Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1152. 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 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58486 -0.60661 0.64629 C 0.88525 0.81531 0.51374 H 1.33782 -2.61444 0.2362 C 1.56609 -1.55523 0.12466 C 2.13009 1.19759 -0.14352 C 3.0105 0.27205 -0.59304 C 2.7191 -1.1392 -0.45114 H 2.32718 2.26515 -0.24821 H 3.94737 0.55369 -1.0684 H 3.45839 -1.84836 -0.82395 O -3.25489 -0.65166 -0.16781 O -1.45966 1.18675 -0.55311 S -1.98402 -0.16843 -0.60394 C -0.63139 -1.04478 1.10539 H -0.88919 -2.09605 1.12517 H -1.24701 -0.46943 1.78903 C -0.04323 1.76532 0.85128 H 0.0658 2.80483 0.56475 H -0.86723 1.59208 1.53386 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 = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584863 -0.606611 0.646287 2 6 0 0.885249 0.815314 0.513742 3 1 0 1.337815 -2.614435 0.236204 4 6 0 1.566091 -1.555227 0.124655 5 6 0 2.130089 1.197594 -0.143519 6 6 0 3.010495 0.272047 -0.593043 7 6 0 2.719095 -1.139198 -0.451142 8 1 0 2.327184 2.265154 -0.248206 9 1 0 3.947369 0.553690 -1.068404 10 1 0 3.458391 -1.848358 -0.823948 11 8 0 -3.254886 -0.651663 -0.167806 12 8 0 -1.459664 1.186753 -0.553112 13 16 0 -1.984020 -0.168434 -0.603936 14 6 0 -0.631386 -1.044780 1.105387 15 1 0 -0.889191 -2.096047 1.125169 16 1 0 -1.247008 -0.469426 1.789025 17 6 0 -0.043232 1.765317 0.851280 18 1 0 0.065801 2.804830 0.564752 19 1 0 -0.867229 1.592079 1.533859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459339 0.000000 3 H 2.183223 3.470594 0.000000 4 C 1.461089 2.496878 1.089254 0.000000 5 C 2.503332 1.458683 3.911963 2.822771 0.000000 6 C 2.862109 2.456986 3.437628 2.437278 1.354188 7 C 2.458240 2.848528 2.134644 1.354268 2.429435 8 H 3.476037 2.182150 5.002389 3.913259 1.090638 9 H 3.948786 3.456619 4.306831 3.397264 2.138348 10 H 3.458423 3.937718 2.491513 2.136954 3.391931 11 O 3.925360 4.444912 5.010848 4.913632 5.693707 12 O 2.972340 2.602837 4.785179 4.139205 3.613061 13 S 2.890366 3.232595 4.209910 3.880377 4.359347 14 C 1.371870 2.471877 2.664029 2.459938 3.770113 15 H 2.149554 3.463886 2.453271 2.705905 4.644749 16 H 2.163428 2.797038 3.700490 3.444215 4.233021 17 C 2.462228 1.370589 4.633340 3.760840 2.456676 18 H 3.451667 2.152271 5.576235 4.631917 2.710376 19 H 2.780394 2.171447 4.923504 4.220478 3.457330 6 7 8 9 10 6 C 0.000000 7 C 1.447986 0.000000 8 H 2.135018 3.432840 0.000000 9 H 1.087669 2.180720 2.495362 0.000000 10 H 2.179460 1.090161 4.304891 2.463472 0.000000 11 O 6.347367 6.000535 6.298713 7.357746 6.850598 12 O 4.562960 4.783563 3.949194 5.468300 5.785544 13 S 5.013913 4.804687 4.963404 5.993210 5.700034 14 C 4.228711 3.695595 4.641230 5.314647 4.592858 15 H 4.875210 4.052165 5.590286 5.935081 4.770941 16 H 4.934609 4.604011 4.939948 6.016080 5.556065 17 C 3.693396 4.214613 2.660372 4.591092 5.303433 18 H 4.052987 4.860799 2.462926 4.775081 5.923708 19 H 4.615511 4.925629 3.719282 5.570492 6.008897 11 12 13 14 15 11 O 0.000000 12 O 2.598279 0.000000 13 S 1.427873 1.453982 0.000000 14 C 2.942501 2.901104 2.349337 0.000000 15 H 3.058520 3.730796 2.811431 1.082597 0.000000 16 H 2.809621 2.876414 2.521913 1.085073 1.792940 17 C 4.146691 2.076856 3.102210 2.882211 3.962423 18 H 4.848809 2.488943 3.795774 3.949412 5.024408 19 H 3.692011 2.206970 2.986100 2.681834 3.710766 16 17 18 19 16 H 0.000000 17 C 2.706015 0.000000 18 H 3.734041 1.083778 0.000000 19 H 2.111669 1.083926 1.811209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113664 0.6908275 0.5919129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3152399603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776439536E-02 A.U. after 21 cycles NFock= 20 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10167 -1.08056 -1.01844 -0.99241 Alpha occ. eigenvalues -- -0.90567 -0.84890 -0.77589 -0.74770 -0.71677 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59374 -0.56143 -0.54491 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51861 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44369 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40139 -0.38037 -0.34388 -0.31282 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02280 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13866 0.14013 0.15609 Alpha virt. eigenvalues -- 0.16551 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27918 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29982 0.33103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.795411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142777 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259829 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221201 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.055076 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856691 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858734 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633141 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.638799 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.801835 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.543563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.823315 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821425 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.088905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852241 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852419 Mulliken charges: 1 1 C 0.204589 2 C -0.142777 3 H 0.160589 4 C -0.259829 5 C -0.069710 6 C -0.221201 7 C -0.055076 8 H 0.143309 9 H 0.154485 10 H 0.141266 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.543563 15 H 0.176685 16 H 0.178575 17 C -0.088905 18 H 0.147759 19 H 0.147581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.204589 2 C -0.142777 4 C -0.099240 5 C 0.073599 6 C -0.066716 7 C 0.086190 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.188303 17 C 0.206434 APT charges: 1 1 C 0.204589 2 C -0.142777 3 H 0.160589 4 C -0.259829 5 C -0.069710 6 C -0.221201 7 C -0.055076 8 H 0.143309 9 H 0.154485 10 H 0.141266 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.543563 15 H 0.176685 16 H 0.178575 17 C -0.088905 18 H 0.147759 19 H 0.147581 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.204589 2 C -0.142777 4 C -0.099240 5 C 0.073599 6 C -0.066716 7 C 0.086190 11 O -0.633141 12 O -0.638799 13 S 1.198165 14 C -0.188303 17 C 0.206434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8192 Y= 0.5605 Z= -0.3817 Tot= 2.8997 N-N= 3.373152399603D+02 E-N=-6.031475076258D+02 KE=-3.430469361339D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.280 14.943 106.615 -18.792 -1.828 37.931 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013400 0.000005975 -0.000020476 2 6 0.000014784 0.000007737 0.000014335 3 1 -0.000000216 0.000000607 -0.000000144 4 6 0.000000217 -0.000002000 -0.000001180 5 6 -0.000003495 -0.000001715 -0.000002095 6 6 0.000001464 0.000000208 -0.000000854 7 6 -0.000000030 0.000000594 0.000000527 8 1 0.000000072 -0.000000111 -0.000000277 9 1 -0.000000271 -0.000000172 0.000000456 10 1 0.000000139 -0.000000200 -0.000000247 11 8 0.000000222 -0.000001523 -0.000003241 12 8 0.000021365 0.000011804 -0.000002864 13 16 0.000023664 -0.000023658 0.000050478 14 6 -0.000011424 -0.000002148 -0.000000815 15 1 -0.000005796 0.000007877 -0.000008681 16 1 -0.000006018 -0.000001192 -0.000011159 17 6 -0.000035231 -0.000005444 -0.000026881 18 1 0.000009742 0.000003841 0.000005068 19 1 0.000004212 -0.000000480 0.000008050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050478 RMS 0.000011930 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 0.2695 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632586 -0.604215 0.661439 2 6 0 0.931524 0.813239 0.528666 3 1 0 1.385111 -2.612416 0.255954 4 6 0 1.612702 -1.553181 0.144146 5 6 0 2.174833 1.198277 -0.124616 6 6 0 3.057686 0.272622 -0.573805 7 6 0 2.766991 -1.136860 -0.432207 8 1 0 2.372054 2.265784 -0.228939 9 1 0 3.994664 0.556114 -1.047697 10 1 0 3.505757 -1.847014 -0.804330 11 8 0 -3.206310 -0.647746 -0.148532 12 8 0 -1.399674 1.190801 -0.522302 13 16 0 -1.930345 -0.169226 -0.579631 14 6 0 -0.594431 -1.039631 1.109390 15 1 0 -0.849224 -2.091820 1.129722 16 1 0 -1.197399 -0.471333 1.810828 17 6 0 -0.012075 1.760902 0.853966 18 1 0 0.092745 2.798652 0.557899 19 1 0 -0.818424 1.591124 1.559466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454705 0.000000 3 H 2.182564 3.466298 0.000000 4 C 1.459026 2.492349 1.089164 0.000000 5 C 2.499076 1.456313 3.910227 2.821125 0.000000 6 C 2.859332 2.455255 3.436488 2.436594 1.355743 7 C 2.456717 2.845189 2.135514 1.355687 2.428606 8 H 3.472091 2.181509 5.000602 3.911560 1.090574 9 H 3.946021 3.454542 4.306838 3.397552 2.139215 10 H 3.456609 3.934527 2.491422 2.137663 3.392222 11 O 3.923655 4.440129 5.010458 4.912062 5.689031 12 O 2.958615 2.584873 4.777570 4.128923 3.596569 13 S 2.880640 3.222399 4.202336 3.871998 4.350815 14 C 1.376887 2.469596 2.668444 2.463101 3.768265 15 H 2.151284 3.460015 2.454943 2.706025 4.641446 16 H 2.165086 2.797566 3.697463 3.441641 4.231487 17 C 2.458950 1.376323 4.629866 3.758576 2.461043 18 H 3.446977 2.155521 5.571449 4.628166 2.713322 19 H 2.780538 2.174849 4.921835 4.219023 3.456883 6 7 8 9 10 6 C 0.000000 7 C 1.446096 0.000000 8 H 2.135819 3.431513 0.000000 9 H 1.087598 2.179948 2.495236 0.000000 10 H 2.178707 1.090216 4.304819 2.464403 0.000000 11 O 6.345517 6.000002 6.293907 7.356073 6.849830 12 O 4.551238 4.773596 3.932885 5.456900 5.776774 13 S 5.007567 4.798230 4.956097 5.987565 5.693564 14 C 4.230025 3.699342 4.638634 5.315940 4.596274 15 H 4.874068 4.053219 5.586708 5.934304 4.771410 16 H 4.934136 4.603316 4.938973 6.015341 5.554389 17 C 3.698235 4.215979 2.666769 4.595845 5.304918 18 H 4.056163 4.860058 2.469475 4.778272 5.923389 19 H 4.616657 4.925835 3.719234 5.570849 6.008899 11 12 13 14 15 11 O 0.000000 12 O 2.604591 0.000000 13 S 1.429306 1.461018 0.000000 14 C 2.925381 2.878483 2.322728 0.000000 15 H 3.045511 3.715883 2.790534 1.082790 0.000000 16 H 2.811750 2.871777 2.518487 1.085610 1.791957 17 C 4.124285 2.035819 3.075770 2.871823 3.952257 18 H 4.822911 2.445268 3.767648 3.938118 5.013084 19 H 3.692126 2.198151 2.985120 2.678360 3.708060 16 17 18 19 16 H 0.000000 17 C 2.702490 0.000000 18 H 3.731904 1.084236 0.000000 19 H 2.111997 1.084782 1.814246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253695 0.6934696 0.5933225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6685587950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.089564 0.001993 0.034230 Rot= 1.000000 0.000041 0.000020 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392799684562E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.64D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000434518 0.000348411 -0.000550459 2 6 0.000253646 -0.000746154 -0.000488508 3 1 -0.000004200 0.000009599 0.000009921 4 6 -0.000267906 0.000149441 0.000259635 5 6 -0.000486319 -0.000003980 0.000211056 6 6 0.000016880 -0.000253910 0.000087373 7 6 0.000160395 0.000282875 0.000023080 8 1 -0.000025681 -0.000005816 0.000005797 9 1 -0.000006161 0.000011738 0.000018831 10 1 -0.000005141 0.000003104 0.000008543 11 8 0.000128607 0.000377482 0.000180761 12 8 0.002321609 0.001055715 0.002082052 13 16 0.001745784 -0.001103661 0.001915158 14 6 -0.001718921 0.000533758 -0.001643320 15 1 -0.000052705 0.000027827 -0.000095723 16 1 0.000111615 -0.000118010 0.000032248 17 6 -0.002653341 -0.000554871 -0.001948481 18 1 -0.000144427 -0.000070871 -0.000169441 19 1 0.000191749 0.000057323 0.000061477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653341 RMS 0.000819540 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 = 0.000003649 at pt 43 Maximum DWI gradient std dev = 0.069861625 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 0.26933 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633676 -0.602481 0.658221 2 6 0 0.931227 0.809494 0.525508 3 1 0 1.384611 -2.611316 0.257094 4 6 0 1.611610 -1.552040 0.145570 5 6 0 2.172174 1.197796 -0.123436 6 6 0 3.057547 0.271628 -0.573011 7 6 0 2.767564 -1.135435 -0.431808 8 1 0 2.369746 2.265146 -0.227854 9 1 0 3.994230 0.557330 -1.045993 10 1 0 3.505258 -1.846980 -0.803571 11 8 0 -3.205729 -0.645711 -0.147473 12 8 0 -1.386741 1.195313 -0.509969 13 16 0 -1.924891 -0.171553 -0.574039 14 6 0 -0.605384 -1.035074 1.095829 15 1 0 -0.855161 -2.088631 1.118795 16 1 0 -1.193112 -0.475317 1.817240 17 6 0 -0.029509 1.755279 0.838322 18 1 0 0.074999 2.791897 0.536354 19 1 0 -0.814776 1.590516 1.569327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449077 0.000000 3 H 2.181794 3.461148 0.000000 4 C 1.456306 2.486789 1.089051 0.000000 5 C 2.493785 1.453223 3.908247 2.819254 0.000000 6 C 2.855722 2.453015 3.434990 2.435746 1.357862 7 C 2.454726 2.841010 2.136673 1.357629 2.427663 8 H 3.467326 2.180783 4.998555 3.909619 1.090493 9 H 3.942440 3.451839 4.306793 3.397962 2.140372 10 H 3.454214 3.930514 2.491257 2.138635 3.392691 11 O 3.923269 4.436770 5.009840 4.910607 5.685151 12 O 2.945983 2.567887 4.770660 4.119197 3.579845 13 S 2.872356 3.213855 4.194762 3.863990 4.343282 14 C 1.383440 2.467563 2.673592 2.466841 3.766582 15 H 2.153464 3.455763 2.456075 2.705560 4.637726 16 H 2.167176 2.798593 3.693400 3.438063 4.229738 17 C 2.455867 1.383970 4.626523 3.756533 2.466409 18 H 3.442204 2.159436 5.566667 4.624248 2.715626 19 H 2.781612 2.179008 4.920839 4.217830 3.455654 6 7 8 9 10 6 C 0.000000 7 C 1.443556 0.000000 8 H 2.136894 3.429840 0.000000 9 H 1.087526 2.178850 2.494982 0.000000 10 H 2.177637 1.090273 4.304697 2.465476 0.000000 11 O 6.344385 6.000076 6.290109 7.354866 6.849150 12 O 4.539698 4.764110 3.916034 5.445107 5.768310 13 S 5.002109 4.792539 4.949874 5.982475 5.687376 14 C 4.231968 3.704122 4.636268 5.317856 4.600465 15 H 4.872608 4.054268 5.582908 5.933297 4.771492 16 H 4.933491 4.602274 4.938269 6.014398 5.552008 17 C 3.704456 4.218184 2.674531 4.601760 5.307227 18 H 