635 3.922775 9 H 3.440986 3.923087 3.498131 2.186583 1.090478 10 H 2.184064 3.394672 3.962499 3.469358 2.134182 11 C 4.214450 3.778119 2.484976 1.344199 2.440438 12 H 4.917991 4.220313 2.773577 2.144989 3.453469 13 H 4.874129 4.661856 3.486155 2.138203 2.700871 14 C 3.676651 2.443649 1.346405 2.487541 3.782140 15 H 4.600929 3.453497 2.143856 2.773910 4.220966 16 H 4.043179 2.700998 2.137315 3.486269 4.663191 17 O 5.218298 4.505031 3.430366 3.280792 4.318731 18 S 4.796249 3.915822 3.134281 3.570868 4.603883 19 O 4.478376 3.742523 3.502917 4.139744 4.861117 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442568 2.491819 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458460 4.305862 2.494410 0.000000 11 C 3.673493 5.301514 4.656486 2.636102 4.571634 12 H 4.601638 6.001623 4.924943 3.717929 5.561317 13 H 4.042403 5.933278 5.612095 2.435591 4.763128 14 C 4.221287 4.574737 2.640846 4.659083 5.307605 15 H 4.920854 5.561034 3.720638 4.923922 6.003915 16 H 4.878166 4.763608 2.438117 5.612662 5.936532 17 O 5.140034 6.155714 5.007390 4.710590 6.045360 18 S 5.104480 5.605985 4.151526 5.257296 6.049555 19 O 5.004511 5.068375 3.805449 5.617793 5.842674 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 H 1.080897 1.800556 0.000000 14 C 2.941206 2.701486 4.022049 0.000000 15 H 2.702792 2.089873 3.725979 1.080525 0.000000 16 H 4.021082 3.724987 5.101906 1.079976 1.801827 17 O 2.925725 2.627483 3.473462 3.292068 3.043413 18 S 3.676843 3.412791 4.459594 2.835176 2.924163 19 O 4.611821 4.576128 5.389978 3.467319 3.917269 16 17 18 19 16 H 0.000000 17 O 3.990419 0.000000 18 S 3.205633 1.410738 0.000000 19 O 3.587747 2.626758 1.408560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021373 0.7108802 0.6164362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8301884832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000535 0.000284 0.000167 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) = -0.122931711289E-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=1.63D-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=6.91D-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 0.000015468 -0.000028329 -0.000078803 2 6 0.000059500 0.000042162 -0.000102102 3 6 -0.000135052 0.000120102 0.000023427 4 6 -0.000285808 0.000107180 0.000084935 5 6 -0.000369878 0.000024485 0.000189669 6 6 -0.000207031 -0.000043493 0.000116878 7 1 0.000017681 0.000000666 -0.000013485 8 1 0.000017564 0.000014794 -0.000022114 9 1 -0.000043185 -0.000010177 0.000032282 10 1 -0.000019898 -0.000010320 0.000017302 11 6 -0.000349039 0.000167592 0.000063166 12 1 -0.000028721 0.000019825 -0.000002501 13 1 -0.000039376 0.000007953 0.000014697 14 6 -0.000180951 0.000223294 0.000105010 15 1 -0.000026294 0.000021791 0.000013172 16 1 -0.000008018 0.000022641 0.000008322 17 8 0.000823865 -0.000249244 0.000015593 18 16 0.000636326 -0.000379429 -0.000247005 19 8 0.000122845 -0.000051493 -0.000218443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823865 RMS 0.000190233 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 = 0.012017508 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 6.37973 # 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 -2.533446 -1.200552 -0.272475 2 6 0 -1.468330 -1.380957 0.532315 3 6 0 -0.625357 -0.258408 0.977004 4 6 0 -0.972341 1.093835 0.465802 5 6 0 -2.162778 1.204675 -0.393270 6 6 0 -2.894729 0.130265 -0.745442 7 1 0 -3.156188 -2.033004 -0.598276 8 1 0 -1.185567 -2.371636 0.888755 9 1 0 -2.417863 2.206655 -0.739806 10 1 0 -3.769223 0.212856 -1.388427 11 6 0 -0.235307 2.184192 0.738838 12 1 0 0.668196 2.168738 1.333800 13 1 0 -0.469036 3.169241 0.360265 14 6 0 0.416132 -0.480270 1.800702 15 1 0 1.041017 0.304417 2.202324 16 1 0 0.670503 -1.458776 2.180283 17 8 0 2.183414 1.053577 -0.528895 18 16 0 2.191514 -0.352813 -0.422268 19 8 0 1.838629 -1.456761 -1.222473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467719 1.472572 0.000000 4 C 2.871640 2.524881 1.486704 0.000000 5 C 2.436617 2.832747 2.526247 1.472219 0.000000 6 C 1.457840 2.439482 2.875402 2.468026 1.346898 7 H 1.089463 2.133604 3.469265 3.959617 3.392853 8 H 2.129946 1.090160 2.188002 3.497691 3.922821 9 H 3.441049 3.923119 3.498149 2.186639 1.090468 10 H 2.184082 3.394643 3.962480 3.469415 2.134176 11 C 4.214344 3.778001 2.484987 1.344116 2.440547 12 H 4.917595 4.219888 2.773378 2.144807 3.453491 13 H 4.874140 4.661813 3.486199 2.138169 2.701129 14 C 3.676531 2.443612 1.346254 2.487493 3.781974 15 H 4.600690 3.453439 2.143592 2.773500 4.220412 16 H 4.043265 2.701196 2.137292 3.486288 4.663113 17 O 5.234082 4.515346 3.446481 3.309053 4.350932 18 S 4.802744 3.919536 3.146687 3.590465 4.624550 19 O 4.481427 3.744464 3.513543 4.154199 4.876688 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442578 2.491842 0.000000 9 H 2.130452 4.305794 5.013134 0.000000 10 H 1.088573 2.458462 4.305860 2.494418 0.000000 11 C 3.673450 5.301336 4.656291 2.636369 4.571651 12 H 4.601418 6.001122 4.924378 3.718203 5.561176 13 H 4.042518 5.933206 5.611955 2.436114 4.763336 14 C 4.221066 4.574663 2.640900 4.658891 5.307369 15 H 4.920341 5.560884 3.720807 4.923260 6.003357 16 H 4.878094 4.763789 2.438515 5.612513 5.936431 17 O 5.165940 6.167912 5.009176 4.748244 6.072849 18 S 5.119343 5.608202 4.147181 5.281861 6.064967 19 O 5.015067 5.066545 3.800006 5.636605 5.853475 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.080865 1.800576 0.000000 14 C 2.941307 2.701625 4.022103 0.000000 15 H 2.702656 2.090221 3.725676 1.080516 0.000000 16 H 4.021128 3.724970 5.101917 1.079936 1.801837 17 O 2.955613 2.647471 3.507440 3.301968 3.053828 18 S 3.697840 3.429649 4.482828 2.847775 2.940081 19 O 4.626500 4.587886 5.406504 3.480894 3.932832 16 17 18 19 16 H 0.000000 17 O 3.992550 0.000000 18 S 3.210904 1.410449 0.000000 19 O 3.597676 2.627114 1.408389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003577 0.7067133 0.6128029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5108440368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 -0.000006 -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) = -0.123854177811E-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=2.09D-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=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-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= 31 RMS=6.15D-08 Max=6.87D-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 0.000008903 -0.000021543 -0.000068577 2 6 0.000057496 0.000039526 -0.000101653 3 6 -0.000119860 0.000108536 0.000011748 4 6 -0.000260585 0.000096855 0.000069450 5 6 -0.000345357 0.000021866 0.000179945 6 6 -0.000200339 -0.000040822 0.000120248 7 1 0.000015634 0.000001739 -0.000011783 8 1 0.000016282 0.000015690 -0.000022201 9 1 -0.000039677 -0.000011244 0.000031222 10 1 -0.000019054 -0.000009899 0.000018441 11 6 -0.000309902 0.000149546 0.000037295 12 1 -0.000025805 0.000017775 -0.000005504 13 1 -0.000034900 0.000006509 0.000011650 14 6 -0.000159740 0.000202853 0.000082644 15 1 -0.000024263 0.000019259 0.000011090 16 1 -0.000006578 0.000020888 0.000006014 17 8 0.000747185 -0.000235662 0.000035403 18 16 0.000584724 -0.000345331 -0.000205613 19 8 0.000115837 -0.000036542 -0.000199819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747185 RMS 0.000173336 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 = 0.013636462 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.64555 # 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 -2.533128 -1.201854 -0.274678 2 6 0 -1.466390 -1.379759 0.528476 3 6 0 -0.629326 -0.254402 0.977362 4 6 0 -0.981288 1.097415 0.468196 5 6 0 -2.175024 1.205764 -0.386727 6 6 0 -2.902429 0.129066 -0.741266 7 1 0 -3.151409 -2.036343 -0.603717 8 1 0 -1.177822 -2.370361 0.880466 9 1 0 -2.436203 2.207835 -0.728394 10 1 0 -3.779130 0.209786 -1.381497 11 6 0 -0.246231 2.189366 0.739823 12 1 0 0.659634 2.175411 1.331224 13 1 0 -0.484265 3.174363 0.363891 14 6 0 0.410621 -0.473137 1.803615 15 1 0 1.032270 0.313522 2.206385 16 1 0 0.668003 -1.450963 2.182813 17 8 0 2.203203 1.048543 -0.527695 18 16 0 2.199339 -0.357877 -0.424769 19 8 0 1.841689 -1.457927 -1.227946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472619 0.000000 4 C 2.871708 2.524946 1.486787 0.000000 5 C 2.436682 2.832788 2.526264 1.472290 0.000000 6 C 1.457888 2.439469 2.875366 2.468052 1.346883 7 H 1.089454 2.133600 3.469298 3.959654 3.392885 8 H 2.129934 1.090165 2.188040 3.497722 3.922864 9 H 3.441109 3.923148 3.498145 2.186695 1.090457 10 H 2.184100 3.394615 3.962442 3.469462 2.134173 11 C 4.214200 3.777845 2.484992 1.344041 2.440662 12 H 4.917171 4.219433 2.773198 2.144649 3.453528 13 H 4.874103 4.661726 3.486232 2.138136 2.701384 14 C 3.676410 2.443587 1.346116 2.487446 3.781781 15 H 4.600446 3.453387 2.143347 2.773122 4.219841 16 H 4.043335 2.701395 2.137272 3.486302 4.662996 17 O 5.249870 4.525270 3.462093 3.336940 4.383316 18 S 4.809476 3.923071 3.158801 3.609937 4.645586 19 O 4.484787 3.746267 3.523886 4.168437 4.892533 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442589 2.491869 0.000000 9 H 2.130449 4.305823 5.013165 0.000000 10 H 1.088584 2.458469 4.305860 2.494433 0.000000 11 C 3.673397 5.301110 4.656044 2.636660 4.571664 12 H 4.601199 6.000576 4.923765 3.718505 5.561039 13 H 4.042613 5.933075 5.611758 2.436662 4.763531 14 C 4.220826 4.574594 2.640987 4.658657 5.307102 15 H 4.919810 5.560729 3.720994 4.922565 6.002768 16 H 4.877983 4.763961 2.438948 5.612309 5.936276 17 O 5.192161 6.180143 5.010304 4.786264 6.100885 18 S 5.134717 5.610683 4.142335 5.306911 6.081090 19 O 5.026138 5.065101 3.794124 5.655768 5.865018 11 12 13 14 15 11 C 0.000000 12 H 1.081915 0.000000 13 H 1.080835 1.800595 0.000000 14 C 2.941433 2.701845 4.022173 0.000000 15 H 2.702621 2.090788 3.725463 1.080511 0.000000 16 H 4.021198 3.725031 5.101944 1.079898 1.801847 17 O 2.984595 2.666086 3.540695 3.311174 3.063745 18 S 3.718270 3.445540 4.505600 2.859806 2.955637 19 O 4.640503 4.598668 5.422372 3.494013 3.948141 16 17 18 19 16 H 0.000000 17 O 3.993898 0.000000 18 S 3.215479 1.410187 0.000000 19 O 3.607057 2.627439 1.408232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990410 0.7025775 0.6091571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2003941600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.124695490145E-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=1.65D-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 0.000002952 -0.000015264 -0.000059488 2 6 0.000054575 0.000036915 -0.000100807 3 6 -0.000106434 0.000097592 0.000001873 4 6 -0.000237150 0.000087345 0.000055395 5 6 -0.000322034 0.000019621 0.000171399 6 6 -0.000193460 -0.000038595 0.000122828 7 1 0.000013732 0.000002723 -0.000010302 8 1 0.000014884 0.000016624 -0.000022245 9 1 -0.000036268 -0.000012339 0.000030367 10 1 -0.000018017 -0.000009569 0.000019511 11 6 -0.000273112 0.000132394 0.000013456 12 1 -0.000023231 0.000015778 -0.000008497 13 1 -0.000030683 0.000005186 0.000008903 14 6 -0.000141476 0.000183682 0.000063884 15 1 -0.000022431 0.000016876 0.000009243 16 1 -0.000005438 0.000019249 0.000004124 17 8 0.000675880 -0.000221902 0.000052716 18 16 0.000537798 -0.000313209 -0.000170053 19 8 0.000109912 -0.000023106 -0.000182306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675880 RMS 0.000157964 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 = 0.015563304 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.91137 # 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 -2.533024 -1.203083 -0.276754 2 6 0 -1.464359 -1.378546 0.524334 3 6 0 -0.633182 -0.250437 0.977376 4 6 0 -0.990168 1.100927 0.470295 5 6 0 -2.187572 1.206842 -0.379906 6 6 0 -2.910586 0.127916 -0.736600 7 1 0 -3.146913 -2.039551 -0.608945 8 1 0 -1.169781 -2.369058 0.871578 9 1 0 -2.454987 2.208983 -0.716465 10 1 0 -3.789780 0.206796 -1.373650 11 6 0 -0.256738 2.194376 0.739952 12 1 0 0.651747 2.181886 1.327366 13 1 0 -0.499044 3.179273 0.366580 14 6 0 0.405279 -0.466082 1.806098 15 1 0 1.023558 0.322540 2.210206 16 1 0 0.665739 -1.443246 2.184796 17 8 0 2.222811 1.043452 -0.525883 18 16 0 2.207233 -0.362938 -0.426996 19 8 0 1.844863 -1.458851 -1.233453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467747 1.472661 0.000000 4 C 2.871750 2.524987 1.486860 0.000000 5 C 2.436743 2.832828 2.526262 1.472357 0.000000 6 C 1.457934 2.439457 2.875314 2.468066 1.346871 7 H 1.089445 2.133598 3.469321 3.959660 3.392914 8 H 2.129928 1.090169 2.188078 3.497725 3.922903 9 H 3.441168 3.923174 3.498116 2.186752 1.090445 10 H 2.184119 3.394588 3.962384 3.469499 2.134172 11 C 4.214012 3.777646 2.484992 1.343974 2.440783 12 H 4.916704 4.218938 2.773036 2.144511 3.453580 13 H 4.874013 4.661591 3.486255 2.138103 2.701638 14 C 3.676284 2.443574 1.345989 2.487400 3.781555 15 H 4.600192 3.453344 2.143119 2.772773 4.219244 16 H 4.043388 2.701599 2.137254 3.486310 4.662836 17 O 5.265639 4.534782 3.477158 3.364358 4.415821 18 S 4.816477 3.926458 3.170627 3.629243 4.666983 19 O 4.488495 3.747962 3.533941 4.182419 4.908665 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442603 2.491902 0.000000 9 H 2.130450 4.305853 5.013192 0.000000 10 H 1.088594 2.458480 4.305864 2.494457 0.000000 11 C 3.673332 5.300827 4.655738 2.636980 4.571670 12 H 4.600974 5.999971 4.923088 3.718840 5.560901 13 H 4.042687 5.932873 5.611496 2.437245 4.763713 14 C 4.220558 4.574528 2.641110 4.658371 5.306795 15 H 4.919251 5.560568 3.721204 4.921824 6.002136 16 H 4.877827 4.764125 2.439427 5.612043 5.936061 17 O 5.218656 6.192394 5.010768 4.824580 6.129433 18 S 5.150618 5.613467 4.137032 5.332436 6.097943 19 O 5.037756 5.064095 3.787837 5.675297 5.877349 11 12 13 14 15 11 C 0.000000 12 H 1.081922 0.000000 13 H 1.080806 1.800614 0.000000 14 C 2.941593 2.702159 4.022266 0.000000 15 H 2.702698 2.091607 3.725346 1.080507 0.000000 16 H 4.021297 3.725180 5.101991 1.079862 1.801854 17 O 3.012495 2.683058 3.573054 3.319676 3.073125 18 S 3.738018 3.460268 4.527799 2.871304 2.970825 19 O 4.653721 4.608285 5.437482 3.506689 3.963166 16 17 18 19 16 H 0.000000 17 O 3.994486 0.000000 18 S 3.219429 1.409949 0.000000 19 O 3.615938 2.627741 1.408087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982039 0.6984741 0.6055049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8993110928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000532 0.000275 0.000106 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) = -0.125463133973E-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=6.77D-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 -0.000002467 -0.000009428 -0.000051342 2 6 0.000050905 0.000034312 -0.000099774 3 6 -0.000094566 0.000087252 -0.000006481 4 6 -0.000215383 0.000078743 0.000042556 5 6 -0.000299822 0.000017766 0.000163968 6 6 -0.000186628 -0.000036800 0.000124891 7 1 0.000011956 0.000003613 -0.000009019 8 1 0.000013391 0.000017597 -0.000022280 9 1 -0.000032942 -0.000013470 0.000029708 10 1 -0.000016796 -0.000009331 0.000020570 11 6 -0.000238601 0.000115980 -0.000008647 12 1 -0.000021068 0.000013827 -0.000011501 13 1 -0.000026717 0.000003983 0.000006410 14 6 -0.000125820 0.000165736 0.000048200 15 1 -0.000020784 0.000014642 0.000007614 16 1 -0.000004554 0.000017709 0.000002596 17 8 0.000609779 -0.000208060 0.000067854 18 16 0.000495136 -0.000283141 -0.000139390 19 8 0.000104980 -0.000010932 -0.000165936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609779 RMS 0.000144022 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 = 0.017861289 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 7.17718 # 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 -2.533161 -1.204234 -0.278695 2 6 0 -1.462259 -1.377324 0.519883 3 6 0 -0.636927 -0.246535 0.977038 4 6 0 -0.998948 1.104351 0.472073 5 6 0 -2.200413 1.207907 -0.372779 6 6 0 -2.919213 0.126823 -0.731413 7 1 0 -3.142743 -2.042612 -0.613961 8 1 0 -1.161481 -2.367735 0.862071 9 1 0 -2.474202 2.210104 -0.703967 10 1 0 -3.801200 0.203906 -1.364826 11 6 0 -0.266739 2.199180 0.739127 12 1 0 0.644667 2.188092 1.322047 13 1 0 -0.513267 3.183936 0.368232 14 6 0 0.400085 -0.459138 1.808167 15 1 0 1.014878 0.331426 2.213788 16 1 0 0.663660 -1.435658 2.186269 17 8 0 2.242170 1.038333 -0.523419 18 16 0 2.215199 -0.367972 -0.428948 19 8 0 1.848175 -1.459514 -1.238986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472701 0.000000 4 C 2.871764 2.525005 1.486923 0.000000 5 C 2.436801 2.832867 2.526242 1.472419 0.000000 6 C 1.457979 2.439449 2.875244 2.468067 1.346861 7 H 1.089436 2.133597 3.469334 3.959634 3.392938 8 H 2.129927 1.090172 2.188119 3.497699 3.922940 9 H 3.441226 3.923197 3.498061 2.186810 1.090433 10 H 2.184139 3.394563 3.962303 3.469527 2.134173 11 C 4.213770 3.777395 2.484988 1.343912 2.440912 12 H 4.916182 4.218388 2.772891 2.144393 3.453647 13 H 4.873862 4.661403 3.486269 2.138071 2.701897 14 C 3.676152 2.443577 1.345871 2.487355 3.781290 15 H 4.599925 3.453310 2.142907 2.772449 4.218607 16 H 4.043423 2.701810 2.137237 3.486313 4.662626 17 O 5.281362 4.543861 3.491627 3.391196 4.448370 18 S 4.823778 3.929729 3.182164 3.648330 4.688729 19 O 4.492597 3.749580 3.543700 4.196097 4.925090 6 7 8 9 10 6 C 0.000000 7 H 2.184081 0.000000 8 H 3.442620 2.491942 0.000000 9 H 2.130457 4.305885 5.013215 0.000000 10 H 1.088603 2.458497 4.305871 2.494492 0.000000 11 C 3.673250 5.300476 4.655362 2.637334 4.571668 12 H 4.600735 5.999288 4.922328 3.719215 5.560757 13 H 4.042738 5.932593 5.611160 2.437873 4.763882 14 C 4.220255 4.574464 2.641274 4.658025 5.306440 15 H 4.918652 5.560398 3.721445 4.921016 6.001445 16 H 4.877621 4.764282 2.439960 5.611704 5.935775 17 O 5.245377 6.204652 5.010561 4.863107 6.158454 18 S 5.167058 5.616599 4.131313 5.358413 6.115551 19 O 5.049958 5.063587 3.781182 5.695198 5.890521 11 12 13 14 15 11 C 0.000000 12 H 1.081934 0.000000 13 H 1.080779 1.800633 0.000000 14 C 2.941794 2.702584 4.022389 0.000000 15 H 2.702901 2.092718 3.725335 1.080505 0.000000 16 H 4.021432 3.725427 5.102065 1.079827 1.801860 17 O 3.039114 2.698093 3.604316 3.327460 3.081926 18 S 3.756952 3.473617 4.549294 2.882297 2.985629 19 O 4.666030 4.616530 5.451715 3.518929 3.977877 16 17 18 19 16 H 0.000000 17 O 3.994338 0.000000 18 S 3.222822 1.409733 0.000000 19 O 3.624364 2.628024 1.407953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978672 0.6944056 0.6018538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6082114065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000024 -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) = -0.126164272956E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.90D-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=6.04D-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 -0.000007434 -0.000003981 -0.000043958 2 6 0.000046616 0.000031697 -0.000098731 3 6 -0.000084069 0.000077509 -0.000013559 4 6 -0.000195159 0.000071187 0.000030759 5 6 -0.000278658 0.000016319 0.000157639 6 6 -0.000180003 -0.000035428 0.000126626 7 1 0.000010284 0.000004410 -0.000007897 8 1 0.000011823 0.000018612 -0.000022335 9 1 -0.000029684 -0.000014633 0.000029235 10 1 -0.000015396 -0.000009184 0.000021670 11 6 -0.000206373 0.000100132 -0.000029262 12 1 -0.000019398 0.000011910 -0.000014544 13 1 -0.000022993 0.000002897 0.000004129 14 6 -0.000112464 0.000148985 0.000035134 15 1 -0.000019311 0.000012561 0.000006181 16 1 -0.000003883 0.000016250 0.000001375 17 8 0.000548747 -0.000194193 0.000081106 18 16 0.000456406 -0.000255197 -0.000112819 19 8 0.000100950 0.000000150 -0.000150749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548747 RMS 0.000131445 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 = 0.020606947 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.44298 # 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 -2.533570 -1.205300 -0.280495 2 6 0 -1.460116 -1.376105 0.515114 3 6 0 -0.640559 -0.242725 0.976341 4 6 0 -1.007583 1.107662 0.473498 5 6 0 -2.213532 1.208959 -0.365322 6 6 0 -2.928322 0.125800 -0.725669 7 1 0 -3.138948 -2.045506 -0.618758 8 1 0 -1.152963 -2.366405 0.851924 9 1 0 -2.493818 2.211200 -0.690849 10 1 0 -3.813414 0.201140 -1.354961 11 6 0 -0.276133 2.203730 0.737240 12 1 0 0.638536 2.193949 1.315082 13 1 0 -0.526811 3.188309 0.368738 14 6 0 0.395017 -0.452346 1.809836 15 1 0 1.006228 0.340129 2.217134 16 1 0 0.661716 -1.428241 2.187267 17 8 0 2.261205 1.033219 -0.520267 18 16 0 2.223233 -0.372951 -0.430618 19 8 0 1.851645 -1.459893 -1.244534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467727 1.472737 0.000000 4 C 2.871748 2.524999 1.486978 0.000000 5 C 2.436856 2.832907 2.526201 1.472479 0.000000 6 C 1.458024 2.439444 2.875153 2.468055 1.346852 7 H 1.089427 2.133597 3.469338 3.959572 3.392958 8 H 2.129933 1.090174 2.188162 3.497640 3.922974 9 H 3.441286 3.923219 3.497977 2.186869 1.090420 10 H 2.184160 3.394539 3.962196 3.469544 2.134176 11 C 4.213465 3.777086 2.484979 1.343854 2.441050 12 H 4.915589 4.217770 2.772763 2.144293 3.453731 13 H 4.873641 4.661154 3.486275 2.138038 2.702165 14 C 3.676009 2.443595 1.345761 2.487310 3.780976 15 H 4.599638 3.453287 2.142708 2.772149 4.217914 16 H 4.043439 2.702034 2.137220 3.486311 4.662358 17 O 5.297011 4.552482 3.505439 3.417322 4.480867 18 S 4.831409 3.932911 3.193400 3.667127 4.710795 19 O 4.497143 3.751152 3.553149 4.209413 4.941807 6 7 8 9 10 6 C 0.000000 7 H 2.184115 0.000000 8 H 3.442642 2.491991 0.000000 9 H 2.130470 4.305919 5.013234 0.000000 10 H 1.088611 2.458520 4.305883 2.494538 0.000000 11 C 3.673146 5.300042 4.654903 2.637730 4.571655 12 H 4.600476 5.998508 4.921465 3.719637 5.560601 13 H 4.042764 5.932219 5.610738 2.438561 4.764040 14 C 4.219908 4.574400 2.641488 4.657604 5.306023 15 H 4.917999 5.560218 3.721724 4.920122 6.000678 16 H 4.877356 4.764434 2.440563 5.611281 5.935406 17 O 5.272266 6.216904 5.009680 4.901733 6.187897 18 S 5.184046 5.620126 4.125224 5.384806 6.133931 19 O 5.062779 5.063650 3.774198 5.715466 5.904585 11 12 13 14 15 11 C 0.000000 12 H 1.081951 0.000000 13 H 1.080754 1.800653 0.000000 14 C 2.942048 2.703139 4.022549 0.000000 15 H 2.703247 2.094169 3.725440 1.080503 0.000000 16 H 4.021611 3.725789 5.102173 1.079793 1.801864 17 O 3.064230 2.710877 3.634250 3.334507 3.090098 18 S 3.774919 3.485357 4.569933 2.892804 3.000030 19 O 4.677286 4.623184 5.464932 3.530735 3.992237 16 17 18 19 16 H 0.000000 17 O 3.993481 0.000000 18 S 3.225724 1.409537 0.000000 19 O 3.632381 2.628291 1.407828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980549 0.6903767 0.5982133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3278859681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.126805861736E-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=1.46D-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 -0.000011978 0.000001093 -0.000037187 2 6 0.000041770 0.000029071 -0.000097815 3 6 -0.000074771 0.000068382 -0.000019585 4 6 -0.000176365 0.000064839 0.000019861 5 6 -0.000258472 0.000015297 0.000152401 6 6 -0.000173728 -0.000034450 0.000128192 7 1 0.000008702 0.000005103 -0.000006925 8 1 0.000010190 0.000019661 -0.000022421 9 1 -0.000026477 -0.000015818 0.000028939 10 1 -0.000013802 -0.000009127 0.000022849 11 6 -0.000176475 0.000084658 -0.000048573 12 1 -0.000018296 0.000010001 -0.000017665 13 1 -0.000019513 0.000001922 0.000002029 14 6 -0.000101131 0.000133396 0.000024267 15 1 -0.000017999 0.000010641 0.000004924 16 1 -0.000003385 0.000014855 0.000000416 17 8 0.000492648 -0.000180420 0.000092760 18 16 0.000421340 -0.000229393 -0.000089721 19 8 0.000097742 0.000010289 -0.000136746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492648 RMS 0.000120187 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 = 0.023894755 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.70877 # 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 -2.534283 -1.206272 -0.282139 2 6 0 -1.457960 -1.374902 0.510022 