4.059315 4.859133 2.475347 4.780950 5.922943 19 H 4.617787 4.926308 3.718355 5.570809 6.009136 11 12 13 14 15 11 O 0.000000 12 O 2.613330 0.000000 13 S 1.430850 1.470386 0.000000 14 C 2.908470 2.857224 2.296786 0.000000 15 H 3.034901 3.704017 2.772219 1.083005 0.000000 16 H 2.817758 2.871306 2.519125 1.085904 1.790201 17 C 4.101819 1.993371 3.049577 2.860771 3.941575 18 H 4.800828 2.404278 3.743604 3.927039 5.002398 19 H 3.696589 2.192442 2.988522 2.676148 3.706850 16 17 18 19 16 H 0.000000 17 C 2.699595 0.000000 18 H 3.731415 1.084750 0.000000 19 H 2.114773 1.085431 1.817153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385349 0.6958656 0.5945792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9854125632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000205 -0.000075 -0.000121 Rot= 1.000000 0.000029 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465482660837E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.24D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805528 0.000669023 -0.001183202 2 6 0.000320655 -0.001536030 -0.001150347 3 1 -0.000012482 0.000025877 0.000025817 4 6 -0.000521082 0.000382465 0.000575530 5 6 -0.001009560 -0.000077495 0.000505188 6 6 0.000018955 -0.000517698 0.000224131 7 6 0.000318227 0.000590371 0.000061253 8 1 -0.000060241 -0.000016264 0.000024757 9 1 -0.000012352 0.000031113 0.000040217 10 1 -0.000016435 0.000003512 0.000016144 11 8 0.000241829 0.000824125 0.000461081 12 8 0.005738063 0.002462179 0.005313446 13 16 0.004352790 -0.002429417 0.004606590 14 6 -0.003920626 0.001445400 -0.004147863 15 1 -0.000135993 0.000072992 -0.000248403 16 1 0.000220008 -0.000200494 0.000140239 17 6 -0.006197711 -0.001633765 -0.004944714 18 1 -0.000427917 -0.000160545 -0.000505468 19 1 0.000298346 0.000064650 0.000185604 ------------------------------------------------------------------- Cartesian Forces: Max 0.006197711 RMS 0.001983772 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 = 0.000005284 at pt 68 Maximum DWI gradient std dev = 0.038213851 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 0.53861 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635456 -0.600649 0.654923 2 6 0 0.931563 0.805386 0.522266 3 1 0 1.384086 -2.610232 0.258004 4 6 0 1.610410 -1.550864 0.147149 5 6 0 2.169522 1.197361 -0.121992 6 6 0 3.057539 0.270310 -0.572307 7 6 0 2.768334 -1.133852 -0.431565 8 1 0 2.367615 2.264472 -0.226860 9 1 0 3.993717 0.558495 -1.044659 10 1 0 3.504627 -1.847027 -0.803134 11 8 0 -3.205397 -0.644025 -0.146380 12 8 0 -1.373608 1.200914 -0.497731 13 16 0 -1.919886 -0.174206 -0.568864 14 6 0 -0.616528 -1.030475 1.082909 15 1 0 -0.860012 -2.085681 1.109687 16 1 0 -1.187331 -0.480116 1.825224 17 6 0 -0.047533 1.749800 0.822745 18 1 0 0.059069 2.785778 0.517081 19 1 0 -0.809526 1.591036 1.580223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442987 0.000000 3 H 2.180921 3.455584 0.000000 4 C 1.453023 2.480617 1.088932 0.000000 5 C 2.487929 1.449570 3.906286 2.817406 0.000000 6 C 2.851517 2.450341 3.433276 2.434845 1.360434 7 C 2.452332 2.836224 2.138071 1.359999 2.426719 8 H 3.462200 2.179992 4.996515 3.907688 1.090396 9 H 3.938287 3.448622 4.306731 3.398522 2.141764 10 H 3.451308 3.925893 2.491022 2.139815 3.393340 11 O 3.923789 4.434221 5.009277 4.909228 5.681641 12 O 2.934379 2.551597 4.764541 4.110051 3.562999 13 S 2.865185 3.206388 4.187382 3.856275 4.336375 14 C 1.391182 2.466027 2.679284 2.470973 3.765250 15 H 2.156051 3.451532 2.456928 2.704717 4.633948 16 H 2.169490 2.799987 3.688599 3.433627 4.227770 17 C 2.453416 1.393139 4.623673 3.754942 2.472458 18 H 3.437893 2.164075 5.562348 4.620602 2.717626 19 H 2.783458 2.183554 4.920453 4.216791 3.453584 6 7 8 9 10 6 C 0.000000 7 C 1.440527 0.000000 8 H 2.138225 3.427985 0.000000 9 H 1.087472 2.177494 2.494666 0.000000 10 H 2.176301 1.090325 4.304568 2.466592 0.000000 11 O 6.343642 6.000561 6.286835 7.353924 6.848574 12 O 4.528427 4.755123 3.898882 5.433232 5.760243 13 S 4.997236 4.787399 4.944369 5.977787 5.681422 14 C 4.234448 3.709665 4.634358 5.320313 4.605197 15 H 4.871037 4.055408 5.579226 5.932247 4.771364 16 H 4.932567 4.600843 4.937758 6.013169 5.548980 17 C 3.711675 4.221120 2.683188 4.608482 5.310225 18 H 4.062654 4.858348 2.480845 4.783437 5.922644 19 H 4.618646 4.926803 3.716623 5.570214 6.009375 11 12 13 14 15 11 O 0.000000 12 O 2.623489 0.000000 13 S 1.432397 1.481363 0.000000 14 C 2.891839 2.837373 2.271627 0.000000 15 H 3.026038 3.694493 2.755831 1.083264 0.000000 16 H 2.826072 2.873444 2.522276 1.086160 1.788007 17 C 4.079425 1.950233 3.023919 2.849802 3.931078 18 H 4.781262 2.365206 3.722505 3.916679 4.992695 19 H 3.703627 2.188213 2.994587 2.675236 3.707048 16 17 18 19 16 H 0.000000 17 C 2.697523 0.000000 18 H 3.732401 1.085377 0.000000 19 H 2.119537 1.086099 1.819927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508675 0.6980854 0.5957086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2736451418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000142 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612617903278E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.22D-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 0.001431024 0.001091559 -0.002083915 2 6 0.000584214 -0.002616197 -0.002025243 3 1 -0.000025879 0.000049684 0.000039013 4 6 -0.000873138 0.000714637 0.001043311 5 6 -0.001686788 -0.000182580 0.000990667 6 6 0.000063103 -0.000969337 0.000378676 7 6 0.000592595 0.001044950 0.000068675 8 1 -0.000103189 -0.000033124 0.000045559 9 1 -0.000025094 0.000056271 0.000055782 10 1 -0.000036180 0.000000325 0.000016133 11 8 0.000232841 0.001240796 0.000864879 12 8 0.010515136 0.004948156 0.009641097 13 16 0.007529626 -0.004591509 0.007939140 14 6 -0.006898007 0.002721976 -0.007352542 15 1 -0.000223213 0.000137431 -0.000416561 16 1 0.000387694 -0.000325626 0.000336148 17 6 -0.011197529 -0.003114721 -0.009086101 18 1 -0.000735269 -0.000278281 -0.000871342 19 1 0.000468055 0.000105591 0.000416623 ------------------------------------------------------------------- Cartesian Forces: Max 0.011197529 RMS 0.003573520 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 = 0.000005504 at pt 68 Maximum DWI gradient std dev = 0.016114626 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 0.80794 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637741 -0.598859 0.651512 2 6 0 0.932430 0.801123 0.518954 3 1 0 1.383554 -2.609192 0.258698 4 6 0 1.609093 -1.549670 0.148850 5 6 0 2.166880 1.196993 -0.120319 6 6 0 3.057640 0.268715 -0.571679 7 6 0 2.769283 -1.132144 -0.431450 8 1 0 2.365647 2.263791 -0.225974 9 1 0 3.993128 0.559618 -1.043671 10 1 0 3.503890 -1.847147 -0.802945 11 8 0 -3.205262 -0.642620 -0.145269 12 8 0 -1.360338 1.207432 -0.485629 13 16 0 -1.915244 -0.177148 -0.564000 14 6 0 -0.627784 -1.025889 1.070601 15 1 0 -0.864181 -2.082920 1.101777 16 1 0 -1.180513 -0.485518 1.834053 17 6 0 -0.066014 1.744469 0.807266 18 1 0 0.044832 2.780292 0.499990 19 1 0 -0.802958 1.592558 1.591516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436790 0.000000 3 H 2.179903 3.449855 0.000000 4 C 1.449219 2.474081 1.088817 0.000000 5 C 2.481748 1.445424 3.904395 2.815623 0.000000 6 C 2.846892 2.447337 3.431391 2.433921 1.363408 7 C 2.449626 2.831046 2.139677 1.362760 2.425814 8 H 3.456937 2.179089 4.994535 3.905810 1.090289 9 H 3.933744 3.444996 4.306670 3.399239 2.143364 10 H 3.447967 3.920862 2.490707 2.141182 3.394166 11 O 3.924977 4.432390 5.008775 4.907877 5.678442 12 O 2.923713 2.535954 4.759159 4.101426 3.546101 13 S 2.858854 3.199852 4.180161 3.848757 4.329995 14 C 1.399837 2.465067 2.685427 2.475397 3.764259 15 H 2.158922 3.447491 2.457653 2.703611 4.630192 16 H 2.171934 2.801689 3.683229 3.428445 4.225571 17 C 2.451677 1.403537 4.621314 3.753778 2.479104 18 H 3.434118 2.169170 5.558502 4.617226 2.719321 19 H 2.785953 2.188225 4.920564 4.215789 3.450621 6 7 8 9 10 6 C 0.000000 7 C 1.437088 0.000000 8 H 2.139788 3.426006 0.000000 9 H 1.087446 2.175931 2.494299 0.000000 10 H 2.174740 1.090360 4.304452 2.467757 0.000000 11 O 6.343209 6.001393 6.284009 7.353185 6.848076 12 O 4.517425 4.746612 3.881531 5.421317 5.752552 13 S 4.992839 4.782717 4.939482 5.973423 5.675651 14 C 4.237386 3.715846 4.632897 5.323233 4.610354 15 H 4.869427 4.056700 5.575716 5.931223 4.771121 16 H 4.931365 4.599078 4.937375 6.011670 5.545396 17 C 3.719752 4.224717 2.692630 4.615894 5.313822 18 H 4.066142 4.857713 2.485957 4.785742 5.922492 19 H 4.619112 4.927200 3.714012 5.568987 6.009489 11 12 13 14 15 11 O 0.000000 12 O 2.634821 0.000000 13 S 1.433927 1.493695 0.000000 14 C 2.875522 2.818903 2.247185 0.000000 15 H 3.018318 3.686793 2.740714 1.083591 0.000000 16 H 2.835842 2.877384 2.526971 1.086448 1.785494 17 C 4.057142 1.906637 2.998773 2.838982 3.920805 18 H 4.764010 2.328054 3.704109 3.907048 4.983902 19 H 3.712615 2.184840 3.002548 2.675501 3.708468 16 17 18 19 16 H 0.000000 17 C 2.696153 0.000000 18 H 3.734529 1.086109 0.000000 19 H 2.125976 1.086835 1.822330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624118 0.7001561 0.5967223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5380310264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855517379364E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-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 0.002316597 0.001488158 -0.003231085 2 6 0.001059804 -0.003875665 -0.003134798 3 1 -0.000041141 0.000075929 0.000046255 4 6 -0.001334838 0.001108660 0.001657505 5 6 -0.002487709 -0.000270300 0.001667825 6 6 0.000152693 -0.001622307 0.000549330 7 6 0.000998435 0.001641114 0.000041892 8 1 -0.000150564 -0.000053241 0.000064535 9 1 -0.000044590 0.000086553 0.000062540 10 1 -0.000063943 -0.000006608 0.000008661 11 8 0.000102439 0.001619720 0.001376668 12 8 0.016419884 0.008581835 0.014846865 13 16 0.011034712 -0.007641248 0.011671853 14 6 -0.010508387 0.004245180 -0.011003252 15 1 -0.000308760 0.000204931 -0.000585978 16 1 0.000618620 -0.000495924 0.000605425 17 6 -0.017434775 -0.004881366 -0.014128440 18 1 -0.001040127 -0.000401609 -0.001226081 19 1 0.000711652 0.000196189 0.000710281 ------------------------------------------------------------------- Cartesian Forces: Max 0.017434775 RMS 0.005512835 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 = 0.000003963 at pt 69 Maximum DWI gradient std dev = 0.008332028 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 1.07730 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640293 -0.597281 0.648006 2 6 0 0.933625 0.796943 0.515555 3 1 0 1.383050 -2.608227 0.259210 4 6 0 1.607690 -1.548486 0.150643 5 6 0 2.164265 1.196703 -0.118467 6 6 0 3.057822 0.266919 -0.571093 7 6 0 2.770377 -1.130360 -0.431417 8 1 0 2.363806 2.263129 -0.225195 9 1 0 3.992475 0.560726 -1.042962 10 1 0 3.503069 -1.847326 -0.802933 11 8 0 -3.205276 -0.641403 -0.144135 12 8 0 -1.346976 1.214718 -0.473608 13 16 0 -1.910860 -0.180340 -0.559368 14 6 0 -0.639026 -1.021350 1.058816 15 1 0 -0.867964 -2.080323 1.094560 16 1 0 -1.173016 -0.491341 1.843156 17 6 0 -0.084801 1.739206 0.791838 18 1 0 0.031979 2.775321 0.484757 19 1 0 -0.795355 1.594938 1.602603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430891 0.000000 3 H 2.178705 3.444253 0.000000 4 C 1.444997 2.467501 1.088715 0.000000 5 C 2.475551 1.440926 3.902619 2.813940 0.000000 6 C 2.842092 2.444164 3.429392 2.432999 1.366679 7 C 2.446749 2.825758 2.141432 1.365820 2.424981 8 H 3.451800 2.178034 4.992659 3.904021 1.090171 9 H 3.929056 3.441125 4.306624 3.400099 2.145113 10 H 3.444317 3.915688 2.490301 2.142680 3.395144 11 O 3.926555 4.431087 5.008375 4.906560 5.675497 12 O 2.913863 2.520738 4.754469 4.093291 3.529202 13 S 2.853064 3.194000 4.173074 3.841371 4.324036 14 C 1.408991 2.464661 2.691903 2.479996 3.763535 15 H 2.161865 3.443781 2.458365 2.702349 4.626526 16 H 2.174327 2.803594 3.677441 3.422643 4.223140 17 C 2.450637 1.414703 4.619356 3.752942 2.486215 18 H 3.430910 2.174372 5.555075 4.614088 2.720765 19 H 2.788936 2.192679 4.921052 4.214727 3.446741 6 7 8 9 10 6 C 0.000000 7 C 1.433361 0.000000 8 H 2.141532 3.423974 0.000000 9 H 1.087456 2.174232 2.493890 0.000000 10 H 2.173023 1.090368 4.304363 2.468976 0.000000 11 O 6.343006 6.002502 6.281525 7.352593 6.847639 12 O 4.506669 4.738541 3.864037 5.409400 5.745216 13 S 4.988785 4.778377 4.935077 5.969289 5.669991 14 C 4.240627 3.722459 4.631791 5.326466 4.615766 15 H 4.867827 4.058147 5.572402 5.930262 4.770817 16 H 4.929863 4.596997 4.937033 6.009894 5.541323 17 C 3.728443 4.228806 2.702689 4.623796 5.317830 18 H 4.069720 4.857216 2.490741 4.787890 5.922456 19 H 4.619043 4.927365 3.710475 5.567039 6.009345 11 12 13 14 15 11 O 0.000000 12 O 2.647077 0.000000 13 S 1.435448 1.507152 0.000000 14 C 2.859561 2.801699 2.223371 0.000000 15 H 3.011292 3.680475 2.726361 1.084026 0.000000 16 H 2.846388 2.882412 2.532441 1.086851 1.782784 17 C 4.034936 1.862666 2.974039 2.828270 3.910727 18 H 4.748613 2.292480 3.687920 3.898013 4.975845 19 H 3.722907 2.181629 3.011658 2.676771 3.710919 16 17 18 19 16 H 0.000000 17 C 2.695333 0.000000 18 H 3.737424 1.086955 0.000000 19 H 2.133788 1.087676 1.824106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732691 0.7021146 0.5976386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7851123554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000056 -0.000053 0.000003 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120730869551E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.07D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003218837 0.001659593 -0.004502703 2 6 0.001585735 -0.004986324 -0.004394662 3 1 -0.000052641 0.000097994 0.000047284 4 6 -0.001841022 0.001488238 0.002340248 5 6 -0.003300865 -0.000306070 0.002450443 6 6 0.000270704 -0.002369164 0.000737981 7 6 0.001485917 0.002279578 0.000004433 8 1 -0.000196203 -0.000071760 0.000079842 9 1 -0.000069226 0.000119588 0.000061243 10 1 -0.000095518 -0.000016955 -0.000003633 11 8 -0.000091936 0.001986271 0.001940203 12 8 0.022719521 0.012927250 0.020381550 13 16 0.014583567 -0.011230756 0.015467959 14 6 -0.014243432 0.005806319 -0.014657453 15 1 -0.000400747 0.000270112 -0.000762970 16 1 0.000871115 -0.000685107 0.000871958 17 6 -0.024127965 -0.006782798 -0.019517346 18 1 -0.001310838 -0.000513159 -0.001526873 19 1 0.000994996 0.000327151 0.000982500 ------------------------------------------------------------------- Cartesian Forces: Max 0.024127965 RMS 0.007581224 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 = 0.000001736 at pt 25 Maximum DWI gradient std dev = 0.005503276 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 1.34668 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642848 -0.596052 0.644424 2 6 0 0.934909 0.793068 0.512050 3 1 0 1.382609 -2.607358 0.259587 4 6 0 1.606249 -1.547342 0.152496 5 6 0 2.161707 1.196490 -0.116492 6 6 0 3.058051 0.265016 -0.570511 7 6 0 2.771572 -1.128558 -0.431419 8 1 0 2.362059 2.262506 -0.224493 9 1 0 3.991766 0.561842 -1.042456 10 1 0 3.502188 -1.847553 -0.803033 11 8 0 -3.205382 -0.640276 -0.142976 12 8 0 -1.333559 1.222612 -0.461591 13 16 0 -1.906612 -0.183739 -0.554867 14 6 0 -0.650135 -1.016857 1.047411 15 1 0 -0.871663 -2.077833 1.087547 16 1 0 -1.165209 -0.497389 1.851994 17 6 0 -0.103750 1.733893 0.776374 18 1 0 0.020172 2.770714 0.471002 19 1 0 -0.787039 1.598000 1.612936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 H 2.177314 3.439051 0.000000 4 C 1.440516 2.461198 1.088630 0.000000 5 C 2.469641 1.436262 3.900985 2.812384 0.000000 6 C 2.837377 2.441006 3.427346 2.432100 1.370113 7 C 2.443863 2.820658 2.143258 1.369056 2.424245 8 H 3.447035 2.176810 4.990914 3.902347 1.090044 9 H 3.924479 3.437199 4.306605 3.401068 2.146930 10 H 3.440525 3.910658 2.489795 2.144236 3.396237 11 O 3.928209 4.430072 5.008106 4.905289 5.672746 12 O 2.904650 2.505680 4.750404 4.085611 3.512358 13 S 2.847463 3.188527 4.166082 3.834053 4.318381 14 C 1.418197 2.464712 2.698594 2.484664 3.762982 15 H 2.164666 3.440490 2.459199 2.701072 4.623011 16 H 2.176472 2.805570 3.671390 3.416383 4.220489 17 C 2.450196 1.426124 4.617661 3.752309 2.493653 18 H 3.428252 2.179337 5.551989 4.611149 2.722040 19 H 2.792213 2.196582 4.921784 4.213537 3.441981 6 7 8 9 10 6 C 0.000000 7 C 1.429498 0.000000 8 H 2.143385 3.421963 0.000000 9 H 1.087503 2.172485 2.493445 0.000000 10 H 2.171237 1.090344 4.304322 2.470262 0.000000 11 O 6.342943 6.003798 6.279266 7.352081 6.847239 12 O 4.496120 4.730858 3.846451 5.397510 5.738201 13 S 4.984927 4.774236 4.931005 5.965274 5.664360 14 C 4.243997 3.729276 4.630904 5.329830 4.621254 15 H 4.866287 4.059747 5.569286 5.929397 4.770524 16 H 4.928054 4.594627 4.936642 6.007846 5.536850 17 C 3.737470 4.233186 2.713187 4.631966 5.322036 18 H 4.073325 4.856839 2.495280 4.789910 5.922498 19 H 4.618334 4.927192 3.706013 5.564326 6.008844 11 12 13 14 15 11 O 0.000000 12 O 2.659997 0.000000 13 S 1.436970 1.521484 0.000000 14 C 2.843962 2.785566 2.200026 0.000000 15 H 3.004497 3.675066 2.712238 1.084599 0.000000 16 H 2.857032 2.887805 2.537919 1.087429 1.779986 17 C 4.012730 1.818350 2.949546 2.817556 3.900740 18 H 4.734555 2.258083 3.673376 3.889377 4.968290 19 H 3.733830 2.177903 3.021159 2.678813 3.714154 16 17 18 19 16 H 0.000000 17 C 2.694860 0.000000 18 H 3.740690 1.087937 0.000000 19 H 2.142619 1.088663 1.825065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836039 0.7040054 0.5984817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0228644026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000007 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166636036310E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003788835 0.001473086 -0.005716111 2 6 0.001886481 -0.005607358 -0.005652097 3 1 -0.000055027 0.000110239 0.000044762 4 6 -0.002276359 0.001765996 0.002968368 5 6 -0.003974105 -0.000281656 0.003198596 6 6 0.000383423 -0.003029068 0.000949197 7 6 0.001956081 0.002814283 -0.000002109 8 1 -0.000233629 -0.000083930 0.000092090 9 1 -0.000095620 0.000151947 0.000055966 10 1 -0.000124744 -0.000029364 -0.000016029 11 8 -0.000264405 0.002381129 0.002480859 12 8 0.028434612 0.017251597 0.025517954 13 16 0.017909545 -0.014794763 0.018984676 14 6 -0.017460769 0.007187949 -0.017872685 15 1 -0.000506096 0.000329266 -0.000952041 16 1 0.001086731 -0.000854790 0.001053019 17 6 -0.030195615 -0.008654042 -0.024536415 18 1 -0.001519381 -0.000601037 -0.001742375 19 1 0.001260042 0.000470517 0.001144375 ------------------------------------------------------------------- Cartesian Forces: Max 0.030195615 RMS 0.009485472 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 = 0.000004989 at pt 27 Maximum DWI gradient std dev = 0.004454599 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.61606 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645177 -0.595240 0.640772 2 6 0 0.936060 0.789646 0.508421 3 1 0 1.382264 -2.606599 0.259883 4 6 0 1.604822 -1.546267 0.154374 5 6 0 2.159233 1.196347 -0.114440 6 6 0 3.058302 0.263094 -0.569895 7 6 0 2.772825 -1.126793 -0.431410 8 1 0 2.360382 2.261934 -0.223829 9 1 0 3.991007 0.562985 -1.042075 10 1 0 3.501272 -1.847822 -0.803187 11 8 0 -3.205523 -0.639148 -0.141790 12 8 0 -1.320138 1.230967 -0.449516 13 16 0 -1.902383 -0.187309 -0.550394 14 6 0 -0.661033 -1.012396 1.036230 15 1 0 -0.875532 -2.075386 1.080348 16 1 0 -1.157410 -0.503502 1.860131 17 6 0 -0.122728 1.728425 0.760804 18 1 0 0.009145 2.766348 0.458393 19 1 0 -0.778336 1.601558 1.622086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421281 0.000000 3 H 2.175761 3.434435 0.000000 4 C 1.435951 2.455419 1.088562 0.000000 5 C 2.464243 1.431612 3.899512 2.810972 0.000000 6 C 2.832953 2.438018 3.425313 2.431246 1.373581 7 C 2.441108 2.815977 2.145080 1.372346 2.423622 8 H 3.442805 2.175434 4.989319 3.900808 1.089910 9 H 3.920209 3.433382 4.306611 3.402105 2.148732 10 H 3.436751 3.906004 2.489187 2.145782 3.397411 11 O 3.929660 4.429102 5.007993 4.904080 5.670132 12 O 2.895898 2.490549 4.746908 4.078370 3.495640 13 S 2.841715 3.183126 4.159137 3.826741 4.312920 14 C 1.427092 2.465085 2.705413 2.489335 3.762510 15 H 2.167168 3.437641 2.460284 2.699917 4.619692 16 H 2.178204 2.807484 3.665209 3.409823 4.217646 17 C 2.450205 1.437371 4.616097 3.751772 2.501301 18 H 3.426087 2.183809 5.549181 4.608390 2.723219 19 H 2.795583 2.199683 4.922638 4.212175 3.436427 6 7 8 9 10 6 C 0.000000 7 C 1.425644 0.000000 8 H 2.145277 3.420040 0.000000 9 H 1.087579 2.170767 2.492968 0.000000 10 H 2.169474 1.090292 4.304345 2.471619 0.000000 11 O 6.342935 6.005191 6.277126 7.351577 6.846856 12 O 4.485755 4.723527 3.828845 5.385683 5.731494 13 S 4.981128 4.770152 4.927129 5.961269 5.658683 14 C 4.247348 3.736099 4.630112 5.333165 4.626681 15 H 4.864858 4.061496 5.566360 5.928650 4.770315 16 H 4.925944 4.591993 4.936131 6.005530 5.532068 17 C 3.746586 4.237673 2.723962 4.640198 5.326255 18 H 4.076887 4.856565 2.499635 4.791809 5.922592 19 H 4.616931 4.926610 3.700682 5.560847 6.007929 11 12 13 14 15 11 O 0.000000 12 O 2.673332 0.000000 13 S 1.438503 1.536455 0.000000 14 C 2.828688 2.770295 2.176946 0.000000 15 H 2.997542 3.670167 2.697883 1.085313 0.000000 16 H 2.867204 2.892980 2.542753 1.088199 1.777171 17 C 3.990452 1.773733 2.925141 2.806729 3.890733 18 H 4.721411 2.224564 3.660011 3.880971 4.961035 19 H 3.744764 2.173113 3.030379 2.681369 3.717908 16 17 18 19 16 H 0.000000 17 C 2.694547 0.000000 18 H 3.744014 1.089094 0.000000 19 H 2.152124 1.089827 1.825115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935940 0.7058699 0.5992761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2587632199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221581761934E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=9.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.96D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003805407 0.000958970 -0.006732254 2 6 0.001764242 -0.005612842 -0.006767907 3 1 -0.000045795 0.000110147 0.000042909 4 6 -0.002547562 0.001883960 0.003437804 5 6 -0.004402128 -0.000209894 0.003790789 6 6 0.000460930 -0.003453394 0.001184604 7 6 0.002317923 0.003136611 0.000057073 8 1 -0.000258612 -0.000087497 0.000103703 9 1 -0.000119825 0.000180381 0.000051992 10 1 -0.000146261 -0.000041722 -0.000023729 11 8 -0.000335974 0.002837626 0.002937514 12 8 0.032724881 0.020868447 0.029605645 13 16 0.020828219 -0.017840254 0.021988893 14 6 -0.019718143 0.008236973 -0.020370840 15 1 -0.000624356 0.000379089 -0.001147614 16 1 0.001220674 -0.000975551 0.001102572 17 6 -0.034730762 -0.010308659 -0.028553411 18 1 -0.001646308 -0.000657995 -0.001858353 19 1 0.001453450 0.000595605 0.001150610 ------------------------------------------------------------------- Cartesian Forces: Max 0.034730762 RMS 0.010983510 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 = 0.000006918 at pt 28 Maximum DWI gradient std dev = 0.003715381 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 1.88546 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647118 -0.594850 0.637033 2 6 0 0.936909 0.786733 0.504639 3 1 0 1.382045 -2.605960 0.260150 4 6 0 1.603447 -1.545285 0.156251 5 6 0 2.156860 1.196264 -0.112345 6 6 0 3.058554 0.261224 -0.569215 7 6 0 2.774100 -1.125107 -0.431353 8 1 0 2.358762 2.261424 -0.223156 9 1 0 3.990200 0.564171 -1.041748 10 1 0 3.500345 -1.848128 -0.803348 11 8 0 -3.205650 -0.637943 -0.140569 12 8 0 -1.306784 1.239666 -0.437362 13 16 0 -1.898068 -0.191033 -0.545855 14 6 0 -0.671695 -1.007948 1.025114 15 1 0 -0.879762 -2.072928 1.072679 16 1 0 -1.149861 -0.509572 1.867268 17 6 0 -0.141608 1.722750 0.745100 18 1 0 -0.001253 2.762161 0.446696 19 1 0 -0.769525 1.605448 1.629770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417843 0.000000 3 H 2.174102 3.430494 0.000000 4 C 1.431448 2.450297 1.088506 0.000000 5 C 2.459467 1.427118 3.898205 2.809716 0.000000 6 C 2.828943 2.435303 3.423343 2.430456 1.376983 7 C 2.438579 2.811847 2.146839 1.375593 2.423121 8 H 3.439179 2.173952 4.987884 3.899421 1.089774 9 H 3.916354 3.429787 4.306640 3.403175 2.150458 10 H 3.433119 3.901862 2.488480 2.147270 3.398641 11 O 3.930693 4.427955 5.008055 4.902937 5.667595 12 O 2.887474 2.475211 4.743961 4.071582 3.479131 13 S 2.835536 3.177524 4.152187 3.819367 4.307547 14 C 1.435454 2.465641 2.712316 2.493978 3.762060 15 H 2.169301 3.435203 2.461727 2.698995 4.616598 16 H 2.179424 2.809231 3.658992 3.403085 4.214636 17 C 2.450518 1.448153 4.614588 3.751269 2.509054 18 H 3.424345 2.187652 5.546624 4.605813 2.724337 19 H 2.798878 2.201847 4.923522 4.210626 3.430179 6 7 8 9 10 6 C 0.000000 7 C 1.421912 0.000000 8 H 2.147153 3.418251 0.000000 9 H 1.087671 2.169134 2.492459 0.000000 10 H 2.167802 1.090217 4.304446 2.473051 0.000000 11 O 6.342909 6.006604 6.275017 7.351018 6.846473 12 O 4.475590 4.716545 3.811313 5.373976 5.725112 13 S 4.977267 4.766000 4.923340 5.957176 5.652887 14 C 4.250582 3.742797 4.629325 5.336361 4.631965 15 H 4.863581 4.063396 5.563617 5.928037 4.770257 16 H 4.923550 4.589119 4.935457 6.002961 5.527056 17 C 3.755598 4.242131 2.734874 4.648330 5.330355 18 H 4.080341 4.856378 2.503819 4.793571 5.922716 19 H 4.614831 4.925589 3.694566 5.556641 6.006583 11 12 13 14 15 11 O 0.000000 12 O 2.686855 0.000000 13 S 1.440055 1.551865 0.000000 14 C 2.813654 2.755711 2.153900 0.000000 15 H 2.990135 3.665494 2.682933 1.086156 0.000000 16 H 2.876483 2.897547 2.546457 1.089149 1.774375 17 C 3.968077 1.728937 2.900738 2.795732 3.880638 18 H 4.708901 2.191794 3.647522 3.872697 4.953960 19 H 3.755211 2.166905 3.038799 2.684217 3.721955 16 17 18 19 16 H 0.000000 17 C 2.694272 0.000000 18 H 3.747207 1.090467 0.000000 19 H 2.162029 1.091184 1.824251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033935 0.7077423 0.6000419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4986604346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000019 -0.000033 -0.000032 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282861192173E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.21D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.11D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003261565 0.000269238 -0.007503732 2 6 0.001194078 -0.005114136 -0.007666001 3 1 -0.000025654 0.000098450 0.000045535 4 6 -0.002624756 0.001830541 0.003700894 5 6 -0.004564043 -0.000112263 0.004166648 6 6 0.000488712 -0.003583817 0.001440928 7 6 0.002525104 0.003215073 0.000196015 8 1 -0.000269909 -0.000082981 0.000117441 9 1 -0.000138732 0.000202604 0.000053651 10 1 -0.000156843 -0.000051852 -0.000023466 11 8 -0.000262636 0.003367305 0.003281602 12 8 0.035081726 0.023347187 0.032203225 13 16 0.023242034 -0.020109101 0.024371227 14 6 -0.020893551 0.008884422 -0.022066956 15 1 -0.000747394 0.000415900 -0.001335487 16 1 0.001256379 -0.001036610 0.001022046 17 6 -0.037230753 -0.011542457 -0.031140106 18 1 -0.001681477 -0.000678761 -0.001875368 19 1 0.001546149 0.000681259 0.001011904 ------------------------------------------------------------------- Cartesian Forces: Max 0.037230753 RMS 0.011942526 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 = 0.000007654 at pt 19 Maximum DWI gradient std dev = 0.003118320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.15485 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648569 -0.594846 0.633156 2 6 0 0.937334 0.784313 0.500659 3 1 0 1.381978 -2.605451 0.260440 4 6 0 1.602147 -1.544416 0.158115 5 6 0 2.154585 1.196237 -0.110225 6 6 0 3.058794 0.259455 -0.568437 7 6 0 2.775375 -1.123523 -0.431209 8 1 0 2.357189 2.260982 -0.222421 9 1 0 3.989350 0.565410 -1.041408 10 1 0 3.499434 -1.848463 -0.803468 11 8 0 -3.205714 -0.636587 -0.139302 12 8 0 -1.293604 1.248616 -0.425153 13 16 0 -1.893567 -0.194918 -0.541158 14 6 0 -0.682156 -1.003498 1.013902 15 1 0 -0.884498 -2.070423 1.064330 16 1 0 -1.142735 -0.515552 1.873221 17 6 0 -0.160260 1.716876 0.729289 18 1 0 -0.011073 2.758146 0.435764 19 1 0 -0.760830 1.609538 1.635850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415280 0.000000 3 H 2.172405 3.427231 0.000000 4 C 1.427116 2.445872 1.088458 0.000000 5 C 2.455336 1.422870 3.897069 2.808625 0.000000 6 C 2.825392 2.432906 3.421467 2.429743 1.380258 7 C 2.436324 2.808310 2.148498 1.378737 2.422746 8 H 3.436152 2.172414 4.986618 3.898198 1.089641 9 H 3.912949 3.426468 4.306687 3.404255 2.152070 10 H 3.429705 3.898283 2.487680 2.148670 3.399912 11 O 3.931149 4.426438 5.008307 4.901850 5.665059 12 O 2.879306 2.459633 4.741584 4.065293 3.462937 13 S 2.828676 3.171478 4.145169 3.811843 4.302156 14 C 1.443189 2.466259 2.719303 2.498601 3.761595 15 H 2.171068 3.433120 2.463617 2.698391 4.613748 16 H 2.180096 2.810741 3.652796 3.396252 4.211484 17 C 2.451020 1.458307 4.613115 3.750779 2.516815 18 H 3.422958 2.190823 5.544322 4.603434 2.725388 19 H 2.801983 2.203047 4.924379 4.208894 3.423337 6 7 8 9 10 6 C 0.000000 7 C 1.418374 0.000000 8 H 2.148973 3.416627 0.000000 9 H 1.087769 2.167619 2.491917 0.000000 10 H 2.166269 1.090127 4.304634 2.474553 0.000000 11 O 6.342800 6.007973 6.272855 7.350342 6.846076 12 O 4.465685 4.709954 3.793979 5.362475 5.719112 13 S 4.973236 4.761660 4.919549 5.952903 5.646899 14 C 4.253652 3.749303 4.628492 5.339357 4.637078 15 H 4.862491 4.065456 5.561055 5.927574 4.770409 16 H 4.920892 4.586024 4.934605 6.000152 5.521870 17 C 3.764369 4.246477 2.745788 4.656232 5.334261 18 H 4.083621 4.856263 2.507797 4.795155 5.922854 19 H 4.612064 4.924134 3.687763 5.551767 6.004822 11 12 13 14 15 11 O 0.000000 12 O 2.700345 0.000000 13 S 1.441628 1.567546 0.000000 14 C 2.798722 2.741672 2.130617 0.000000 15 H 2.982056 3.660867 2.667083 1.087113 0.000000 16 H 2.884577 2.901306 2.548682 1.090254 1.771614 17 C 3.945634 1.684183 2.876342 2.784567 3.870453 18 H 4.696875 2.159801 3.635758 3.864526 4.947024 19 H 3.764798 2.159131 3.046066 2.687185 3.726129 16 17 18 19 16 H 0.000000 17 C 2.693988 0.000000 18 H 3.750205 1.092088 0.000000 19 H 2.172142 1.092730 1.822537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131274 0.7096508 0.6007953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7467440056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347320506030E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=8.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002291483 -0.000426383 -0.008052187 2 6 0.000286133 -0.004331277 -0.008326438 3 1 0.000002509 0.000077875 0.000055157 4 6 -0.002531296 0.001629200 0.003758705 5 6 -0.004499051 -0.000009358 0.004319797 6 6 0.000465926 -0.003438399 0.001711339 7 6 0.002572926 0.003077406 0.000411364 8 1 -0.000268419 -0.000072477 0.000135470 9 1 -0.000150418 0.000217353 0.000063612 10 1 -0.000155369 -0.000057951 -0.000013485 11 8 -0.000037138 0.003962357 0.003514291 12 8 0.035276045 0.024503308 0.033051770 13 16 0.025102759 -0.021553635 0.026088105 14 6 -0.021084020 0.009120346 -0.022992773 15 1 -0.000862647 0.000436311 -0.001498948 16 1 0.001200590 -0.001042472 0.000841905 17 6 -0.037522181 -0.012152228 -0.032040932 18 1 -0.001622557 -0.000659008 -0.001801920 19 1 0.001534725 0.000719031 0.000775169 ------------------------------------------------------------------- Cartesian Forces: Max 0.037522181 RMS 0.012316975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007788 at pt 29 Maximum DWI gradient std dev = 0.002779488 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.42424 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649458 -0.595173 0.629052 2 6 0 0.937250 0.782323 0.496408 3 1 0 1.382090 -2.605082 0.260812 4 6 0 1.600928 -1.543675 0.159961 5 6 0 2.152390 1.196258 -0.108080 6 6 0 3.059011 0.257817 -0.567522 7 6 0 2.776637 -1.122052 -0.430942 8 1 0 2.355654 2.260610 -0.221561 9 1 0 3.988458 0.566715 -1.040982 10 1 0 3.498563 -1.848816 -0.803497 11 8 0 -3.205667 -0.634999 -0.137965 12 8 0 -1.280750 1.257754 -0.412959 13 16 0 -1.888768 -0.199002 -0.536200 14 6 0 -0.692503 -0.999022 1.002399 15 1 0 -0.889866 -2.067851 1.055109 16 1 0 -1.136146 -0.521448 1.877883 17 6 0 -0.178528 1.710873 0.713462 18 1 0 -0.020287 2.754343 0.425510 19 1 0 -0.752406 1.613733 1.640308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413476 0.000000 3 H 2.170734 3.424603 0.000000 4 C 1.423023 2.442116 1.088415 0.000000 5 C 2.451814 1.418912 3.896104 2.807701 0.000000 6 C 2.822291 2.430828 3.419707 2.429117 1.383373 7 C 2.434354 2.805347 2.150038 1.381747 2.422496 8 H 3.433678 2.170871 4.985526 3.897147 1.089513 9 H 3.909976 3.423437 4.306752 3.405335 2.153549 10 H 3.426546 3.895250 2.486795 2.149973 3.401215 11 O 3.930890 4.424364 5.008770 4.900797 5.662435 12 O 2.871381 2.443871 4.739851 4.059595 3.447199 13 S 2.820879 3.164753 4.137991 3.804046 4.296626 14 C 1.450290 2.466842 2.726411 2.503232 3.761094 15 H 2.172515 3.431325 2.466032 2.698167 4.611153 16 H 2.180228 2.811985 3.646637 3.389362 4.208209 17 C 2.451640 1.467746 4.611713 3.750321 2.524468 18 H 3.421878 2.193346 5.542312 4.601284 2.726329 19 H 2.804840 2.203335 4.925189 4.206998 3.415989 6 7 8 9 10 6 C 0.000000 7 C 1.415072 0.000000 8 H 2.150716 3.415182 0.000000 9 H 1.087866 2.166239 2.491341 0.000000 10 H 2.164900 1.090027 4.304912 2.476123 0.000000 11 O 6.342541 6.009245 6.270552 7.349489 6.845655 12 O 4.456152 4.703849 3.777007 5.351308 5.713592 13 S 4.968922 4.757007 4.915669 5.948354 5.640627 14 C 4.256542 3.755601 4.627584 5.342128 4.642030 15 H 4.861614 4.067694 5.558674 5.927274 4.770818 16 H 4.917988 4.582714 4.933576 5.997119 5.516542 17 C 3.772791 4.250662 2.756548 4.663790 5.337935 18 H 4.086665 4.856206 2.511487 4.796493 5.922992 19 H 4.608678 4.922270 3.680358 5.546291 6.002680 11 12 13 14 15 11 O 0.000000 12 O 2.713566 0.000000 13 S 1.443228 1.583355 0.000000 14 C 2.783691 2.728059 2.106744 0.000000 15 H 2.973117 3.656181 2.650032 1.088175 0.000000 16 H 2.891272 2.904208 2.549159 1.091498 1.768890 17 C 3.923215 1.639827 2.852052 2.773298 3.860243 18 H 4.685274 2.128750 3.624687 3.856478 4.940254 19 H 3.773267 2.149831 3.051970 2.690168 3.730337 16 17 18 19 16 H 0.000000 17 C 2.693727 0.000000 18 H 3.753043 1.093977 0.000000 19 H 2.182361 1.094447 1.820089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228981 0.7116220 0.6015494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0058738462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411719713769E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.74D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001068984 -0.001004220 -0.008426250 2 6 -0.000793331 -0.003475617 -0.008754675 3 1 0.000034881 0.000051734 0.000073073 4 6 -0.002314360 0.001319167 0.003635528 5 6 -0.004265140 0.000082024 0.004270130 6 6 0.000398831 -0.003072576 0.001987389 7 6 0.002478424 0.002776606 0.000691956 8 1 -0.000255874 -0.000058358 0.000159221 9 1 -0.000153830 0.000224015 0.000083294 10 1 -0.000141907 -0.000058782 0.000007230 11 8 0.000323271 0.004604640 0.003654610 12 8 0.033236570 0.024303079 0.032004171 13 16 0.026372291 -0.022240561 0.027101869 14 6 -0.020460054 0.008960738 -0.023212089 15 1 -0.000956629 0.000437058 -0.001622842 16 1 0.001071938 -0.001005322 0.000600851 17 6 -0.035604089 -0.011957331 -0.031103684 18 1 -0.001473028 -0.000596316 -0.001649014 19 1 0.001433052 0.000710022 0.000499233 ------------------------------------------------------------------- Cartesian Forces: Max 0.035604089 RMS 0.012107937 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= -0.0010600413 Current lowest Hessian eigenvalue = 0.0002142281 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007747 at pt 29 Maximum DWI gradient std dev = 0.002571709 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 2.69362 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649713 -0.595784 0.624577 2 6 0 0.936580 0.780678 0.491774 3 1 0 1.382411 -2.604865 0.261344 4 6 0 1.599781 -1.543077 0.161797 5 6 0 2.150239 1.196321 -0.105899 6 6 0 3.059193 0.256332 -0.566415 7 6 0 2.777883 -1.120695 -0.430499 8 1 0 2.354143 2.260310 -0.220487 9 1 0 3.987529 0.568105 -1.040380 10 1 0 3.497765 -1.849171 -0.803360 11 8 0 -3.205456 -0.633069 -0.136517 12 8 0 -1.268453 1.267034 -0.400914 13 16 0 -1.883532 -0.203368 -0.530858 14 6 0 -0.702881 -0.994492 0.990354 15 1 0 -0.896001 -2.065203 1.044785 16 1 0 -1.130176 -0.527331 1.881171 17 6 0 -0.196196 1.704888 0.697787 18 1 0 -0.028793 2.750841 0.415903 19 1 0 -0.744343 1.617978 1.643227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412294 0.000000 3 H 2.169145 3.422537 0.000000 4 C 1.419210 2.438966 1.088372 0.000000 5 C 2.448839 1.415253 3.895310 2.806949 0.000000 6 C 2.819602 2.429031 3.418074 2.428589 1.386309 7 C 2.432658 2.802892 2.151453 1.384610 2.422368 8 H 3.431688 2.169357 4.984611 3.896274 1.089394 9 H 3.907394 3.420668 4.306839 3.406413 2.154888 10 H 3.423650 3.892704 2.485838 2.151177 3.402543 11 O 3.929756 4.421525 5.009470 4.899735 5.659600 12 O 2.863753 2.428086 4.738909 4.054643 3.432126 13 S 2.811824 3.157079 4.130515 3.795795 4.290807 14 C 1.456802 2.467314 2.733715 2.507928 3.760548 15 H 2.173706 3.429753 2.469043 2.698372 4.608816 16 H 2.179844 2.812968 3.640478 3.382404 4.204824 17 C 2.452348 1.476410 4.610472 3.749946 2.531859 18 H 3.421084 2.195278 5.540665 4.599408 2.727085 19 H 2.807451 2.202820 4.925961 4.204976 3.408202 6 7 8 9 10 6 C 0.000000 7 C 1.412024 0.000000 8 H 2.152369 3.413921 0.000000 9 H 1.087958 2.165004 2.490729 0.000000 10 H 2.163708 1.089923 4.305281 2.477755 0.000000 11 O 6.342056 6.010370 6.268000 7.348388 6.845199 12 O 4.447182 4.698400 3.760632 5.340671 5.708724 13 S 4.964183 4.751878 4.911611 5.943411 5.633940 14 C 4.259259 3.761710 4.626582 5.344673 4.646860 15 H 4.860972 4.070132 5.556474 5.927148 4.771529 16 H 4.914837 4.579173 4.932381 5.993859 5.511062 17 C 3.780752 4.254656 2.766939 4.670873 5.341360 18 H 4.089399 4.856194 2.514755 4.797493 5.923118 19 H 4.604724 4.920035 3.672415 5.540270 6.000200 11 12 13 14 15 11 O 0.000000 12 O 2.726220 0.000000 13 S 1.444864 1.599152 0.000000 14 C 2.768275 2.714773 2.081802 0.000000 15 H 2.963117 3.651379 2.631406 1.089349 0.000000 16 H 2.896383 2.906334 2.547623 1.092875 1.766191 17 C 3.900993 1.596432 2.828093 2.762060 3.850158 18 H 4.674099 2.098960 3.614383 3.848624 4.933743 19 H 3.780447 2.139244 3.056419 2.693132 3.734563 16 17 18 19 16 H 0.000000 17 C 2.693606 0.000000 18 H 3.755858 1.096130 0.000000 19 H 2.192678 1.096300 1.817062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327927 0.7136857 0.6023165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2778164114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472911298378E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.61D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249337 -0.001400394 -0.008672479 2 6 -0.001875897 -0.002696482 -0.008955505 3 1 0.000067479 0.000023202 0.000099609 4 6 -0.002024805 0.000941724 0.003358966 5 6 -0.003912093 0.000148634 0.004041844 6 6 0.000296804 -0.002550473 0.002259160 7 6 0.002265123 0.002367485 0.001025376 8 1 -0.000233919 -0.000042656 0.000189495 9 1 -0.000148107 0.000222137 0.000113477 10 1 -0.000116926 -0.000053594 0.000039810 11 8 0.000787650 0.005271648 0.003729818 12 8 0.028986770 0.022794178 0.028998493 13 16 0.026994871 -0.022268344 0.027341137 14 6 -0.019172013 0.008422025 -0.022766011 15 1 -0.001016018 0.000414893 -0.001694190 16 1 0.000892358 -0.000939328 0.000334935 17 6 -0.031564499 -0.010824720 -0.028255303 18 1 -0.001241075 -0.000490784 -0.001428129 19 1 0.001263633 0.000660849 0.000239497 ------------------------------------------------------------------- Cartesian Forces: Max 0.031564499 RMS 0.011344257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007647 at pt 29 Maximum DWI gradient std dev = 0.002601845 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 2.96297 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649227 -0.596641 0.619495 2 6 0 0.935233 0.779272 0.486581 3 1 0 1.382980 -2.604821 0.262147 4 6 0 1.598688 -1.542642 0.163633 5 6 0 2.148087 1.196419 -0.103659 6 6 0 3.059329 0.255018 -0.565031 7 6 0 2.779113 -1.119448 -0.429799 8 1 0 2.352643 2.260084 -0.219061 9 1 0 3.986574 0.569604 -1.039464 10 1 0 3.497089 -1.849507 -0.802934 11 8 0 -3.205003 -0.630634 -0.134885 12 8 0 -1.257098 1.276419 -0.389254 13 16 0 -1.877656 -0.208159 -0.524968 14 6 0 -0.713487 -0.989881 0.977426 15 1 0 -0.903066 -2.062495 1.033033 16 1 0 -1.124897 -0.533350 1.882981 17 6 0 -0.212910 1.699175 0.682570 18 1 0 -0.036391 2.747794 0.406974 19 1 0 -0.736671 1.622256 1.644782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411595 0.000000 3 H 2.167689 3.420955 0.000000 4 C 1.415699 2.436340 1.088328 0.000000 5 C 2.446344 1.411881 3.894692 2.806375 0.000000 6 C 2.817271 2.427449 3.416584 2.428169 1.389051 7 C 2.431205 2.800853 2.152745 1.387321 2.422355 8 H 3.430114 2.167899 4.983885 3.895591 1.089286 9 H 3.905145 3.418107 4.306956 3.407496 2.156076 10 H 3.421008 3.890557 2.484825 2.152289 3.403889 11 O 3.927510 4.417647 5.010452 4.898604 5.656383 12 O 2.856572 2.412584 4.739025 4.050717 3.418077 13 S 2.801045 3.148110 4.122534 3.786818 4.284500 14 C 1.462785 2.467612 2.741319 2.512759 3.759954 15 H 2.174708 3.428351 2.472729 2.699051 4.606747 16 H 2.178971 2.813724 3.634218 3.375314 4.201340 17 C 2.453167 1.484206 4.609555 3.749741 2.538745 18 H 3.420597 2.196696 5.539501 4.597884 2.727536 19 H 2.809880 2.201662 4.926741 4.202890 3.400030 6 7 8 9 10 6 C 0.000000 7 C 1.409243 0.000000 8 H 2.153924 3.412846 0.000000 9 H 1.088042 2.163920 2.490082 0.000000 10 H 2.162697 1.089819 4.305741 2.479444 0.000000 11 O 6.341234 6.011285 6.265043 7.346946 6.844705 12 O 4.439110 4.693913 3.745237 5.330897 5.704809 13 S 4.958826 4.746051 4.907263 5.937914 5.626649 14 C 4.261817 3.767668 4.625474 5.347000 4.651623 15 H 4.860581 4.072795 5.554464 5.927206 4.772579 16 H 4.911418 4.575342 4.931038 5.990353 5.505376 17 C 3.788092 4.258427 2.776621 4.677285 5.344526 18 H 4.091724 4.856214 2.517393 4.798014 