3 6 0 -0.644074 -0.239039 0.975275 4 6 0 -1.016025 1.110834 0.474536 5 6 0 -2.226900 1.209997 -0.357514 6 6 0 -2.937920 0.124858 -0.719333 7 1 0 -3.135587 -2.048209 -0.623324 8 1 0 -1.144277 -2.365081 0.841122 9 1 0 -2.513788 2.212276 -0.677071 10 1 0 -3.826442 0.198527 -1.343986 11 6 0 -0.284813 2.207972 0.734183 12 1 0 0.633495 2.199369 1.306288 13 1 0 -0.539539 3.192342 0.367979 14 6 0 0.390059 -0.445754 1.811118 15 1 0 0.997613 0.348588 2.220244 16 1 0 0.659852 -1.421041 2.187826 17 8 0 2.279824 1.028152 -0.516387 18 16 0 2.231328 -0.377843 -0.431997 19 8 0 1.855296 -1.459964 -1.250081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467695 1.472771 0.000000 4 C 2.871698 2.524965 1.487025 0.000000 5 C 2.436909 2.832947 2.526137 1.472535 0.000000 6 C 1.458070 2.439442 2.875039 2.468027 1.346844 7 H 1.089417 2.133599 3.469330 3.959469 3.392974 8 H 2.129946 1.090173 2.188208 3.497545 3.923007 9 H 3.441346 3.923239 3.497859 2.186931 1.090406 10 H 2.184183 3.394515 3.962057 3.469549 2.134182 11 C 4.213085 3.776706 2.484966 1.343800 2.441200 12 H 4.914907 4.217065 2.772649 2.144209 3.453832 13 H 4.873342 4.660836 3.486274 2.138005 2.702447 14 C 3.675852 2.443632 1.345658 2.487265 3.780602 15 H 4.599326 3.453276 2.142520 2.771868 4.217150 16 H 4.043433 2.702274 2.137202 3.486305 4.662023 17 O 5.312546 4.560615 3.518524 3.442584 4.513189 18 S 4.839401 3.936035 3.204313 3.685548 4.733137 19 O 4.502185 3.752714 3.562263 4.222297 4.958800 6 7 8 9 10 6 C 0.000000 7 H 2.184149 0.000000 8 H 3.442669 2.492052 0.000000 9 H 2.130491 4.305956 5.013249 0.000000 10 H 1.088618 2.458548 4.305901 2.494599 0.000000 11 C 3.673017 5.299510 4.654345 2.638178 4.571629 12 H 4.600189 5.997607 4.920473 3.720116 5.560428 13 H 4.042764 5.931738 5.610215 2.439327 4.764187 14 C 4.219505 4.574335 2.641760 4.657095 5.305531 15 H 4.917275 5.560023 3.722052 4.919116 5.999813 16 H 4.877022 4.764583 2.441251 5.610759 5.934941 17 O 5.299244 6.229133 5.008126 4.940312 6.217691 18 S 5.201577 5.624100 4.118818 5.411553 6.153089 19 O 5.076246 5.064362 3.766936 5.736077 5.919591 11 12 13 14 15 11 C 0.000000 12 H 1.081974 0.000000 13 H 1.080729 1.800674 0.000000 14 C 2.942364 2.703847 4.022754 0.000000 15 H 2.703757 2.096017 3.725676 1.080503 0.000000 16 H 4.021841 3.726282 5.102322 1.079760 1.801866 17 O 3.087598 2.721083 3.662599 3.340792 3.097584 18 S 3.791751 3.495243 4.589541 2.902835 3.013990 19 O 4.687336 4.628016 5.476979 3.542101 4.006200 16 17 18 19 16 H 0.000000 17 O 3.991946 0.000000 18 S 3.228200 1.409360 0.000000 19 O 3.640029 2.628545 1.407710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987921 0.6863946 0.5945952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0593190718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000520 0.000250 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) = -0.127394716306E-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 -0.000016151 0.000005817 -0.000030885 2 6 0.000036464 0.000026452 -0.000097128 3 6 -0.000066571 0.000059871 -0.000024744 4 6 -0.000158863 0.000059884 0.000009783 5 6 -0.000239189 0.000014705 0.000148231 6 6 -0.000167893 -0.000033818 0.000129698 7 1 0.000007193 0.000005684 -0.000006072 8 1 0.000008508 0.000020725 -0.000022553 9 1 -0.000023326 -0.000017000 0.000028809 10 1 -0.000012013 -0.000009148 0.000024140 11 6 -0.000148984 0.000069338 -0.000066766 12 1 -0.000017838 0.000008080 -0.000020893 13 1 -0.000016284 0.000001047 0.000000079 14 6 -0.000091537 0.000118947 0.000015229 15 1 -0.000016825 0.000008885 0.000003816 16 1 -0.000003034 0.000013511 -0.000000323 17 8 0.000441327 -0.000166792 0.000103076 18 16 0.000389738 -0.000205760 -0.000069540 19 8 0.000095276 0.000019571 -0.000123956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441327 RMS 0.000110215 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 = 0.027819354 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.97455 # 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 -2.535335 -1.207143 -0.283612 2 6 0 -1.455823 -1.373729 0.504608 3 6 0 -0.647466 -0.235512 0.973832 4 6 0 -1.024215 1.113836 0.475150 5 6 0 -2.240474 1.211019 -0.349344 6 6 0 -2.948006 0.124012 -0.712374 7 1 0 -3.132725 -2.050696 -0.627637 8 1 0 -1.135485 -2.363779 0.829658 9 1 0 -2.534038 2.213334 -0.662606 10 1 0 -3.840286 0.196096 -1.331842 11 6 0 -0.292665 2.211846 0.729845 12 1 0 0.629680 2.204256 1.295491 13 1 0 -0.551307 3.195983 0.365836 14 6 0 0.385196 -0.439417 1.812023 15 1 0 0.989044 0.356735 2.223113 16 1 0 0.658018 -1.414116 2.187981 17 8 0 2.297921 1.023176 -0.511749 18 16 0 2.239468 -0.382611 -0.433073 19 8 0 1.859145 -1.459701 -1.255611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467647 1.472804 0.000000 4 C 2.871611 2.524903 1.487065 0.000000 5 C 2.436959 2.832990 2.526048 1.472590 0.000000 6 C 1.458118 2.439443 2.874896 2.467982 1.346838 7 H 1.089408 2.133603 3.469310 3.959320 3.392984 8 H 2.129967 1.090171 2.188258 3.497409 3.923038 9 H 3.441410 3.923259 3.497703 2.186995 1.090390 10 H 2.184208 3.394491 3.961883 3.469542 2.134190 11 C 4.212618 3.776244 2.484949 1.343748 2.441365 12 H 4.914115 4.216254 2.772550 2.144142 3.453952 13 H 4.872952 4.660437 3.486267 2.137972 2.702749 14 C 3.675676 2.443691 1.345560 2.487220 3.780157 15 H 4.598982 3.453280 2.142341 2.771605 4.216293 16 H 4.043404 2.702536 2.137184 3.486293 4.661610 17 O 5.327921 4.568231 3.530801 3.466811 4.545184 18 S 4.847776 3.939129 3.214873 3.703492 4.755686 19 O 4.507773 3.754301 3.571016 4.234665 4.976036 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442702 2.492127 0.000000 9 H 2.130519 4.305996 5.013260 0.000000 10 H 1.088624 2.458582 4.305926 2.494677 0.000000 11 C 3.672857 5.298864 4.653671 2.638688 4.571588 12 H 4.599866 5.996560 4.919325 3.720663 5.560232 13 H 4.042734 5.931133 5.609577 2.440187 4.764327 14 C 4.219036 4.574268 2.642098 4.656480 5.304947 15 H 4.916462 5.559809 3.722437 4.917972 5.998828 16 H 4.876607 4.764732 2.442039 5.610121 5.934364 17 O 5.326208 6.241317 5.005909 4.978661 6.247736 18 S 5.219632 5.628572 4.112156 5.438564 6.173014 19 O 5.090378 5.065806 3.759457 5.756987 5.935570 11 12 13 14 15 11 C 0.000000 12 H 1.082004 0.000000 13 H 1.080705 1.800697 0.000000 14 C 2.942754 2.704734 4.023012 0.000000 15 H 2.704453 2.098324 3.726056 1.080502 0.000000 16 H 4.022133 3.726923 5.102518 1.079729 1.801867 17 O 3.108960 2.728387 3.689085 3.346283 3.104316 18 S 3.807267 3.503032 4.607930 2.912388 3.027461 19 O 4.696017 4.630798 5.487691 3.553010 4.019706 16 17 18 19 16 H 0.000000 17 O 3.989764 0.000000 18 S 3.230311 1.409200 0.000000 19 O 3.647343 2.628789 1.407600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001037 0.6824698 0.5910146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8036878475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127937543639E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000019952 0.000010178 -0.000024949 2 6 0.000030719 0.000023846 -0.000096736 3 6 -0.000059331 0.000052020 -0.000029189 4 6 -0.000142528 0.000056504 0.000000460 5 6 -0.000220754 0.000014541 0.000145099 6 6 -0.000162574 -0.000033464 0.000131233 7 1 0.000005754 0.000006135 -0.000005324 8 1 0.000006793 0.000021771 -0.000022724 9 1 -0.000020228 -0.000018138 0.000028821 10 1 -0.000010017 -0.000009232 0.000025557 11 6 -0.000124002 0.000053953 -0.000083981 12 1 -0.000018082 0.000006113 -0.000024247 13 1 -0.000013308 0.000000262 -0.000001746 14 6 -0.000083440 0.000105611 0.000007674 15 1 -0.000015768 0.000007304 0.000002841 16 1 -0.000002791 0.000012208 -0.000000885 17 8 0.000394594 -0.000153423 0.000112314 18 16 0.000361431 -0.000184282 -0.000051852 19 8 0.000093485 0.000028091 -0.000112365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394594 RMS 0.000101506 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 = 0.032475271 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 8.24031 # 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 -2.536760 -1.207902 -0.284895 2 6 0 -1.453743 -1.372603 0.498881 3 6 0 -0.650725 -0.232183 0.972006 4 6 0 -1.032090 1.116637 0.475304 5 6 0 -2.254193 1.212023 -0.340811 6 6 0 -2.958559 0.123279 -0.704769 7 1 0 -3.130432 -2.052939 -0.631670 8 1 0 -1.126661 -2.362519 0.817544 9 1 0 -2.554468 2.214379 -0.647448 10 1 0 -3.854929 0.193883 -1.318486 11 6 0 -0.299581 2.215291 0.724132 12 1 0 0.627211 2.208514 1.282548 13 1 0 -0.561969 3.199177 0.362201 14 6 0 0.380423 -0.433393 1.812558 15 1 0 0.980544 0.364496 2.225732 16 1 0 0.656169 -1.407526 2.187761 17 8 0 2.315377 1.018342 -0.506328 18 16 0 2.247629 -0.387217 -0.433836 19 8 0 1.863206 -1.459080 -1.261103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472835 0.000000 4 C 2.871483 2.524809 1.487099 0.000000 5 C 2.437008 2.833036 2.525930 1.472643 0.000000 6 C 1.458168 2.439449 2.874722 2.467917 1.346834 7 H 1.089398 2.133610 3.469276 3.959121 3.392988 8 H 2.129998 1.090166 2.188312 3.497227 3.923068 9 H 3.441478 3.923278 3.497504 2.187064 1.090372 10 H 2.184235 3.394466 3.961668 3.469521 2.134201 11 C 4.212049 3.775687 2.484928 1.343699 2.441548 12 H 4.913195 4.215317 2.772464 2.144089 3.454095 13 H 4.872461 4.659948 3.486254 2.137938 2.703077 14 C 3.675477 2.443773 1.345466 2.487173 3.779628 15 H 4.598598 3.453299 2.142170 2.771354 4.215324 16 H 4.043349 2.702825 2.137163 3.486276 4.661107 17 O 5.343074 4.575296 3.542182 3.489814 4.576667 18 S 4.856551 3.942220 3.225040 3.720842 4.778349 19 O 4.513953 3.755951 3.579372 4.246430 4.993466 6 7 8 9 10 6 C 0.000000 7 H 2.184218 0.000000 8 H 3.442743 2.492219 0.000000 9 H 2.130557 4.306041 5.013266 0.000000 10 H 1.088629 2.458622 4.305957 2.494774 0.000000 11 C 3.672661 5.298085 4.652863 2.639271 4.571529 12 H 4.599498 5.995339 4.917992 3.721290 5.560008 13 H 4.042674 5.930388 5.608804 2.441161 4.764460 14 C 4.218486 4.574197 2.642515 4.655740 5.304255 15 H 4.915542 5.559573 3.722891 4.916659 5.997698 16 H 4.876101 4.764882 2.442948 5.609349 5.933657 17 O 5.353030 6.253425 5.003048 5.016554 6.277899 18 S 5.238168 5.633587 4.105314 5.465718 6.193666 19 O 5.105173 5.068064 3.751837 5.778124 5.952533 11 12 13 14 15 11 C 0.000000 12 H 1.082043 0.000000 13 H 1.080682 1.800722 0.000000 14 C 2.943230 2.705824 4.023332 0.000000 15 H 2.705358 2.101152 3.726595 1.080502 0.000000 16 H 4.022495 3.727733 5.102768 1.079698 1.801866 17 O 3.128055 2.732488 3.713422 3.350942 3.110216 18 S 3.821285 3.508497 4.624904 2.921451 3.040375 19 O 4.703170 4.631316 5.496904 3.563435 4.032684 16 17 18 19 16 H 0.000000 17 O 3.986970 0.000000 18 S 3.232112 1.409057 0.000000 19 O 3.654348 2.629024 1.407495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020103 0.6786157 0.5874890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5623179055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000503 0.000220 -0.000028 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) = -0.128440925673E-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=1.70D-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 -0.000023407 0.000014130 -0.000019247 2 6 0.000024591 0.000021279 -0.000096676 3 6 -0.000052960 0.000044864 -0.000033072 4 6 -0.000127206 0.000054812 -0.000008175 5 6 -0.000203118 0.000014776 0.000142947 6 6 -0.000157813 -0.000033245 0.000132840 7 1 0.000004380 0.000006448 -0.000004660 8 1 0.000005067 0.000022737 -0.000022918 9 1 -0.000017205 -0.000019180 0.000028939 10 1 -0.000007827 -0.000009353 0.000027100 11 6 -0.000101624 0.000038325 -0.000100326 12 1 -0.000019049 0.000004082 -0.000027718 13 1 -0.000010605 -0.000000457 -0.000003465 14 6 -0.000076581 0.000093349 0.000001291 15 1 -0.000014804 0.000005908 0.000001977 16 1 -0.000002638 0.000010941 -0.000001302 17 8 0.000352224 -0.000140430 0.000120711 18 16 0.000336272 -0.000164900 -0.000036277 19 8 0.000092302 0.000035915 -0.000101970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352224 RMS 0.000094036 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 = 0.037906300 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.50606 # 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 -2.538588 -1.208540 -0.285964 2 6 0 -1.451760 -1.371540 0.492861 3 6 0 -0.653841 -0.229091 0.969796 4 6 0 -1.039584 1.119204 0.474970 5 6 0 -2.267975 1.213009 -0.331929 6 6 0 -2.969546 0.122675 -0.696513 7 1 0 -3.128777 -2.054910 -0.635389 8 1 0 -1.117895 -2.361320 0.804814 9 1 0 -2.574947 2.215415 -0.631621 10 1 0 -3.870323 0.191922 -1.303904 11 6 0 -0.305465 2.218247 0.716977 12 1 0 0.626177 2.212047 1.267364 13 1 0 -0.571392 3.201872 0.356990 14 6 0 0.375741 -0.427743 1.812727 15 1 0 0.972148 0.371797 2.228079 16 1 0 0.654266 -1.401335 2.187197 17 8 0 2.332064 1.013703 -0.500113 18 16 0 2.255781 -0.391620 -0.434277 19 8 0 1.867487 -1.458083 -1.266532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467494 1.472865 0.000000 4 C 2.871311 2.524681 1.487128 0.000000 5 C 2.437056 2.833086 2.525781 1.472694 0.000000 6 C 1.458220 2.439459 2.874511 2.467832 1.346830 7 H 1.089387 2.133619 3.469228 3.958867 3.392987 8 H 2.130039 1.090158 2.188370 3.496995 3.923097 9 H 3.441550 3.923297 3.497256 2.187136 1.090352 10 H 2.184265 3.394440 3.961404 3.469486 2.134215 11 C 4.211365 3.775022 2.484904 1.343649 2.441752 12 H 4.912125 4.214234 2.772389 2.144050 3.454262 13 H 4.871856 4.659357 3.486235 2.137903 2.703439 14 C 3.675250 2.443882 1.345375 2.487124 3.779001 15 H 4.598168 3.453337 2.142004 2.771114 4.214223 16 H 4.043267 2.703148 2.137139 3.486254 4.660502 17 O 5.357936 4.581780 3.552577 3.511400 4.607425 18 S 4.865730 3.945337 3.234770 3.737479 4.801007 19 O 4.520761 3.757706 3.587294 4.257499 5.011013 6 7 8 9 10 6 C 0.000000 7 H 2.184254 0.000000 8 H 3.442793 2.492332 0.000000 9 H 2.130606 4.306091 5.013267 0.000000 10 H 1.088632 2.458670 4.305996 2.494893 0.000000 11 C 3.672424 5.297155 4.651902 2.639938 4.571451 12 H 4.599077 5.993919 4.916443 3.722009 5.559751 13 H 4.042582 5.929485 5.607880 2.442270 4.764590 14 C 4.217842 4.574122 2.643020 4.654856 5.303437 15 H 4.914494 5.559311 3.723424 4.915150 5.996398 16 H 4.875489 4.765036 2.443994 5.608425 5.932804 17 O 5.379551 6.265419 4.999583 5.053728 6.308012 18 S 5.257119 5.639188 4.098384 5.492860 6.214976 19 O 5.120605 5.071212 3.744170 5.799389 5.970459 11 12 13 14 15 11 C 0.000000 12 H 1.082091 0.000000 13 H 1.080660 1.800751 0.000000 14 C 2.943803 2.707144 4.023722 0.000000 15 H 2.706493 2.104564 3.727307 1.080501 0.000000 16 H 4.022935 3.728727 5.103079 1.079669 1.801865 17 O 3.144646 2.733140 3.735341 3.354728 3.115196 18 S 3.833637 3.511449 4.640280 2.929997 3.052648 19 O 4.708655 4.629399 5.504465 3.573338 4.045046 16 17 18 19 16 H 0.000000 17 O 3.983598 0.000000 18 S 3.233651 1.408931 0.000000 19 O 3.661061 2.629250 1.407396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045251 0.6748487 0.5840385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3365956522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 -0.000059 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128911256502E-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=6.22D-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 -0.000026542 0.000017634 -0.000013705 2 6 0.000018122 0.000018764 -0.000096919 3 6 -0.000047350 0.000038434 -0.000036521 4 6 -0.000112753 0.000054841 -0.000016140 5 6 -0.000186299 0.000015354 0.000141650 6 6 -0.000153601 -0.000033018 0.000134536 7 1 0.000003072 0.000006608 -0.000004054 8 1 0.000003363 0.000023553 -0.000023106 9 1 -0.000014289 -0.000020056 0.000029117 10 1 -0.000005477 -0.000009477 0.000028738 11 6 -0.000081936 0.000022350 -0.000115860 12 1 -0.000020696 0.000001975 -0.000031262 13 1 -0.000008182 -0.000001131 -0.000005093 14 6 -0.000070727 0.000082114 -0.000004209 15 1 -0.000013902 0.000004709 0.000001213 16 1 -0.000002544 0.000009708 -0.000001614 17 8 0.000313955 -0.000127942 0.000128485 18 16 0.000314118 -0.000147502 -0.000022501 19 8 0.000091667 0.000043081 -0.000092755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314118 RMS 0.000087773 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 = 0.044269293 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.77179 # 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 -2.540839 -1.209048 -0.286799 2 6 0 -1.449918 -1.370555 0.486583 3 6 0 -0.656800 -0.226273 0.967208 4 6 0 -1.046634 1.121511 0.474125 5 6 0 -2.281724 1.213975 -0.322730 6 6 0 -2.980909 0.122213 -0.687616 7 1 0 -3.127822 -2.056583 -0.638754 8 1 0 -1.109285 -2.360198 0.791532 9 1 0 -2.595318 2.216446 -0.615181 10 1 0 -3.886389 0.190243 -1.288117 11 6 0 -0.310247 2.220663 0.708347 12 1 0 0.626621 2.214771 1.249909 13 1 0 -0.579469 3.204025 0.350159 14 6 0 0.371163 -0.422524 1.812533 15 1 0 0.963908 0.378569 2.230126 16 1 0 0.652284 -1.395604 2.186311 17 8 0 2.347855 1.009308 -0.493112 18 16 0 2.263889 -0.395782 -0.434392 19 8 0 1.871988 -1.456698 -1.271872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467384 1.472895 0.000000 4 C 2.871090 2.524517 1.487152 0.000000 5 C 2.437103 2.833140 2.525595 1.472745 0.000000 6 C 1.458277 2.439473 2.874259 2.467724 1.346828 7 H 1.089375 2.133630 3.469164 3.958551 3.392979 8 H 2.130092 1.090146 2.188434 3.496709 3.923125 9 H 3.441629 3.923315 3.496953 2.187212 1.090329 10 H 2.184298 3.394412 3.961088 3.469434 2.134233 11 C 4.210555 3.774238 2.484875 1.343600 2.441979 12 H 4.910887 4.212985 2.772325 2.144024 3.454455 13 H 4.871129 4.658656 3.486211 2.137867 2.703840 14 C 3.674992 2.444022 1.345287 2.487072 3.778265 15 H 4.597683 3.453395 2.141843 2.770881 4.212969 16 H 4.043156 2.703509 2.137112 3.486225 4.659785 17 O 5.372430 4.587661 3.561902 3.531387 4.637232 18 S 4.875305 3.948511 3.244016 3.753284 4.823524 19 O 4.528217 3.759607 3.594746 4.267789 5.028588 6 7 8 9 10 6 C 0.000000 7 H 2.184290 0.000000 8 H 3.442851 2.492467 0.000000 9 H 2.130666 4.306146 5.013263 0.000000 10 H 1.088634 2.458724 4.306042 2.495037 0.000000 11 C 3.672143 5.296059 4.650771 2.640699 4.571352 12 H 4.598595 5.992275 4.914654 3.722829 5.559456 13 H 4.042456 5.928410 5.606790 2.443530 4.764719 14 C 4.217092 4.574041 2.643624 4.653812 5.302477 15 H 4.913300 5.559019 3.724047 4.913416 5.994905 16 H 4.874763 4.765196 2.445194 5.607333 5.931788 17 O 5.405598 6.277256 4.995568 5.089896 6.337878 18 S 5.276394 5.645403 4.091469 5.519811 6.236841 19 O 5.136625 5.075313 3.736568 5.820657 5.989289 11 12 13 14 15 11 C 0.000000 12 H 1.082149 0.000000 13 H 1.080638 1.800785 0.000000 14 C 2.944484 2.708714 4.024189 0.000000 15 H 2.707877 2.108608 3.728202 1.080500 0.000000 16 H 4.023460 3.729921 5.103455 1.079640 1.801865 17 O 3.158543 2.730185 3.754613 3.357596 3.119161 18 S 3.844192 3.511766 4.653903 2.937991 3.064183 19 O 4.712367 4.624932 5.510260 3.582673 4.056698 16 17 18 19 16 H 0.000000 17 O 3.979682 0.000000 18 S 3.234964 1.408821 0.000000 19 O 3.667484 2.629468 1.407303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076500 0.6711861 0.5806837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1278215692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000476 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) = -0.129354631208E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-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=1.81D-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 -0.000029404 0.000020623 -0.000008247 2 6 0.000011413 0.000016348 -0.000097403 3 6 -0.000042446 0.000032734 -0.000039654 4 6 -0.000099061 0.000056438 -0.000023476 5 6 -0.000170326 0.000016174 0.000141023 6 6 -0.000149933 -0.000032585 0.000136333 7 1 0.000001833 0.000006616 -0.000003483 8 1 0.000001719 0.000024136 -0.000023253 9 1 -0.000011527 -0.000020693 0.000029291 10 1 -0.000003029 -0.000009558 0.000030416 11 6 -0.000064950 0.000006081 -0.000130581 12 1 -0.000022920 -0.000000192 -0.000034776 13 1 -0.000006043 -0.000001786 -0.000006646 14 6 -0.000065625 0.000071839 -0.000009094 15 1 -0.000013027 0.000003709 0.000000526 16 1 -0.000002498 0.000008517 -0.000001849 17 8 0.000279487 -0.000116149 0.000135804 18 16 0.000294822 -0.000131913 -0.000010261 19 8 0.000091515 0.000049660 -0.000084671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294822 RMS 0.000082673 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 = 0.051087138 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.03751 # 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 -2.543530 -1.209419 -0.287374 2 6 0 -1.448262 -1.369661 0.480093 3 6 0 -0.659593 -0.223758 0.964255 4 6 0 -1.053186 1.123535 0.472762 5 6 0 -2.295335 1.214923 -0.313263 6 6 0 -2.992575 0.121907 -0.678113 7 1 0 -3.127623 -2.057938 -0.641720 8 1 0 -1.100939 -2.359170 0.777790 9 1 0 -2.615409 2.217477 -0.598218 10 1 0 -3.903018 0.188872 -1.271184 11 6 0 -0.313895 2.222499 0.698260 12 1 0 0.628530 2.216623 1.230235 13 1 0 -0.586138 3.205602 0.341714 14 6 0 0.366710 -0.417785 1.811969 15 1 0 0.955888 0.384752 2.231829 16 1 0 0.650215 -1.390383 2.185118 17 8 0 2.362635 1.005200 -0.485351 18 16 0 2.271915 -0.399671 -0.434182 19 8 0 1.876702 -1.454922 -1.277098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467250 1.472924 0.000000 4 C 2.870820 2.524315 1.487172 0.000000 5 C 2.437151 2.833200 2.525373 1.472794 0.000000 6 C 1.458337 2.439492 2.873963 2.467591 1.346827 7 H 1.089363 2.133645 3.469084 3.958173 3.392965 8 H 2.130157 1.090131 2.188503 3.496364 3.923152 9 H 3.441715 3.923333 3.496593 2.187292 1.090303 10 H 2.184332 3.394381 3.960714 3.469364 2.134254 11 C 4.209609 3.773327 2.484841 1.343548 2.442231 12 H 4.909466 4.211557 2.772267 2.144009 3.454674 13 H 4.870271 4.657836 3.486182 2.137828 2.704284 14 C 3.674700 2.444194 1.345200 2.487016 3.777410 15 H 4.597140 3.453474 2.141684 2.770650 4.211548 16 H 4.043015 2.703913 2.137082 3.486191 4.658948 17 O 5.386482 4.592928 3.570093 3.549623 4.665864 18 S 4.885259 3.951772 3.252740 3.768157 4.845752 19 O 4.536329 3.761699 3.601698 4.277231 5.046083 6 7 8 9 10 6 C 0.000000 7 H 2.184328 0.000000 8 H 3.442918 2.492628 0.000000 9 H 2.130739 4.306208 5.013254 0.000000 10 H 1.088634 2.458784 4.306096 2.495207 0.000000 11 C 3.671814 5.294785 4.649458 2.641561 4.571231 12 H 4.598046 5.990390 4.912602 3.723759 5.559119 13 H 4.042297 5.927153 5.605522 2.444955 4.764850 14 C 4.216227 4.573953 2.644333 4.652594 5.301362 15 H 4.911946 5.558694 3.724766 4.911437 5.993200 16 H 4.873914 4.765364 2.446562 5.606060 5.930599 17 O 5.430989 6.288895 4.991078 5.124771 6.367287 18 S 5.295886 5.652250 4.084686 5.546378 6.259134 19 O 5.153158 5.080414 3.729153 5.841785 6.008932 11 12 13 14 15 11 C 0.000000 12 H 1.082218 0.000000 13 H 1.080617 1.800824 0.000000 14 C 2.945279 2.710547 4.024736 0.000000 15 H 2.709520 2.113316 3.729287 1.080500 0.000000 16 H 4.024074 3.731322 5.103900 1.079613 1.801867 17 O 3.169632 2.723583 3.771084 3.359506 3.122012 18 S 3.852871 3.509416 4.665671 2.945392 3.074876 19 O 4.714253 4.617889 5.514220 3.591388 4.067539 16 17 18 19 16 H 0.000000 17 O 3.975249 0.000000 18 S 3.236071 1.408727 0.000000 19 O 3.673606 2.629676 1.407215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113740 0.6676447 0.5774442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370350212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129776695626E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=6.31D-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 -0.000032056 0.000023041 -0.000002815 2 6 0.000004535 0.000014059 -0.000097992 3 6 -0.000038180 0.000027760 -0.000042585 4 6 -0.000086096 0.000059270 -0.000030202 5 6 -0.000155283 0.000017110 0.000140811 6 6 -0.000146740 -0.000031762 0.000138182 7 1 0.000000674 0.000006477 -0.000002926 8 1 0.000000176 0.000024413 -0.000023319 9 1 -0.000008978 -0.000021024 0.000029397 10 1 -0.000000575 -0.000009556 0.000032057 11 6 -0.000050598 -0.000010255 -0.000144421 12 1 -0.000025520 -0.000002377 -0.000038125 13 1 -0.000004195 -0.000002437 -0.000008113 14 6 -0.000061045 0.000062440 -0.000013602 15 1 -0.000012150 0.000002912 -0.000000093 16 1 -0.000002475 0.000007378 -0.000002045 17 8 0.000248523 -0.000105184 0.000142763 18 16 0.000278203 -0.000117910 0.000000718 19 8 0.000091780 0.000055645 -0.000077692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278203 RMS 0.000078657 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 = 0.058124706 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.30323 # 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 -2.546664 -1.209648 -0.287670 2 6 0 -1.446833 -1.368866 0.473452 3 6 0 -0.662211 -0.221566 0.960957 4 6 0 -1.059206 1.125265 0.470887 5 6 0 -2.308702 1.215854 -0.303591 6 6 0 -3.004461 0.121766 -0.668056 7 1 0 -3.128216 -2.058963 -0.644241 8 1 0 -1.092965 -2.358248 0.763700 9 1 0 -2.635047 2.218512 -0.580849 10 1 0 -3.920079 0.187828 -1.253205 11 6 0 -0.316420 2.223735 0.686784 12 1 0 0.631825 2.217568 1.208478 13 1 0 -0.591391 3.206591 0.331717 14 6 0 0.362411 -0.413558 1.811027 15 1 0 0.948162 0.390307 2.233136 16 1 0 0.648066 -1.385709 2.183625 17 8 0 2.376321 1.001411 -0.476875 18 16 0 2.279828 -0.403266 -0.433658 19 8 0 1.881618 -1.452764 -1.282189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467090 1.472953 0.000000 4 C 2.870498 2.524075 1.487188 0.000000 5 C 2.437199 2.833265 2.525112 1.472842 0.000000 6 C 1.458402 2.439514 2.873621 2.467432 1.346828 7 H 1.089349 2.133663 3.468987 3.957729 3.392944 8 H 2.130235 1.090111 2.188576 3.495961 3.923179 9 H 3.441808 3.923351 3.496173 2.187376 1.090273 10 H 2.184369 3.394346 3.960280 3.469276 2.134278 11 C 4.208523 3.772284 2.484802 1.343495 2.442510 12 H 4.907856 4.209940 2.772214 2.144003 3.454921 13 H 4.869281 4.656896 3.486147 2.137788 2.704775 14 C 3.674371 2.444399 1.345114 2.486955 3.776431 15 H 4.596534 3.453575 2.141525 2.770417 4.209949 16 H 4.042844 2.704363 2.137048 3.486150 4.657988 17 O 5.400033 4.597591 3.577109 3.566011 4.693128 18 S 4.895568 3.955153 3.260914 3.782030 4.867553 19 O 4.545091 3.764027 3.608132 4.285785 5.063394 6 7 8 9 10 6 C 0.000000 7 H 2.184367 0.000000 8 H 3.442995 2.492814 0.000000 9 H 2.130825 4.306277 5.013238 0.000000 10 H 1.088632 2.458851 4.306156 2.495405 0.000000 11 C 3.671435 5.293328 4.647957 2.642528 4.571087 12 H 4.597428 5.988254 4.910276 3.724801 5.558737 13 H 4.042104 5.925710 5.604072 2.446551 4.764985 14 C 4.215241 4.573858 2.645152 4.651195 5.300085 15 H 4.910424 5.558334 3.725586 4.909199 5.991272 16 H 4.872938 4.765543 2.448102 5.604601 5.929230 17 O 5.455561 6.300303 4.986208 5.158096 6.396034 18 S 5.315479 5.659737 4.078156 5.572376 6.281711 19 O 5.170114 5.086541 3.722057 5.862628 6.029268 11 12 13 14 15 11 C 0.000000 12 H 1.082299 0.000000 13 H 1.080597 1.800871 0.000000 14 C 2.946192 2.712650 4.025367 0.000000 15 H 2.711426 2.118697 3.730560 1.080499 0.000000 16 H 4.024780 3.732932 5.104414 1.079586 1.801872 17 O 3.177897 2.713432 3.784700 3.360426 3.123659 18 S 3.859666 3.504467 4.675550 2.952153 3.084621 19 O 4.714326 4.608333 5.516345 3.599434 4.077470 16 17 18 19 16 H 0.000000 17 O 3.970323 0.000000 18 S 3.236976 1.408650 0.000000 19 O 3.679404 2.629873 1.407132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156729 0.6642379 0.5743356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7648248394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO 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) = -0.130182474109E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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 -0.000034580 0.000024861 0.000002612 2 6 -0.000002402 0.000011930 -0.000098526 3 6 -0.000034506 0.000023465 -0.000045402 4 6 -0.000073886 0.000062848 -0.000036357 5 6 -0.000141278 0.000018019 0.000140715 6 6 -0.000143927 -0.000030407 0.000140011 7 1 -0.000000402 0.000006215 -0.000002355 8 1 -0.000001232 0.000024334 -0.000023265 9 1 -0.000006700 -0.000021008 0.000029378 10 1 0.000001779 -0.000009433 0.000033580 11 6 -0.000038733 -0.000026254 -0.000157212 12 1 -0.000028266 -0.000004509 -0.000041136 13 1 -0.000002625 -0.000003098 -0.000009486 14 6 -0.000056760 0.000053827 -0.000017943 15 1 -0.000011242 0.000002310 -0.000000658 16 1 -0.000002455 0.000006301 -0.000002234 17 8 0.000220768 -0.000095265 0.000149382 18 16 0.000264025 -0.000105234 0.000010591 19 8 0.000092421 0.000061101 -0.000071694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264025 RMS 0.000075611 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 = 0.064855007 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.56895 # 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 -2.550239 -1.209735 -0.287665 2 6 0 -1.445671 -1.368176 0.466723 3 6 0 -0.664651 -0.219706 0.957337 4 6 0 -1.064677 1.126698 0.468519 5 6 0 -2.321728 1.216769 -0.293787 6 6 0 -3.016481 0.121793 -0.657512 7 1 0 -3.129627 -2.059653 -0.646274 8 1 0 -1.085461 -2.357436 0.749394 9 1 0 -2.654076 2.219555 -0.563213 10 1 0 -3.937432 0.187118 -1.234306 11 6 0 -0.317882 2.224371 0.674036 12 1 0 0.636369 2.217602 1.184847 13 1 0 -0.595278 3.206997 0.320282 14 6 0 0.358302 -0.409859 1.809692 15 1 0 0.940807 0.395215 2.233984 16 1 0 0.645862 -1.381599 2.181824 17 8 0 2.388867 0.997956 -0.467746 18 16 0 2.287601 -0.406554 -0.432836 19 8 0 1.886721 -1.450242 -1.287128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466906 1.472982 0.000000 4 C 2.870126 2.523797 1.487201 0.000000 5 C 2.437248 2.833336 2.524812 1.472888 0.000000 6 C 1.458470 2.439540 2.873232 2.467249 1.346830 7 H 1.089335 2.133685 3.468873 3.957223 3.392918 8 H 2.130325 1.090088 2.188655 3.495499 3.923204 9 H 3.441909 3.923369 3.495694 2.187463 1.090241 10 H 2.184407 3.394306 3.959785 3.469171 2.134305 11 C 4.207299 3.771111 2.484757 1.343438 2.442814 12 H 4.906058 4.208135 2.772163 2.144005 3.455194 13 H 4.868161 4.655837 3.486108 2.137745 2.705312 14 C 3.674006 2.444638 1.345028 2.486890 3.775328 15 H 4.595865 3.453698 2.141366 2.770180 4.208172 16 H 4.042645 2.704859 2.137010 3.486103 4.656905 17 O 5.413048 4.601683 3.582950 3.580521 4.718881 18 S 4.906207 3.958692 3.268529 3.794874 4.888806 19 O 4.554490 3.766639 3.614048 4.293444 5.080425 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.443080 2.493026 0.000000 9 H 2.130924 4.306352 5.013217 0.000000 10 H 1.088627 2.458925 4.306224 2.495630 0.000000 11 C 3.671006 5.291690 4.646269 2.643597 4.570920 12 H 4.596740 5.985870 4.907678 3.725955 5.558311 13 H 4.041879 5.924083 5.602440 2.448316 4.765124 14 C 4.214132 4.573755 2.646080 4.649615 5.298645 15 H 4.908730 5.557939 3.726507 4.906700 5.989120 16 H 4.871835 4.765733 2.449815 5.602957 5.927682 17 O 5.479184 6.311467 4.981068 5.189671 6.423949 18 S 5.335065 5.667861 4.071997 5.597643 6.304430 19 O 5.187399 5.093704 3.715413 5.883052 6.050165 11 12 13 14 15 11 C 0.000000 12 H 1.082391 0.000000 13 H 1.080576 1.800925 0.000000 14 C 2.947220 2.715015 4.026078 0.000000 15 H 2.713586 2.124728 3.732015 1.080499 0.000000 16 H 4.025574 3.734743 5.104996 1.079561 1.801882 17 O 3.183433 2.699972 3.795520 3.360337 3.124023 18 S 3.864644 3.497093 4.683581 2.958232 3.093317 19 O 4.712665 4.596425 5.516699 3.606766 4.086403 16 17 18 19 16 H 0.000000 17 O 3.964918 0.000000 18 S 3.237664 1.408588 0.000000 19 O 3.684844 2.630059 1.407055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205108 0.6609736 0.5713675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6111918867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\ENDO IRC PM6.chk" B after Tr= -0.000420 0.000109 -0.000182 Rot= 1.000000 0.000046 -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) = -0.130576196782E-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 -0.000037046 0.000026093 0.000008045 2 6 -0.000009314 0.000010003 -0.000098823 3 6 -0.000031400 0.000019767 -0.000048170 4 6 -0.000062560 0.000066568 -0.000041979 5 6 -0.000128401 0.000018762 0.000140428 6 6 -0.000141397 -0.000028443 0.000141751 7 1 -0.000001384 0.000005858 -0.000001758 8 1 -0.000002480 0.000023885 -0.000023068 9 1 -0.000004722 -0.000020640 0.000029174 10 1 0.000003947 -0.000009170 0.000034893 11 6 -0.000029143 -0.000041384 -0.000168720 12 1 -0.000030887 -0.000006504 -0.000043634 13 1 -0.000001326 -0.000003753 -0.000010744 14 6 -0.000052562 0.000045910 -0.000022292 15 1 -0.000010287 0.000001874 -0.000001190 16 1 -0.000002428 0.000005308 -0.000002438 17 8 0.000195976 -0.000086523 0.000155580 18 16 0.000252039 -0.000093642 0.000019518 19 8 0.000093375 0.000066030 -0.000066572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252039 RMS 0.000073384 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070798700 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.83469 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 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 -9.83469 2 -0.00761 -9.56895 3 -0.00757 -9.30323 4 -0.00753 -9.03751 5 -0.00748 -8.77179 6 -0.00744 -8.50606 7 -0.00739 -8.24031 8 -0.00733 -7.97455 9 -0.00727 -7.70877 10 -0.00721 -7.44298 11 -0.00714 -7.17718 12 -0.00706 -6.91137 13 -0.00698 -6.64555 14 -0.00688 -6.37973 15 -0.00678 -6.11390 16 -0.00667 -5.84808 17 -0.00655 -5.58225 18 -0.00642 -5.31642 19 -0.00627 -5.05059 20 -0.00611 -4.78476 21 -0.00593 -4.51893 22 -0.00574 -4.25311 23 -0.00552 -3.98728 24 -0.00529 -3.72145 25 -0.00502 -3.45562 26 -0.00474 -3.18979 27 -0.00442 -2.92396 28 -0.00407 -2.65813 29 -0.00368 -2.39230 30 -0.00327 -2.12648 31 -0.00282 -1.86065 32 -0.00234 -1.59482 33 -0.00184 -1.32899 34 -0.00134 -1.06317 35 -0.00086 -0.79735 36 -0.00044 -0.53155 37 -0.00012 -0.26577 38 0.00000 0.00000 39 -0.00018 0.26579 40 -0.00081 0.53152 41 -0.00208 0.79730 42 -0.00418 1.06311 43 -0.00725 1.32893 44 -0.01132 1.59476 45 -0.01628 1.86060 46 -0.02193 2.12644 47 -0.02800 2.39228 48 -0.03420 2.65811 49 -0.04023 2.92393 50 -0.04578 3.18971 51 -0.05059 3.45535 52 -0.05448 3.72062 53 -0.05744 3.98524 54 -0.05965 4.24967 55 -0.06133 4.51428 56 -0.06264 4.77892 57 -0.06371 5.04396 58 -0.06463 5.30937 59 -0.06543 5.57494 60 -0.06614 5.84058 61 -0.06677 6.10624 62 -0.06733 6.37191 63 -0.06784 6.63760 64 -0.06829 6.90332 65 -0.06870 7.16905 66 -0.06907 7.43481 67 -0.06941 7.70060 68 -0.06972 7.96640 69 -0.07000 8.23222 70 -0.07025 8.49805 71 -0.07047 8.76388 72 -0.07067 9.02972 73 -0.07085 9.29557 74 -0.07101 9.56142 75 -0.07115 9.82728 76 -0.07127 10.09313 77 -0.07138 10.35898 78 -0.07147 10.62483 79 -0.07155 10.89067 80 -0.07161 11.15651 81 -0.07167 11.42234 82 -0.07172 11.68817 83 -0.07176 11.95401 84 -0.07180 12.21985 -------------------------------------------------------------------------- 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 -2.550239 -1.209735 -0.287665 2 6 0 -1.445671 -1.368176 0.466723 3 6 0 -0.664651 -0.219706 0.957337 4 6 0 -1.064677 1.126698 0.468519 5 6 0 -2.321728 1.216769 -0.293787 6 6 0 -3.016481 0.121793 -0.657512 7 1 0 -3.129627 -2.059653 -0.646274 8 1 0 -1.085461 -2.357436 0.749394 9 1 0 -2.654076 2.219555 -0.563213 10 1 0 -3.937432 0.187118 -1.234306 11 6 0 -0.317882 2.224371 0.674036 12 1 0 0.636369 2.217602 1.184847 13 1 0 -0.595278 3.206997 0.320282 14 6 0 0.358302 -0.409859 1.809692 15 1 0 0.940807 0.395215 2.233984 16 1 0 0.645862 -1.381599 2.181824 17 8 0 2.388867 0.997956 -0.467746 18 16 0 2.287601 -0.406554 -0.432836 19 8 0 1.886721 -1.450242 -1.287128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466906 1.472982 0.000000 4 C 2.870126 2.523797 1.487201 0.000000 5 C 2.437248 2.833336 2.524812 1.472888 0.000000 6 C 1.458470 2.439540 2.873232 2.467249 1.346830 7 H 1.089335 2.133685 3.468873 3.957223 3.392918 8 H 2.130325 1.090088 2.188655 3.495499 3.923204 9 H 3.441909 3.923369 3.495694 2.187463 1.090241 10 H 2.184407 3.394306 3.959785 3.469171 2.134305 11 C 4.207299 3.771111 2.484757 1.343438 2.442814 12 H 4.906058 4.208135 2.772163 2.144005 3.455194 13 H 4.868161 4.655837 3.486108 2.137745 2.705312 14 C 3.674006 2.444638 1.345028 2.486890 3.775328 15 H 4.595865 3.453698 2.141366 2.770180 4.208172 16 H 4.042645 2.704859 2.137010 3.486103 4.656905 17 O 5.413048 4.601683 3.582950 3.580521 4.718881 18 S 4.906207 3.958692 3.268529 3.794874 4.888806 19 O 4.554490 3.766639 3.614048 4.293444 5.080425 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.443080 2.493026 0.000000 9 H 2.130924 4.306352 5.013217 0.000000 10 H 1.088627 2.458925 4.306224 2.495630 0.000000 11 C 3.671006 5.291690 4.646269 2.643597 4.570920 12 H 4.596740 5.985870 4.907678 3.725955 5.558311 13 H 4.041879 5.924083 5.602440 2.448316 4.765124 14 C 4.214132 4.573755 2.646080 4.649615 5.298645 15 H 4.908730 5.557939 3.726507 4.906700 5.989120 16 H 4.871835 4.765733 2.449815 5.602957 5.927682 17 O 5.479184 6.311467 4.981068 5.189671 6.423949 18 S 5.335065 5.667861 4.071997 5.597643 6.304430 19 O 5.187399 5.093704 3.715413 5.883052 6.050165 11 12 13 14 15 11 C 0.000000 12 H 1.082391 0.000000 13 H 1.080576 1.800925 0.000000 14 C 2.947220 2.715015 4.026078 0.000000 15 H 2.713586 2.124728 3.732015 1.080499 0.000000 16 H 4.025574 3.734743 5.104996 1.079561 1.801882 17 O 3.183433 2.699972 3.795520 3.360337 3.124023 18 S 3.864644 3.497093 4.683581 2.958232 3.093317 19 O 4.712665 4.596425 5.516699 3.606766 4.086403 16 17 18 19 16 H 0.000000 17 O 3.964918 0.000000 18 S 3.237664 1.408588 0.000000 19 O 3.684844 2.630059 1.407055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205108 0.6609736 0.5713675 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -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 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42681 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 4.110237 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194929 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901496 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984092 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148149 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155987 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843954 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317293 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834809 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 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 0.843923 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428325 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834482 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839114 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582256 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855100 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.571771 Mulliken charges: 1 1 C -0.110237 2 C -0.194929 3 C 0.098504 4 C 0.015908 5 C -0.148149 6 C -0.155987 7 H 0.146371 8 H 0.156046 9 H 0.150431 10 H 0.149115 11 C -0.317293 12 H 0.165191 13 H 0.156077 14 C -0.428325 15 H 0.165518 16 H 0.160886 17 O -0.582256 18 S 1.144900 19 O -0.571771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036134 2 C -0.038883 3 C 0.098504 4 C 0.015908 5 C 0.002282 6 C -0.006872 11 C 0.003975 14 C -0.101921 17 O -0.582256 18 S 1.144900 19 O -0.571771 APT charges: 1 1 C -0.110237 2 C -0.194929 3 C 0.098504 4 C 0.015908 5 C -0.148149 6 C -0.155987 7 H 0.146371 8 H 0.156046 9 H 0.150431 10 H 0.149115 11 C -0.317293 12 H 0.165191 13 H 0.156077 14 C -0.428325 15 H 0.165518 16 H 0.160886 17 O -0.582256 18 S 1.144900 19 O -0.571771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036134 2 C -0.038883 3 C 0.098504 4 C 0.015908 5 C 0.002282 6 C -0.006872 11 C 0.003975 14 C -0.101921 17 O -0.582256 18 S 1.144900 19 O -0.571771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.2629 Z= 1.4869 Tot= 1.5153 N-N= 3.286111918867D+02 E-N=-5.858626873981D+02 KE=-3.419242721079D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 17.860 120.037 35.000 10.036 44.930 This type of calculation cannot be archived. THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 6 minutes 3.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 13 14:22:49 2017.