5.923220 19 H 4.600242 4.917475 3.663959 5.533741 5.997431 11 12 13 14 15 11 O 0.000000 12 O 2.737862 0.000000 13 S 1.446547 1.614769 0.000000 14 C 2.752080 2.701748 2.055132 0.000000 15 H 2.951808 3.646448 2.610700 1.090658 0.000000 16 H 2.899670 2.907884 2.543740 1.094398 1.763492 17 C 3.879286 1.554946 2.804897 2.751097 3.840481 18 H 4.663420 2.071002 3.605055 3.841105 4.927672 19 H 3.786210 2.127851 3.059425 2.696138 3.738892 16 17 18 19 16 H 0.000000 17 C 2.693858 0.000000 18 H 3.758902 1.098506 0.000000 19 H 2.203201 1.098223 1.813669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428782 0.7158800 0.6031081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5629579741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528004918394E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.22D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001533667 -0.001597307 -0.008820272 2 6 -0.002813063 -0.002074179 -0.008917476 3 1 0.000096285 -0.000004881 0.000134071 4 6 -0.001709497 0.000535079 0.002949268 5 6 -0.003471627 0.000180515 0.003652788 6 6 0.000172380 -0.001934702 0.002513474 7 6 0.001956225 0.001898050 0.001400088 8 1 -0.000203579 -0.000026973 0.000226283 9 1 -0.000131990 0.000210977 0.000154724 10 1 -0.000080739 -0.000042163 0.000086111 11 8 0.001315949 0.005936986 0.003770449 12 8 0.022690589 0.020099418 0.024120020 13 16 0.026873852 -0.021712472 0.026671872 14 6 -0.017310193 0.007503502 -0.021639945 15 1 -0.001026863 0.000365839 -0.001700320 16 1 0.000683953 -0.000858185 0.000075081 17 6 -0.025618835 -0.008712799 -0.023564606 18 1 -0.000941250 -0.000347846 -0.001152029 19 1 0.001052071 0.000581141 0.000040418 ------------------------------------------------------------------- Cartesian Forces: Max 0.026873852 RMS 0.010095291 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002970224 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23224 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647811 -0.597728 0.613431 2 6 0 0.933079 0.777989 0.480573 3 1 0 1.383854 -2.604988 0.263402 4 6 0 1.597612 -1.542409 0.165475 5 6 0 2.145878 1.196543 -0.101338 6 6 0 3.059400 0.253906 -0.563234 7 6 0 2.780325 -1.118308 -0.428706 8 1 0 2.351154 2.259939 -0.217054 9 1 0 3.985631 0.571241 -1.037998 10 1 0 3.496633 -1.849784 -0.801983 11 8 0 -3.204192 -0.627425 -0.132937 12 8 0 -1.247370 1.285853 -0.378404 13 16 0 -1.870863 -0.213597 -0.518326 14 6 0 -0.724539 -0.985205 0.963192 15 1 0 -0.911236 -2.059806 1.019422 16 1 0 -1.120411 -0.539766 1.883132 17 6 0 -0.228040 1.694179 0.668366 18 1 0 -0.042716 2.745460 0.398870 19 1 0 -0.729371 1.626583 1.645250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411250 0.000000 3 H 2.166420 3.419780 0.000000 4 C 1.412519 2.434161 1.088281 0.000000 5 C 2.444281 1.408790 3.894272 2.806002 0.000000 6 C 2.815241 2.425992 3.415268 2.427878 1.391559 7 C 2.429953 2.799116 2.153917 1.389864 2.422443 8 H 3.428898 2.166517 4.983375 3.895126 1.089192 9 H 3.903171 3.415680 4.307124 3.408592 2.157087 10 H 3.418601 3.888695 2.483790 2.153308 3.405224 11 O 3.923758 4.412324 5.011787 4.897303 5.652531 12 O 2.850145 2.397943 4.740664 4.048308 3.405713 13 S 2.787857 3.137377 4.113761 3.776724 4.277450 14 C 1.468270 2.467686 2.749313 2.517780 3.759328 15 H 2.175576 3.427089 2.477142 2.700231 4.604982 16 H 2.177638 2.814333 3.627672 3.367979 4.197801 17 C 2.454174 1.490929 4.609234 3.749855 2.544715 18 H 3.420492 2.197679 5.539020 4.596844 2.727508 19 H 2.812265 2.200074 4.927617 4.200844 3.391543 6 7 8 9 10 6 C 0.000000 7 C 1.406752 0.000000 8 H 2.155371 3.411970 0.000000 9 H 1.088120 2.163001 2.489410 0.000000 10 H 2.161871 1.089720 4.306285 2.481166 0.000000 11 O 6.339912 6.011896 6.261455 7.345031 6.844183 12 O 4.432533 4.690933 3.731522 5.322596 5.702386 13 S 4.952582 4.739207 4.902507 5.931656 5.618503 14 C 4.264219 3.773482 4.624265 5.349110 4.656354 15 H 4.860455 4.075674 5.552681 5.927452 4.773986 16 H 4.907692 4.571109 4.929594 5.986568 5.499371 17 C 3.794534 4.261914 2.785013 4.682701 5.347410 18 H 4.093484 4.856248 2.519069 4.797853 5.923285 19 H 4.595262 4.914640 3.654990 5.526735 5.994429 11 12 13 14 15 11 O 0.000000 12 O 2.747733 0.000000 13 S 1.448290 1.629930 0.000000 14 C 2.734627 2.689040 2.025915 0.000000 15 H 2.938927 3.641474 2.587284 1.092147 0.000000 16 H 2.900752 2.909217 2.537038 1.096093 1.760758 17 C 3.858680 1.517067 2.783292 2.740900 3.831762 18 H 4.653397 2.045923 3.597136 3.834215 4.922397 19 H 3.790414 2.116506 3.061099 2.699382 3.743554 16 17 18 19 16 H 0.000000 17 C 2.694901 0.000000 18 H 3.762602 1.100984 0.000000 19 H 2.214174 1.100093 1.810206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531583 0.7182518 0.6039342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8586938154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000047 -0.000007 -0.000164 Rot= 1.000000 -0.000021 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574716361614E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-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 -0.002659197 -0.001606511 -0.008869842 2 6 -0.003480835 -0.001626406 -0.008608068 3 1 0.000116844 -0.000029735 0.000173762 4 6 -0.001413022 0.000136255 0.002417105 5 6 -0.002961080 0.000172198 0.003115419 6 6 0.000045296 -0.001291605 0.002730060 7 6 0.001577742 0.001411343 0.001801744 8 1 -0.000165246 -0.000012668 0.000267709 9 1 -0.000103429 0.000189188 0.000207245 10 1 -0.000033512 -0.000025104 0.000148849 11 8 0.001854575 0.006564298 0.003808665 12 8 0.014857100 0.016490741 0.017805064 13 16 0.025851549 -0.020586329 0.024874176 14 6 -0.014899560 0.006177900 -0.019744528 15 1 -0.000972959 0.000284537 -0.001626327 16 1 0.000470180 -0.000774561 -0.000148864 17 6 -0.018308390 -0.005773991 -0.017441144 18 1 -0.000601102 -0.000182715 -0.000840853 19 1 0.000825045 0.000483164 -0.000070169 ------------------------------------------------------------------- Cartesian Forces: Max 0.025851549 RMS 0.008513652 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 = 0.000006450 at pt 29 Maximum DWI gradient std dev = 0.003703009 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 3.50130 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645186 -0.599031 0.605849 2 6 0 0.929949 0.776714 0.473446 3 1 0 1.385094 -2.605424 0.265380 4 6 0 1.596497 -1.542444 0.167273 5 6 0 2.143579 1.196675 -0.098952 6 6 0 3.059392 0.253048 -0.560823 7 6 0 2.781504 -1.117291 -0.426986 8 1 0 2.349719 2.259890 -0.214116 9 1 0 3.984816 0.573007 -1.035567 10 1 0 3.496599 -1.849934 -0.800048 11 8 0 -3.202849 -0.623025 -0.130462 12 8 0 -1.240441 1.295186 -0.369076 13 16 0 -1.862847 -0.219952 -0.510801 14 6 0 -0.736087 -0.980673 0.947349 15 1 0 -0.920505 -2.057411 1.003593 16 1 0 -1.116880 -0.546979 1.881393 17 6 0 -0.240517 1.690634 0.656118 18 1 0 -0.047156 2.744241 0.391934 19 1 0 -0.722424 1.630994 1.645038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411132 0.000000 3 H 2.165409 3.418962 0.000000 4 C 1.409741 2.432390 1.088229 0.000000 5 C 2.442639 1.406024 3.894097 2.805877 0.000000 6 C 2.813459 2.424554 3.414198 2.427751 1.393725 7 C 2.428826 2.797550 2.154964 1.392171 2.422601 8 H 3.428003 2.165248 4.983141 3.894938 1.089120 9 H 3.901416 3.413331 4.307371 3.409695 2.157861 10 H 3.416411 3.886998 2.482811 2.154216 3.406468 11 O 3.917920 4.404997 5.013564 4.895682 5.647707 12 O 2.845017 2.385215 4.744547 4.048213 3.396213 13 S 2.771432 3.124387 4.103908 3.765081 4.269414 14 C 1.473155 2.467523 2.757591 2.522906 3.758732 15 H 2.176342 3.426004 2.482150 2.701838 4.603618 16 H 2.175914 2.814958 3.620576 3.360295 4.194365 17 C 2.455516 1.496199 4.609924 3.750518 2.549126 18 H 3.420901 2.198304 5.539519 4.596491 2.726765 19 H 2.814832 2.198354 4.928725 4.199035 3.382914 6 7 8 9 10 6 C 0.000000 7 C 1.404622 0.000000 8 H 2.156677 3.411320 0.000000 9 H 1.088194 2.162276 2.488754 0.000000 10 H 2.161230 1.089634 4.306890 2.482835 0.000000 11 O 6.337853 6.012047 6.256933 7.342496 6.843702 12 O 4.428474 4.690356 3.720741 5.316866 5.702373 13 S 4.945166 4.730987 4.897280 5.924468 5.609293 14 C 4.266417 3.779009 4.623034 5.350963 4.660970 15 H 4.860577 4.078634 5.551241 5.927854 4.775665 16 H 4.903643 4.566320 4.928183 5.982502 5.492906 17 C 3.799605 4.264994 2.791180 4.686612 5.349961 18 H 4.094438 4.856272 2.519306 4.796750 5.923298 19 H 4.589846 4.911605 3.645549 5.519337 5.991282 11 12 13 14 15 11 O 0.000000 12 O 2.754545 0.000000 13 S 1.450080 1.644116 0.000000 14 C 2.715604 2.677103 1.993612 0.000000 15 H 2.924489 3.636824 2.560792 1.093865 0.000000 16 H 2.899071 2.910919 2.527055 1.097967 1.757982 17 C 3.840200 1.485681 2.764777 2.732450 3.825044 18 H 4.644327 2.025543 3.591393 3.828589 4.918610 19 H 3.792824 2.106600 3.061733 2.703287 3.749003 16 17 18 19 16 H 0.000000 17 C 2.697447 0.000000 18 H 3.767616 1.103299 0.000000 19 H 2.225989 1.101705 1.807090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634200 0.7208365 0.6047926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1548845298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000036 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612040598808E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003463779 -0.001459682 -0.008771676 2 6 -0.003789302 -0.001312335 -0.007993368 3 1 0.000123776 -0.000048133 0.000210999 4 6 -0.001180891 -0.000211045 0.001773229 5 6 -0.002403809 0.000127469 0.002455706 6 6 -0.000050267 -0.000707694 0.002878050 7 6 0.001174126 0.000953514 0.002200258 8 1 -0.000119894 -0.000001407 0.000307027 9 1 -0.000060313 0.000155435 0.000269353 10 1 0.000023540 -0.000005028 0.000229726 11 8 0.002322349 0.007095169 0.003873958 12 8 0.006719634 0.012540611 0.011198051 13 16 0.023730021 -0.018823062 0.021680192 14 6 -0.011948045 0.004413790 -0.016945838 15 1 -0.000837770 0.000166344 -0.001456697 16 1 0.000281384 -0.000700190 -0.000301456 17 6 -0.010857923 -0.002540648 -0.010980542 18 1 -0.000274218 -0.000026778 -0.000535099 19 1 0.000611381 0.000383668 -0.000091873 ------------------------------------------------------------------- Cartesian Forces: Max 0.023730021 RMS 0.006867709 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 = 0.000004905 at pt 33 Maximum DWI gradient std dev = 0.004429640 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 = 0.26860 NET REACTION COORDINATE UP TO THIS POINT = 3.76990 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641150 -0.600499 0.596265 2 6 0 0.925752 0.775382 0.465049 3 1 0 1.386675 -2.606180 0.268335 4 6 0 1.595264 -1.542826 0.168836 5 6 0 2.141221 1.196787 -0.096631 6 6 0 3.059318 0.252501 -0.557585 7 6 0 2.782611 -1.116443 -0.424343 8 1 0 2.348485 2.259945 -0.209883 9 1 0 3.984420 0.574777 -1.031553 10 1 0 3.497348 -1.849872 -0.796364 11 8 0 -3.200793 -0.616943 -0.127177 12 8 0 -1.237733 1.304134 -0.362019 13 16 0 -1.853575 -0.227313 -0.502682 14 6 0 -0.747548 -0.976972 0.930408 15 1 0 -0.930145 -2.056012 0.985956 16 1 0 -1.114402 -0.555462 1.877821 17 6 0 -0.249162 1.689377 0.646870 18 1 0 -0.049084 2.744539 0.386580 19 1 0 -0.715857 1.635519 1.644635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411122 0.000000 3 H 2.164741 3.418495 0.000000 4 C 1.407484 2.431066 1.088177 0.000000 5 C 2.441424 1.403720 3.894239 2.806069 0.000000 6 C 2.811853 2.423074 3.413493 2.427827 1.395370 7 C 2.427693 2.796059 2.155865 1.394079 2.422769 8 H 3.427391 2.164169 4.983266 3.895105 1.089078 9 H 3.899810 3.411087 4.307722 3.410754 2.158323 10 H 3.414414 3.885387 2.482040 2.154951 3.407468 11 O 3.909496 4.395187 5.015810 4.893571 5.641600 12 O 2.841854 2.375771 4.751360 4.051279 3.391059 13 S 2.751473 3.109109 4.093006 3.751800 4.260438 14 C 1.477114 2.467233 2.765424 2.527638 3.758327 15 H 2.177004 3.425272 2.487031 2.703467 4.602823 16 H 2.174023 2.815901 3.612655 3.352284 4.191410 17 C 2.457386 1.499623 4.612056 3.752008 2.551347 18 H 3.421939 2.198645 5.541262 4.597042 2.725154 19 H 2.817858 2.196847 4.930198 4.197755 3.374521 6 7 8 9 10 6 C 0.000000 7 C 1.402971 0.000000 8 H 2.157780 3.410932 0.000000 9 H 1.088265 2.161775 2.488216 0.000000 10 H 2.160755 1.089573 4.307488 2.484245 0.000000 11 O 6.334838 6.011566 6.251224 7.339303 6.843465 12 O 4.428186 4.693212 3.714523 5.315178 5.705910 13 S 4.936573 4.721325 4.891778 5.916523 5.599226 14 C 4.268250 3.783758 4.622047 5.352452 4.665066 15 H 4.860820 4.081212 5.550399 5.928266 4.777223 16 H 4.899382 4.560852 4.927130 5.978284 5.485891 17 C 3.802810 4.267525 2.794162 4.688567 5.352154 18 H 4.094370 4.856261 2.517724 4.794593 5.923272 19 H 4.584153 4.908487 3.635841 5.511784 5.988116 11 12 13 14 15 11 O 0.000000 12 O 2.756681 0.000000 13 S 1.451830 1.656617 0.000000 14 C 2.695648 2.667226 1.959344 0.000000 15 H 2.909609 3.633487 2.532371 1.095789 0.000000 16 H 2.894274 2.913794 2.514130 1.099929 1.755284 17 C 3.824968 1.464084 2.751238 2.727306 3.821865 18 H 4.636462 2.011978 3.588716 3.825343 4.917399 19 H 3.793126 2.099722 3.061946 2.708548 3.755952 16 17 18 19 16 H 0.000000 17 C 2.702440 0.000000 18 H 3.774747 1.105057 0.000000 19 H 2.239109 1.102833 1.804776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730027 0.7235941 0.6056480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4291924537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000054 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640825411969E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003743304 -0.001214469 -0.008406574 2 6 -0.003726390 -0.001047433 -0.007114235 3 1 0.000112377 -0.000056635 0.000229314 4 6 -0.001041552 -0.000456021 0.001057287 5 6 -0.001865773 0.000066834 0.001751671 6 6 -0.000067108 -0.000290484 0.002927127 7 6 0.000832364 0.000575017 0.002530311 8 1 -0.000072739 0.000004400 0.000328865 9 1 -0.000004599 0.000111838 0.000334195 10 1 0.000084929 0.000012218 0.000322487 11 8 0.002608514 0.007449464 0.003970358 12 8 0.000240078 0.009107805 0.006116719 13 16 0.020458375 -0.016355959 0.017063507 14 6 -0.008609133 0.002292557 -0.013274050 15 1 -0.000621325 0.000019149 -0.001193571 16 1 0.000155406 -0.000642526 -0.000345753 17 6 -0.005141455 0.000042534 -0.005932031 18 1 -0.000039173 0.000078707 -0.000302235 19 1 0.000440509 0.000303002 -0.000063394 ------------------------------------------------------------------- Cartesian Forces: Max 0.020458375 RMS 0.005417460 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 = 0.000002978 at pt 33 Maximum DWI gradient std dev = 0.004144616 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.03810 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635951 -0.602028 0.584673 2 6 0 0.920606 0.774049 0.455529 3 1 0 1.388378 -2.607237 0.272158 4 6 0 1.593830 -1.543593 0.169821 5 6 0 2.138870 1.196855 -0.094600 6 6 0 3.059280 0.252231 -0.553389 7 6 0 2.783671 -1.115814 -0.420548 8 1 0 2.347636 2.260076 -0.204324 9 1 0 3.984893 0.576299 -1.025295 10 1 0 3.499341 -1.849573 -0.790042 11 8 0 -3.197970 -0.608804 -0.122819 12 8 0 -1.239742 1.312551 -0.357030 13 16 0 -1.843563 -0.235352 -0.494912 14 6 0 -0.757565 -0.975293 0.914111 15 1 0 -0.938443 -2.056686 0.968154 16 1 0 -1.112551 -0.565657 1.873297 17 6 0 -0.254091 1.690543 0.640512 18 1 0 -0.048710 2.746313 0.382553 19 1 0 -0.709621 1.640254 1.644308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411133 0.000000 3 H 2.164411 3.418411 0.000000 4 C 1.405766 2.430293 1.088128 0.000000 5 C 2.440524 1.401989 3.894722 2.806606 0.000000 6 C 2.810243 2.421597 3.413209 2.428077 1.396408 7 C 2.426345 2.794657 2.156624 1.395440 2.422901 8 H 3.426955 2.163352 4.983768 3.895652 1.089065 9 H 3.898188 3.409076 4.308153 3.411661 2.158492 10 H 3.412508 3.883904 2.481630 2.155443 3.408114 11 O 3.898659 4.382857 5.018399 4.890890 5.634097 12 O 2.840888 2.370093 4.761054 4.057617 3.390763 13 S 2.729093 3.092388 4.081628 3.737517 4.251028 14 C 1.479778 2.467135 2.771356 2.531005 3.758332 15 H 2.177568 3.425188 2.490304 2.704257 4.602698 16 H 2.172356 2.817553 3.603656 3.344052 4.189368 17 C 2.459913 1.501363 4.615658 3.754463 2.551544 18 H 3.423595 2.198801 5.544178 4.598531 2.722867 19 H 2.821563 2.195711 4.932097 4.197247 3.366646 6 7 8 9 10 6 C 0.000000 7 C 1.401839 0.000000 8 H 2.158639 3.410793 0.000000 9 H 1.088337 2.161458 2.487912 0.000000 10 H 2.160379 1.089546 4.307981 2.485148 0.000000 11 O 6.330872 6.010469 6.244266 7.335697 6.843878 12 O 4.432203 4.699877 3.713543 5.318408 5.713618 13 S 4.927375 4.710843 4.886486 5.908552 5.589225 14 C 4.269505 3.787006 4.621772 5.353470 4.667949 15 H 4.860862 4.082630 5.550446 5.928380 4.777873 16 H 4.895091 4.554662 4.926882 5.974097 5.478262 17 C 3.804282 4.269600 2.794118 4.688863 5.354171 18 H 4.093414 4.856273 2.514622 4.791759 5.923328 19 H 4.578329 4.905368 3.626078 5.504294 5.985008 11 12 13 14 15 11 O 0.000000 12 O 2.753382 0.000000 13 S 1.453388 1.667217 0.000000 14 C 2.676773 2.661301 1.926720 0.000000 15 H 2.896903 3.632995 2.505407 1.097747 0.000000 16 H 2.887094 2.918596 2.500379 1.101751 1.752931 17 C 3.812623 1.452404 2.743115 2.726724 3.823273 18 H 4.629260 2.005297 3.589118 3.825622 4.919691 19 H 3.791158 2.096133 3.062676 2.715985 3.765224 16 17 18 19 16 H 0.000000 17 C 2.710563 0.000000 18 H 3.784603 1.106063 0.000000 19 H 2.254071 1.103469 1.803384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810536 0.7263873 0.6064339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6584899901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000044 -0.000034 -0.000058 Rot= 1.000000 -0.000065 0.000056 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.663003992596E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.17D-09 Max=6.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003407776 -0.000953897 -0.007634680 2 6 -0.003397480 -0.000774176 -0.006138330 3 1 0.000084312 -0.000054743 0.000209229 4 6 -0.000950490 -0.000574986 0.000351566 5 6 -0.001439301 0.000017920 0.001116253 6 6 0.000021324 -0.000092164 0.002885283 7 6 0.000659302 0.000298942 0.002707830 8 1 -0.000035102 0.000003241 0.000314850 9 1 0.000053111 0.000067970 0.000390599 10 1 0.000140338 0.000021054 0.000406228 11 8 0.002636202 0.007573141 0.004040005 12 8 -0.003417824 0.006674855 0.003550367 13 16 0.016415783 -0.013329254 0.011691054 14 6 -0.005320786 0.000155279 -0.009229144 15 1 -0.000364778 -0.000123329 -0.000882402 16 1 0.000111969 -0.000597276 -0.000284342 17 6 -0.002175521 0.001318878 -0.003263270 18 1 0.000059933 0.000118061 -0.000191377 19 1 0.000326783 0.000250483 -0.000039719 ------------------------------------------------------------------- Cartesian Forces: Max 0.016415783 RMS 0.004204269 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 = 0.000001728 at pt 33 Maximum DWI gradient std dev = 0.003462493 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 4.30642 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630314 -0.603563 0.571618 2 6 0 0.914719 0.772829 0.445040 3 1 0 1.389866 -2.608522 0.276125 4 6 0 1.592203 -1.544711 0.169862 5 6 0 2.136501 1.196872 -0.093051 6 6 0 3.059487 0.252088 -0.548114 7 6 0 2.784928 -1.115432 -0.415519 8 1 0 2.347176 2.260204 -0.197973 9 1 0 3.986692 0.577414 -1.016184 10 1 0 3.503018 -1.849119 -0.780444 11 8 0 -3.194498 -0.598323 -0.117187 12 8 0 -1.245761 1.320564 -0.352812 13 16 0 -1.833559 -0.243505 -0.488582 14 6 0 -0.764813 -0.976706 0.900366 15 1 0 -0.943620 -2.060310 0.952021 16 1 0 -1.110297 -0.577910 1.869213 17 6 0 -0.256982 1.693290 0.635538 18 1 0 -0.047305 2.748963 0.378553 19 1 0 -0.703451 1.645405 1.643917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411157 0.000000 3 H 2.164277 3.418748 0.000000 4 C 1.404421 2.430165 1.088084 0.000000 5 C 2.439662 1.400752 3.895482 2.807430 0.000000 6 C 2.808348 2.420239 3.413224 2.428353 1.396997 7 C 2.424625 2.793524 2.157287 1.396260 2.423055 8 H 3.426522 2.162796 4.984547 3.896494 1.089067 9 H 3.896292 3.407401 4.308568 3.412286 2.158497 10 H 3.410558 3.882746 2.481621 2.155680 3.408510 11 O 3.886344 4.368274 5.021154 4.887796 5.625198 12 O 2.841917 2.367330 4.772820 4.066574 3.394476 13 S 2.706351 3.075324 4.070449 3.723242 4.241758 14 C 1.481111 2.467594 2.774011 2.532151 3.758848 15 H 2.178093 3.425950 2.490488 2.703334 4.603103 16 H 2.171207 2.820187 3.593346 3.335567 4.188321 17 C 2.463111 1.502138 4.620268 3.757791 2.550693 18 H 3.425766 2.198867 5.547847 4.600780 2.720368 19 H 2.826060 2.194805 4.934443 4.197584 3.359102 6 7 8 9 10 6 C 0.000000 7 C 1.401098 0.000000 8 H 2.159286 3.410846 0.000000 9 H 1.088410 2.161195 2.487823 0.000000 10 H 2.160039 1.089550 4.308338 2.485473 0.000000 11 O 6.326233 6.009154 6.236013 7.332124 6.845518 12 O 4.440151 4.710038 3.717001 5.326433 5.725439 13 S 4.918440 4.700640 4.881759 5.901491 5.580523 14 C 4.270046 3.788331 4.622598 5.353994 4.669112 15 H 4.860294 4.082283 5.551457 5.927849 4.776885 16 H 4.890753 4.547715 4.927705 5.969890 5.469857 17 C 3.804873 4.271634 2.792449 4.688510 5.356423 18 H 4.092096 4.856505 2.510937 4.788950 5.923717 19 H 4.572311 4.902273 3.616194 5.496742 5.981940 11 12 13 14 15 11 O 0.000000 12 O 2.745036 0.000000 13 S 1.454642 1.676381 0.000000 14 C 2.661195 2.660680 1.899732 0.000000 15 H 2.889128 3.636507 2.483567 1.099471 0.000000 16 H 2.879252 2.925739 2.488801 1.103206 1.751152 17 C 3.800932 1.446873 2.738689 2.730733 3.828987 18 H 4.621137 2.002877 3.591309 3.829846 4.925582 19 H 3.786967 2.094409 3.064748 2.726188 3.777397 16 17 18 19 16 H 0.000000 17 C 2.721847 0.000000 18 H 3.797381 1.106550 0.000000 19 H 2.271434 1.103837 1.802641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872312 0.7290564 0.6070853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8350018059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000126 -0.000079 0.000037 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680237616828E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-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 -0.002630518 -0.000752533 -0.006437567 2 6 -0.002941342 -0.000526753 -0.005220209 3 1 0.000050400 -0.000047439 0.000145737 4 6 -0.000795863 -0.000594416 -0.000252566 5 6 -0.001151222 -0.000014959 0.000597803 6 6 0.000197145 -0.000045556 0.002799354 7 6 0.000699101 0.000106353 0.002691339 8 1 -0.000017422 -0.000002570 0.000258859 9 1 0.000099924 0.000036237 0.000430146 10 1 0.000181089 0.000023176 0.000454481 11 8 0.002420254 0.007463085 0.003986096 12 8 -0.004907433 0.004952303 0.002723175 13 16 0.012289485 -0.010163228 0.006751450 14 6 -0.002619071 -0.001500747 -0.005649764 15 1 -0.000135477 -0.000219303 -0.000594815 16 1 0.000123756 -0.000548089 -0.000179744 17 6 -0.001177621 0.001512065 -0.002286757 18 1 0.000057506 0.000108543 -0.000178377 19 1 0.000257309 0.000213831 -0.000038642 ------------------------------------------------------------------- Cartesian Forces: Max 0.012289485 RMS 0.003212440 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 = 0.000000996 at pt 33 Maximum DWI gradient std dev = 0.003494826 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 = 0.26836 NET REACTION COORDINATE UP TO THIS POINT = 4.57478 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625175 -0.605150 0.558214 2 6 0 0.908379 0.771758 0.433793 3 1 0 1.390908 -2.609967 0.278955 4 6 0 1.590651 -1.546107 0.168713 5 6 0 2.134051 1.196825 -0.092176 6 6 0 3.060231 0.251950 -0.541655 7 6 0 2.786827 -1.115308 -0.409402 8 1 0 2.346785 2.260246 -0.191978 9 1 0 3.990123 0.578218 -1.003881 10 1 0 3.508671 -1.848600 -0.767711 11 8 0 -3.190684 -0.585452 -0.110300 12 8 0 -1.254893 1.328019 -0.348262 13 16 0 -1.824317 -0.251172 -0.484336 14 6 0 -0.768687 -0.981405 0.890137 15 1 0 -0.944871 -2.066872 0.938602 16 1 0 -1.106842 -0.591966 1.866441 17 6 0 -0.259425 1.696485 0.630587 18 1 0 -0.046277 2.751666 0.373181 19 1 0 -0.697161 1.650924 1.643209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411227 0.000000 3 H 2.164168 3.419485 0.000000 4 C 1.403301 2.430691 1.088048 0.000000 5 C 2.438612 1.399856 3.896366 2.808385 0.000000 6 C 2.806034 2.419124 3.413298 2.428435 1.397365 7 C 2.422660 2.792949 2.157876 1.396654 2.423367 8 H 3.425963 2.162451 4.985424 3.897455 1.089073 9 H 3.894018 3.406099 4.308841 3.412506 2.158444 10 H 3.408635 3.882191 2.481957 2.155735 3.408892 11 O 3.874026 4.352054 5.024058 4.884861 5.615126 12 O 2.844907 2.366597 4.785541 4.077374 3.401137 13 S 2.685559 3.058918 4.060074 3.710167 4.233104 14 C 1.481416 2.468681 2.773014 2.530971 3.759723 15 H 2.178617 3.427418 2.487157 2.700518 4.603693 16 H 2.170602 2.823710 3.582066 3.327031 4.188000 17 C 2.466836 1.502536 4.625232 3.761716 2.549661 18 H 3.428308 2.198881 5.551710 4.603498 2.718073 19 H 2.831193 2.193942 4.937248 4.198717 3.351646 6 7 8 9 10 6 C 0.000000 7 C 1.400584 0.000000 8 H 2.159753 3.411052 0.000000 9 H 1.088487 2.160870 2.487763 0.000000 10 H 2.159748 1.089569 4.308603 2.485361 0.000000 11 O 6.321490 6.008397 6.226413 7.329161 6.849021 12 O 4.451474 4.723249 3.723648 5.338748 5.740940 13 S 4.910725 4.692014 4.877580 5.896230 5.574302 14 C 4.269872 3.787930 4.624440 5.354064 4.668649 15 H 4.858903 4.080216 5.553122 5.926543 4.774221 16 H 4.886268 4.540265 4.929476 5.965495 5.460847 17 C 3.805383 4.274039 2.790478 4.688354 5.359236 18 H 4.090953 4.857201 2.507518 4.786722 5.924672 19 H 4.566043 4.899329 3.606216 5.488936 5.978982 11 12 13 14 15 11 O 0.000000 12 O 2.732267 0.000000 13 S 1.455542 1.684222 0.000000 14 C 2.650231 2.665234 1.880631 0.000000 15 H 2.887642 3.643819 2.468795 1.100740 0.000000 16 H 2.872272 2.934820 2.481343 1.104165 1.749991 17 C 3.787932 1.443907 2.735929 2.738213 3.837651 18 H 4.610574 2.001999 3.593577 3.837309 4.934114 19 H 3.780718 2.093153 3.068371 2.738867 3.792076 16 17 18 19 16 H 0.000000 17 C 2.735408 0.000000 18 H 3.812413 1.106840 0.000000 19 H 2.290900 1.104125 1.802291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918691 0.7313990 0.6075307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9598239567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000213 -0.000133 0.000111 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693850319611E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001742785 -0.000643704 -0.005034328 2 6 -0.002445704 -0.000377533 -0.004399810 3 1 0.000025809 -0.000041823 0.000058330 4 6 -0.000514907 -0.000558177 -0.000672717 5 6 -0.000958153 -0.000049066 0.000183281 6 6 0.000422011 -0.000039398 0.002698643 7 6 0.000895942 -0.000014527 0.002512861 8 1 -0.000021236 -0.000007946 0.000173425 9 1 0.000129413 0.000022590 0.000449386 10 1 0.000203595 0.000025122 0.000454152 11 8 0.002029632 0.007130521 0.003759675 12 8 -0.005297089 0.003563632 0.002496775 13 16 0.008710409 -0.007384471 0.003248844 14 6 -0.000854456 -0.002332366 -0.003215486 15 1 0.000015047 -0.000250092 -0.000387028 16 1 0.000140272 -0.000480314 -0.000097665 17 6 -0.000966310 0.001185948 -0.001979866 18 1 0.000017039 0.000074509 -0.000199909 19 1 0.000211469 0.000177094 -0.000048565 ------------------------------------------------------------------- Cartesian Forces: Max 0.008710409 RMS 0.002484194 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 = 0.000000436 at pt 33 Maximum DWI gradient std dev = 0.003270746 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 = 0.26839 NET REACTION COORDINATE UP TO THIS POINT = 4.84317 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621239 -0.606909 0.545669 2 6 0 0.902011 0.770705 0.422223 3 1 0 1.391651 -2.611546 0.279504 4 6 0 1.589660 -1.547678 0.166437 5 6 0 2.131527 1.196668 -0.092149 6 6 0 3.061808 0.251829 -0.534050 7 6 0 2.789811 -1.115387 -0.402543 8 1 0 2.345912 2.260153 -0.187702 9 1 0 3.995242 0.579045 -0.988595 10 1 0 3.516265 -1.847988 -0.752905 11 8 0 -3.186998 -0.570607 -0.102492 12 8 0 -1.266286 1.334449 -0.343081 13 16 0 -1.816414 -0.257938 -0.482021 14 6 0 -0.769667 -0.988395 0.882855 15 1 0 -0.942870 -2.075294 0.927663 16 1 0 -1.102287 -0.606768 1.864731 17 6 0 -0.262103 1.699226 0.625123 18 1 0 -0.046378 2.753707 0.365913 19 1 0 -0.690791 1.656369 1.642039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411344 0.000000 3 H 2.164012 3.420488 0.000000 4 C 1.402391 2.431704 1.088029 0.000000 5 C 2.437350 1.399190 3.897183 2.809256 0.000000 6 C 2.803498 2.418349 3.413240 2.428194 1.397648 7 C 2.420818 2.793094 2.158363 1.396774 2.423898 8 H 3.425256 2.162248 4.986215 3.898321 1.089078 9 H 3.891575 3.405176 4.308902 3.412312 2.158358 10 H 3.407014 3.882370 2.482513 2.155733 3.409403 11 O 3.863172 4.335255 5.027462 4.882975 5.604469 12 O 2.849824 2.367490 4.798240 4.089338 3.409851 13 S 2.668347 3.043944 4.051058 3.699360 4.225413 14 C 1.481164 2.470045 2.769467 2.528335 3.760593 15 H 2.179108 3.429105 2.481463 2.696581 4.604093 16 H 2.170361 2.827626 3.570967 3.319050 4.187996 17 C 2.470802 1.502824 4.630022 3.765873 2.548824 18 H 3.431000 2.198842 5.555297 4.606334 2.716148 19 H 2.836526 2.193027 4.940462 4.200449 3.344280 6 7 8 9 10 6 C 0.000000 7 C 1.400198 0.000000 8 H 2.160053 3.411374 0.000000 9 H 1.088569 2.160468 2.487538 0.000000 10 H 2.159551 1.089583 4.308828 2.485047 0.000000 11 O 6.317453 6.009081 6.215590 7.327445 6.854813 12 O 4.465527 4.738898 3.732164 5.354531 5.759223 13 S 4.905061 4.686027 4.873640 5.893429 5.571275 14 C 4.269189 3.786590 4.626661 5.353836 4.667314 15 H 4.856907 4.077226 5.554838 5.924737 4.770729 16 H 4.881703 4.532952 4.931713 5.960908 5.451941 17 C 3.806182 4.276952 2.788739 4.688697 5.362625 18 H 4.090250 4.858434 2.504623 4.785242 5.926193 19 H 4.559615 4.896687 3.596397 5.480855 5.976252 11 12 13 14 15 11 O 0.000000 12 O 2.715926 0.000000 13 S 1.456126 1.690456 0.000000 14 C 2.643661 2.673042 1.868725 0.000000 15 H 2.891611 3.653182 2.460299 1.101525 0.000000 16 H 2.866582 2.944427 2.477680 1.104697 1.749308 17 C 3.773139 1.441827 2.733522 2.747245 3.847334 18 H 4.597169 2.001285 3.594722 3.846258 4.943533 19 H 3.772779 2.091776 3.072983 2.752700 3.807780 16 17 18 19 16 H 0.000000 17 C 2.749572 0.000000 18 H 3.828079 1.107094 0.000000 19 H 2.310998 1.104413 1.802197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959046 0.7332148 0.6077046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0406494580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000278 -0.000172 0.000133 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704937891101E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001007980 -0.000609058 -0.003768808 2 6 -0.001961104 -0.000339666 -0.003670689 3 1 0.000019584 -0.000039818 -0.000020071 4 6 -0.000160781 -0.000498213 -0.000874976 5 6 -0.000805314 -0.000091013 -0.000134041 6 6 0.000650434 -0.000007495 0.002574163 7 6 0.001132986 -0.000058052 0.002260801 8 1 -0.000037153 -0.000009620 0.000083351 9 1 0.000142754 0.000023259 0.000448128 10 1 0.000210505 0.000029478 0.000417379 11 8 0.001546057 0.006602371 0.003406308 12 8 -0.005146059 0.002427726 0.002318549 13 16 0.005911835 -0.005286562 0.001338799 14 6 0.000032608 -0.002428756 -0.001958991 15 1 0.000081953 -0.000232637 -0.000267423 16 1 0.000137360 -0.000398711 -0.000059182 17 6 -0.000906668 0.000743123 -0.001821064 18 1 -0.000018598 0.000036355 -0.000212806 19 1 0.000177581 0.000137288 -0.000059427 ------------------------------------------------------------------- Cartesian Forces: Max 0.006602371 RMS 0.001980204 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 = 0.000000156 at pt 33 Maximum DWI gradient std dev = 0.003186155 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 = 0.26871 NET REACTION COORDINATE UP TO THIS POINT = 5.11188 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618664 -0.608975 0.534418 2 6 0 0.895975 0.769453 0.410697 3 1 0 1.392615 -2.613264 0.277538 4 6 0 1.589653 -1.549335 0.163361 5 6 0 2.128998 1.196361 -0.093019 6 6 0 3.064428 0.251853 -0.525434 7 6 0 2.794135 -1.115510 -0.395192 8 1 0 2.344136 2.259942 -0.185945 9 1 0 4.001929 0.580269 -0.970846 10 1 0 3.525592 -1.847142 -0.737070 11 8 0 -3.183901 -0.554392 -0.094114 12 8 0 -1.279091 1.339577 -0.337427 13 16 0 -1.810118 -0.263754 -0.480950 14 6 0 -0.768826 -0.996338 0.877076 15 1 0 -0.939041 -2.084310 0.918087 16 1 0 -1.097167 -0.621299 1.863248 17 6 0 -0.265044 1.701063 0.619115 18 1 0 -0.047565 2.754735 0.357035 19 1 0 -0.684382 1.661283 1.640374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411478 0.000000 3 H 2.163831 3.421572 0.000000 4 C 1.401706 2.432928 1.088029 0.000000 5 C 2.435985 1.398687 3.897797 2.809888 0.000000 6 C 2.801084 2.417941 3.413008 2.427690 1.397894 7 C 2.419385 2.793842 2.158725 1.396769 2.424555 8 H 3.424451 2.162108 4.986818 3.898956 1.089093 9 H 3.889293 3.404615 4.308787 3.411850 2.158245 10 H 3.405872 3.883146 2.483136 2.155766 3.410013 11 O 3.854547 4.318887 5.032055 4.882931 5.593928 12 O 2.856299 2.369735 4.810525 4.101986 3.419841 13 S 2.655020 3.030757 4.043884 3.691381 4.218893 14 C 1.480741 2.471252 2.765091 2.525395 3.761170 15 H 2.179510 3.430553 2.475220 2.692601 4.604129 16 H 2.170258 2.831380 3.561098 3.312079 4.187960 17 C 2.474750 1.503097 4.634428 3.769973 2.548194 18 H 3.433639 2.198749 5.558404 4.609014 2.714499 19 H 2.841679 2.192030 4.943986 4.202484 3.337051 6 7 8 9 10 6 C 0.000000 7 C 1.399894 0.000000 8 H 2.160207 3.411739 0.000000 9 H 1.088649 2.160049 2.487096 0.000000 10 H 2.159455 1.089585 4.309028 2.484729 0.000000 11 O 6.314878 6.011856 6.203878 7.327501 6.863081 12 O 4.481590 4.756255 3.741362 5.372796 5.779262 13 S 4.901941 4.683160 4.869692 5.893409 5.571581 14 C 4.268355 3.785177 4.628597 5.353561 4.665979 15 H 4.854810 4.074295 5.556138 5.922942 4.767467 16 H 4.877199 4.526260 4.933895 5.956227 5.443735 17 C 3.807306 4.280242 2.787165 4.689478 5.366369 18 H 4.089947 4.860031 2.501975 4.784346 5.928051 19 H 4.553108 4.894302 3.586887 5.472529 5.973707 11 12 13 14 15 11 O 0.000000 12 O 2.697151 0.000000 13 S 1.456500 1.695069 0.000000 14 C 2.640286 2.681769 1.861506 0.000000 15 H 2.899069 3.662643 2.455709 1.101971 0.000000 16 H 2.861853 2.953152 2.476167 1.104987 1.748924 17 C 3.757060 1.440117 2.730916 2.756140 3.856515 18 H 4.581535 2.000402 3.594453 3.855024 4.952360 19 H 3.763676 2.090184 3.077834 2.766352 3.823090 16 17 18 19 16 H 0.000000 17 C 2.762909 0.000000 18 H 3.842910 1.107343 0.000000 19 H 2.330289 1.104716 1.802258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003736 0.7343983 0.6075648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0888943098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 0.000088 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714189614253E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 -0.000501920 -0.000606985 -0.002835023 2 6 -0.001518665 -0.000363718 -0.003042377 3 1 0.000029038 -0.000037773 -0.000068718 4 6 0.000174598 -0.000428535 -0.000898669 5 6 -0.000656859 -0.000126862 -0.000347468 6 6 0.000836594 0.000056906 0.002408050 7 6 0.001320151 -0.000035034 0.002016176 8 1 -0.000052390 -0.000008815 0.000010597 9 1 0.000143686 0.000030327 0.000428978 10 1 0.000207864 0.000035006 0.000368746 11 8 0.001040486 0.005925080 0.003010862 12 8 -0.004663843 0.001565441 0.002076582 13 16 0.003748971 -0.003801533 0.000502282 14 6 0.000370805 -0.002152468 -0.001436167 15 1 0.000095763 -0.000196107 -0.000207142 16 1 0.000122650 -0.000320029 -0.000050059 17 6 -0.000812149 0.000360639 -0.001662255 18 1 -0.000036433 0.000004954 -0.000207425 19 1 0.000151654 0.000099504 -0.000066970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005925080 RMS 0.001610573 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003663309 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 = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 5.38084 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617260 -0.611431 0.524165 2 6 0 0.890498 0.767840 0.399344 3 1 0 1.394404 -2.615107 0.273630 4 6 0 1.590860 -1.551012 0.159870 5 6 0 2.126590 1.195916 -0.094697 6 6 0 3.068177 0.252172 -0.515975 7 6 0 2.799878 -1.115484 -0.387373 8 1 0 2.341399 2.259674 -0.186717 9 1 0 4.009995 0.582141 -0.951192 10 1 0 3.536517 -1.845907 -0.720581 11 8 0 -3.181761 -0.537375 -0.085348 12 8 0 -1.292485 1.343414 -0.331556 13 16 0 -1.805595 -0.268724 -0.480490 14 6 0 -0.767056 -1.004398 0.871584 15 1 0 -0.934513 -2.093195 0.908788 16 1 0 -1.091782 -0.635140 1.861348 17 6 0 -0.268014 1.701896 0.612680 18 1 0 -0.049411 2.754711 0.347091 19 1 0 -0.677862 1.665408 1.638247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411604 0.000000 3 H 2.163663 3.422580 0.000000 4 C 1.401220 2.434117 1.088042 0.000000 5 C 2.434660 1.398302 3.898161 2.810235 0.000000 6 C 2.799052 2.417852 3.412665 2.427077 1.398111 7 C 2.418427 2.794918 2.158970 1.396741 2.425190 8 H 3.423631 2.161979 4.987204 3.899328 1.089124 9 H 3.887408 3.404364 4.308584 3.411307 2.158129 10 H 3.405199 3.884240 2.483701 2.155861 3.410618 11 O 3.848318 4.303696 5.038563 4.885233 5.584172 12 O 2.863705 2.372955 4.822397 4.114958 3.430442 13 S 2.645186 3.019518 4.039084 3.686493 4.213797 14 C 1.480357 2.472109 2.761130 2.522913 3.761419 15 H 2.179807 3.431576 2.469751 2.689302 4.603866 16 H 2.170127 2.834651 3.552779 3.306119 4.187696 17 C 2.478513 1.503370 4.638437 3.773838 2.547651 18 H 3.436090 2.198594 5.561020 4.611376 2.712932 19 H 2.846491 2.190949 4.947652 4.204527 3.329935 6 7 8 9 10 6 C 0.000000 7 C 1.399645 0.000000 8 H 2.160250 3.412061 0.000000 9 H 1.088722 2.159677 2.486514 0.000000 10 H 2.159431 1.089579 4.309189 2.484508 0.000000 11 O 6.314313 6.017096 6.191854 7.329690 6.873939 12 O 4.498910 4.774593 3.750417 5.392567 5.800204 13 S 4.901657 4.683595 4.865867 5.896323 5.575241 14 C 4.267704 3.784222 4.629974 5.353488 4.665176 15 H 4.853063 4.072054 5.556905 5.921579 4.765091 16 H 4.872807 4.520232 4.935712 5.951495 5.436310 17 C 3.808638 4.283655 2.785532 4.690512 5.370190 18 H 4.089858 4.861718 2.499197 4.783762 5.929966 19 H 4.546505 4.891949 3.577650 5.463942 5.971129 11 12 13 14 15 11 O 0.000000 12 O 2.677190 0.000000 13 S 1.456757 1.698368 0.000000 14 C 2.639059 2.689953 1.856848 0.000000 15 H 2.908437 3.671087 2.453073 1.102227 0.000000 16 H 2.857831 2.960370 2.475479 1.105185 1.748722 17 C 3.740521 1.438622 2.728098 2.764073 3.864532 18 H 4.564696 1.999388 3.593081 3.862772 4.959949 19 H 3.754003 2.088436 3.082482 2.779135 3.837326 16 17 18 19 16 H 0.000000 17 C 2.774798 0.000000 18 H 3.856242 1.107585 0.000000 19 H 2.348111 1.105031 1.802391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059115 0.7349132 0.6070796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1120991414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000354 -0.000193 0.000072 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721979524320E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190819 -0.000604435 -0.002225397 2 6 -0.001134161 -0.000398069 -0.002526252 3 1 0.000045783 -0.000033542 -0.000086812 4 6 0.000438832 -0.000354611 -0.000814075 5 6 -0.000499628 -0.000143008 -0.000458941 6 6 0.000953116 0.000134517 0.002198796 7 6 0.001426664 0.000024287 0.001815338 8 1 -0.000059284 -0.000007832 -0.000035122 9 1 0.000135494 0.000037834 0.000396181 10 1 0.000199868 0.000040693 0.000325493 11 8 0.000565190 0.005150892 0.002637930 12 8 -0.003979964 0.000951106 0.001782380 13 16 0.002029538 -0.002728662 0.000209165 14 6 0.000447044 -0.001790351 -0.001247249 15 1 0.000087088 -0.000158921 -0.000177702 16 1 0.000107389 -0.000255811 -0.000052626 17 6 -0.000664856 0.000085048 -0.001482091 18 1 -0.000039330 -0.000016505 -0.000188824 19 1 0.000132037 0.000067369 -0.000070191 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150892 RMS 0.001319424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004447757 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 5.64990 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616744 -0.614285 0.514357 2 6 0 0.885717 0.765805 0.388131 3 1 0 1.397477 -2.617015 0.268641 4 6 0 1.593355 -1.552646 0.156287 5 6 0 2.124479 1.195393 -0.096991 6 6 0 3.073031 0.252899 -0.505864 7 6 0 2.807020 -1.115150 -0.378964 8 1 0 2.337971 2.259419 -0.189472 9 1 0 4.019210 0.584760 -0.930192 10 1 0 3.549002 -1.844164 -0.703258 11 8 0 -3.180854 -0.520120 -0.076207 12 8 0 -1.305696 1.346087 -0.325743 13 16 0 -1.803043 -0.272909 -0.480232 14 6 0 -0.764883 -1.012273 0.865631 15 1 0 -0.929872 -2.101729 0.898948 16 1 0 -1.086154 -0.648389 1.858705 17 6 0 -0.270722 1.701799 0.605965 18 1 0 -0.051447 2.753755 0.336603 19 1 0 -0.671103 1.668623 1.635715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411711 0.000000 3 H 2.163527 3.423397 0.000000 4 C 1.400894 2.435101 1.088060 0.000000 5 C 2.433505 1.398006 3.898292 2.810331 0.000000 6 C 2.797536 2.417983 3.412294 2.426495 1.398293 7 C 2.417891 2.796038 2.159122 1.396739 2.425691 8 H 3.422890 2.161840 4.987385 3.899467 1.089166 9 H 3.886027 3.404340 4.308370 3.410823 2.158031 10 H 3.404897 3.885377 2.484139 2.156005 3.411119 11 O 3.844396 4.290247 5.047475 4.890116 5.575839 12 O 2.871341 2.376686 4.833903 4.127893 3.441096 13 S 2.638391 3.010383 4.037198 3.684888 4.210488 14 C 1.480094 2.472660 2.758150 2.521201 3.761495 15 H 2.180004 3.432207 2.465636 2.686952 4.603474 16 H 2.169861 2.837394 3.545732 3.300860 4.187177 17 C 2.481982 1.503625 4.642072 3.777354 2.547073 18 H 3.438280 2.198381 5.563198 4.613347 2.711300 19 H 2.850905 2.189802 4.951223 4.206310 3.322875 6 7 8 9 10 6 C 0.000000 7 C 1.399436 0.000000 8 H 2.160218 3.412276 0.000000 9 H 1.088779 2.159387 2.485903 0.000000 10 H 2.159441 1.089572 4.309289 2.484405 0.000000 11 O 6.316110 6.024978 6.180300 7.334233 6.887470 12 O 4.516720 4.793219 3.758864 5.412910 5.821367 13 S 4.904409 4.687462 4.862635 5.902261 5.582380 14 C 4.267463 3.783925 4.630866 5.353787 4.665089 15 H 4.851907 4.070720 5.557254 5.920844 4.763792 16 H 4.868504 4.514624 4.937106 5.946709 5.429384 17 C 3.810008 4.286931 2.783691 4.691595 5.373845 18 H 4.089791 4.863259 2.496085 4.783258 5.931729 19 H 4.539733 4.889341 3.568595 5.455059 5.968228 11 12 13 14 15 11 O 0.000000 12 O 2.657295 0.000000 13 S 1.456954 1.700696 0.000000 14 C 2.639355 2.696983 1.853586 0.000000 15 H 2.918789 3.678117 2.451355 1.102382 0.000000 16 H 2.854489 2.966134 2.474983 1.105361 1.748644 17 C 3.724400 1.437283 2.725308 2.770886 3.871323 18 H 4.547732 1.998343 3.591100 3.869345 4.966245 19 H 3.744346 2.086637 3.086756 2.790882 3.850368 16 17 18 19 16 H 0.000000 17 C 2.785260 0.000000 18 H 3.868074 1.107813 0.000000 19 H 2.364431 1.105346 1.802547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127444 0.7347508 0.6062208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1127495068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000394 -0.000191 0.000038 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728549636096E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015348 -0.000585212 -0.001845871 2 6 -0.000811569 -0.000415092 -0.002112342 3 1 0.000062218 -0.000027738 -0.000084049 4 6 0.000618926 -0.000280188 -0.000681352 5 6 -0.000337752 -0.000139131 -0.000484972 6 6 0.000999038 0.000204572 0.001962224 7 6 0.001456090 0.000089762 0.001659007 8 1 -0.000056793 -0.000007396 -0.000055553 9 1 0.000121572 0.000042972 0.000354801 10 1 0.000187893 0.000045900 0.000292632 11 8 0.000156298 0.004332103 0.002325338 12 8 -0.003214047 0.000530631 0.001457685 13 16 0.000654338 -0.001909831 0.000149765 14 6 0.000419437 -0.001466014 -0.001189431 15 1 0.000072681 -0.000127729 -0.000164408 16 1 0.000095218 -0.000209210 -0.000058193 17 6 -0.000490944 -0.000091265 -0.001291714 18 1 -0.000033831 -0.000028700 -0.000163815 19 1 0.000116575 0.000041569 -0.000069753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332103 RMS 0.001086090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005394004 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 = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 5.91895 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616860 -0.617473 0.504509 2 6 0 0.881733 0.763378 0.377018 3 1 0 1.402051 -2.618910 0.263357 4 6 0 1.597095 -1.554175 0.152857 5 6 0 2.122863 1.194868 -0.099647 6 6 0 3.078892 0.254082 -0.495303 7 6 0 2.815454 -1.114416 -0.369832 8 1 0 2.334288 2.259240 -0.193433 9 1 0 4.029306 0.588104 -0.908424 10 1 0 3.562973 -1.841868 -0.684772 11 8 0 -3.181348 -0.503251 -0.066577 12 8 0 -1.318032 1.347749 -0.320309 13 16 0 -1.802654 -0.276278 -0.479949 14 6 0 -0.762587 -1.019918 0.858762 15 1 0 -0.925356 -2.109932 0.887872 16 1 0 -1.080235 -0.661422 1.855158 17 6 0 -0.272914 1.700912 0.599109 18 1 0 -0.053301 2.752056 0.326021 19 1 0 -0.664050 1.670861 1.632823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411794 0.000000 3 H 2.163429 3.423963 0.000000 4 C 1.400689 2.435784 1.088078 0.000000 5 C 2.432617 1.397783 3.898235 2.810235 0.000000 6 C 2.796575 2.418230 3.411955 2.426030 1.398433 7 C 2.417693 2.796994 2.159199 1.396779 2.426000 8 H 3.422304 2.161697 4.987391 3.899423 1.089213 9 H 3.885175 3.404454 4.308187 3.410473 2.157965 10 H 3.404866 3.886355 2.484417 2.156169 3.411459 11 O 3.842599 4.278989 5.058894 4.897561 5.569502 12 O 2.878581 2.380487 4.844986 4.140412 3.451350 13 S 2.634316 3.003533 4.038633 3.686700 4.209344 14 C 1.479976 2.473056 2.756254 2.520283 3.761601 15 H 2.180099 3.432558 2.462904 2.685493 4.603100 16 H 2.169405 2.839766 3.539397 3.295896 4.186515 17 C 2.485067 1.503829 4.645330 3.780432 2.546387 18 H 3.440159 2.198119 5.565002 4.614912 2.709560 19 H 2.854873 2.188611 4.954427 4.207604 3.315857 6 7 8 9 10 6 C 0.000000 7 C 1.399260 0.000000 8 H 2.160144 3.412359 0.000000 9 H 1.088820 2.159188 2.485356 0.000000 10 H 2.159454 1.089568 4.309312 2.484402 0.000000 11 O 6.320440 6.035489 6.170064 7.341205 6.903617 12 O 4.534277 4.811488 3.766478 5.432952 5.842148 13 S 4.910296 4.694840 4.860579 5.911219 5.593118 14 C 4.267730 3.784276 4.631482 5.354523 4.665679 15 H 4.851364 4.070201 5.557353 5.920706 4.763419 16 H 4.864273 4.509122 4.938215 5.941895 5.422553 17 C 3.811254 4.289864 2.781610 4.692558 5.377143 18 H 4.089630 4.864522 2.492645 4.782701 5.933235 19 H 4.532747 4.886241 3.559696 5.445907 5.964750 11 12 13 14 15 11 O 0.000000 12 O 2.638660 0.000000 13 S 1.457117 1.702295 0.000000 14 C 2.640758 2.702697 1.851185 0.000000 15 H 2.929487 3.683674 2.450076 1.102485 0.000000 16 H 2.851799 2.970854 2.474459 1.105543 1.748660 17 C 3.709510 1.436080 2.722821 2.776709 3.877061 18 H 4.531648 1.997339 3.588959 3.874878 4.971427 19 H 3.735173 2.084903 3.090563 2.801638 3.862335 16 17 18 19 16 H 0.000000 17 C 2.794646 0.000000 18 H 3.878747 1.108020 0.000000 19 H 2.379535 1.105647 1.802700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208392 0.7339245 0.6049734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0910056174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000439 -0.000190 0.000014 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734105183266E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077151 -0.000546277 -0.001601750 2 6 -0.000549559 -0.000407191 -0.001776483 3 1 0.000073791 -0.000021554 -0.000071248 4 6 0.000721025 -0.000209544 -0.000540544 5 6 -0.000183916 -0.000123327 -0.000449965 6 6 0.000990062 0.000253440 0.001722853 7 6 0.001422580 0.000141557 0.001531855 8 1 -0.000047710 -0.000007154 -0.000058194 9 1 0.000105585 0.000045011 0.000310291 10 1 0.000172164 0.000049941 0.000267773 11 8 -0.000162726 0.003522558 0.002093253 12 8 -0.002469005 0.000255538 0.001121300 13 16 -0.000407898 -0.001260875 0.000171001 14 6 0.000358874 -0.001206786 -0.001182276 15 1 0.000059042 -0.000102949 -0.000160814 16 1 0.000085404 -0.000178325 -0.000064425 17 6 -0.000322324 -0.000191952 -0.001108326 18 1 -0.000025285 -0.000033732 -0.000137589 19 1 0.000102745 0.000021622 -0.000066713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522558 RMS 0.000905405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006408894 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 6.18795 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617419 -0.620866 0.494358 2 6 0 0.878614 0.760667 0.366065 3 1 0 1.408058 -2.620703 0.258334 4 6 0 1.601923 -1.555540 0.149747 5 6 0 2.121913 1.194401 -0.102373 6 6 0 3.085592 0.255692 -0.484496 7 6 0 2.824958 -1.113279 -0.359946 8 1 0 2.330811 2.259170 -0.197818 9 1 0 4.039989 0.592034 -0.886461 10 1 0 3.578170 -1.839069 -0.664998 11 8 0 -3.183243 -0.487435 -0.056256 12 8 0 -1.328933 1.348572 -0.315627 13 16 0 -1.804514 -0.278755 -0.479546 14 6 0 -0.760322 -1.027344 0.850690 15 1 0 -0.921044 -2.117863 0.874964 16 1 0 -1.074069 -0.674664 1.850608 17 6 0 -0.274438 1.699400 0.592243 18 1 0 -0.054743 2.749827 0.315737 19 1 0 -0.656818 1.672092 1.629594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411848 0.000000 3 H 2.163369 3.424263 0.000000 4 C 1.400579 2.436142 1.088093 0.000000 5 C 2.432033 1.397623 3.898040 2.810006 0.000000 6 C 2.796138 2.418513 3.411681 2.425717 1.398524 7 C 2.417754 2.797681 2.159214 1.396853 2.426109 8 H 3.421904 2.161563 4.987255 3.899243 1.089257 9 H 3.884813 3.404637 4.308050 3.410274 2.157929 10 H 3.405022 3.887071 2.484529 2.156329 3.411623 11 O 3.842657 4.270222 5.072459 4.907250 5.565553 12 O 2.884969 2.384030 4.855481 4.152151 3.460864 13 S 2.632734 2.999105 4.043489 3.691883 4.210615 14 C 1.479989 2.473450 2.755277 2.520023 3.761882 15 H 2.180076 3.432737 2.461259 2.684681 4.602811 16 H 2.168742 2.842009 3.533179 3.290867 4.185910 17 C 2.487695 1.503963 4.648180 3.783011 2.545587 18 H 3.441697 2.197827 5.566477 4.616089 2.707765 19 H 2.858338 2.187408 4.957031 4.208262 3.308964 6 7 8 9 10 6 C 0.000000 7 C 1.399116 0.000000 8 H 2.160047 3.412313 0.000000 9 H 1.088842 2.159076 2.484927 0.000000 10 H 2.159453 1.089567 4.309260 2.484468 0.000000 11 O 6.327237 6.048338 6.161873 7.350482 6.922008 12 O 4.550927 4.828818 3.773168 5.451929 5.861978 13 S 4.919227 4.705608 4.860181 5.923012 5.607340 14 C 4.268484 3.785137 4.632025 5.355658 4.666769 15 H 4.851292 4.070224 5.557324 5.920981 4.763627 16 H 4.860149 4.503481 4.939296 5.937142 5.415482 17 C 3.812278 4.292328 2.779364 4.693305 5.379964 18 H 4.089350 4.865471 2.489046 4.782068 5.934464 19 H 4.525615 4.882553 3.551059 5.436640 5.960581 11 12 13 14 15 11 O 0.000000 12 O 2.622339 0.000000 13 S 1.457263 1.703303 0.000000 14 C 2.642839 2.707137 1.849392 0.000000 15 H 2.939900 3.687825 2.448986 1.102567 0.000000 16 H 2.849526 2.975065 2.473845 1.105737 1.748749 17 C 3.696478 1.435015 2.720839 2.781728 3.881949 18 H 4.517274 1.996421 3.586988 3.879566 4.975703 19 H 3.726724 2.083336 3.093781 2.811469 3.873377 16 17 18 19 16 H 0.000000 17 C 2.803404 0.000000 18 H 3.888701 1.108205 0.000000 19 H 2.393786 1.105919 1.802839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299846 0.7324876 0.6033539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0473847417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000482 -0.000192 -0.000003 Rot= 1.000000 -0.000024 0.000104 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738845384146E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.05D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123307 -0.000492564 -0.001427120 2 6 -0.000345949 -0.000378279 -0.001497230 3 1 0.000078940 -0.000015799 -0.000056288 4 6 0.000758490 -0.000147320 -0.000415338 5 6 -0.000051705 -0.000103785 -0.000378210 6 6 0.000945687 0.000276468 0.001504082 7 6 0.001342546 0.000171453 0.001417059 8 1 -0.000035761 -0.000006690 -0.000050935 9 1 0.000090607 0.000044297 0.000267740 10 1 0.000153482 0.000052190 0.000246626 11 8 -0.000379690 0.002776570 0.001946272 12 8 -0.001818608 0.000087542 0.000791860 13 16 -0.001169643 -0.000748081 0.000198771 14 6 0.000294731 -0.001006419 -0.001192307 15 1 0.000047967 -0.000082979 -0.000162652 16 1 0.000076506 -0.000159050 -0.000071048 17 6 -0.000182736 -0.000240531 -0.000945936 18 1 -0.000016919 -0.000033883 -0.000113423 19 1 0.000088748 0.000006860 -0.000061925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776570 RMS 0.000773876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007360408 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 6.45690 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618282 -0.624299 0.483879 2 6 0 0.876363 0.757825 0.355441 3 1 0 1.415166 -2.622324 0.253848 4 6 0 1.607565 -1.556704 0.147032 5 6 0 2.121720 1.194028 -0.104878 6 6 0 3.092899 0.257632 -0.473619 7 6 0 2.835176 -1.111810 -0.349445 8 1 0 2.327912 2.259215 -0.201959 9 1 0 4.050951 0.596336 -0.864776 10 1 0 3.594109 -1.835899 -0.644188 11 8 0 -3.186327 -0.473248 -0.045012 12 8 0 -1.338064 1.348756 -0.312061 13 16 0 -1.808493 -0.280294 -0.479033 14 6 0 -0.758177 -1.034538 0.841307 15 1 0 -0.916965 -2.125537 0.859860 16 1 0 -1.067826 -0.688413 1.845011 17 6 0 -0.275287 1.697441 0.585471 18 1 0 -0.055691 2.747286 0.306054 19 1 0 -0.649701 1.672344 1.626028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411868 0.000000 3 H 2.163340 3.424330 0.000000 4 C 1.400545 2.436214 1.088105 0.000000 5 C 2.431722 1.397526 3.897748 2.809687 0.000000 6 C 2.796128 2.418794 3.411472 2.425539 1.398569 7 C 2.417998 2.798097 2.159176 1.396942 2.426050 8 H 3.421675 2.161449 4.987012 3.898966 1.089295 9 H 3.884847 3.404852 4.307953 3.410201 2.157919 10 H 3.405298 3.887519 2.484497 2.156463 3.411633 11 O 3.844164 4.263960 5.087395 4.918553 5.564060 12 O 2.890287 2.387142 4.865183 4.162835 3.469434 13 S 2.633396 2.997080 4.051444 3.700086 4.214284 14 C 1.480098 2.473934 2.754922 2.520201 3.762390 15 H 2.179922 3.432818 2.460261 2.684204 4.602590 16 H 2.167891 2.844345 3.526622 3.285542 4.185553 17 C 2.489832 1.504024 4.650589 3.785079 2.544730 18 H 3.442884 2.197526 5.567662 4.616930 2.706030 19 H 2.861268 2.186231 4.958904 4.208258 3.302362 6 7 8 9 10 6 C 0.000000 7 C 1.399004 0.000000 8 H 2.159940 3.412166 0.000000 9 H 1.088847 2.159037 2.484623 0.000000 10 H 2.159438 1.089567 4.309150 2.484579 0.000000 11 O 6.336132 6.062916 6.156121 7.361673 6.941912 12 O 4.566190 4.844762 3.778948 5.469289 5.880363 13 S 4.930825 4.719308 4.861659 5.937202 5.624525 14 C 4.269604 3.786297 4.632619 5.357068 4.668111 15 H 4.851461 4.070457 5.557224 5.921415 4.764015 16 H 4.856200 4.497591 4.940611 5.932572 5.408001 17 C 3.813057 4.294292 2.777100 4.693824 5.382265 18 H 4.088996 4.866150 2.485530 4.781416 5.935452 19 H 4.518516 4.878358 3.542899 5.427525 5.955801 11 12 13 14 15 11 O 0.000000 12 O 2.609040 0.000000 13 S 1.457406 1.703815 0.000000 14 C 2.645094 2.710464 1.848065 0.000000 15 H 2.949382 3.690723 2.447933 1.102650 0.000000 16 H 2.847197 2.979269 2.473121 1.105942 1.748887 17 C 3.685587 1.434100 2.719435 2.786098 3.886155 18 H 4.505105 1.995604 3.585376 3.883578 4.979247 19 H 3.718926 2.082005 3.096268 2.820419 3.883599 16 17 18 19 16 H 0.000000 17 C 2.811913 0.000000 18 H 3.898312 1.108365 0.000000 19 H 2.407479 1.106153 1.802965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2398406 0.7305493 0.6014242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9845263267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000513 -0.000197 -0.000020 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742958413149E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 0.000144233 -0.000432265 -0.001286112 2 6 -0.000197184 -0.000337173 -0.001262567 3 1 0.000078299 -0.000010961 -0.000043546 4 6 0.000747324 -0.000097083 -0.000317509 5 6 0.000049844 -0.000085007 -0.000289169 6 6 0.000882078 0.000277082 0.001320526 7 6 0.001233046 0.000180935 0.001304186 8 1 -0.000023952 -0.000005837 -0.000039443 9 1 0.000078187 0.000041656 0.000230785 10 1 0.000133708 0.000052263 0.000226107 11 8 -0.000495413 0.002139190 0.001871739 12 8 -0.001298863 -0.000007108 0.000487187 13 16 -0.001657502 -0.000359203 0.000204151 14 6 0.000237964 -0.000852823 -0.001200961 15 1 0.000039562 -0.000066263 -0.000166080 16 1 0.000067812 -0.000146922 -0.000077680 17 6 -0.000083056 -0.000255831 -0.000812397 18 1 -0.000010218 -0.000031211 -0.000092988 19 1 0.000074133 -0.000003439 -0.000056228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002139190 RMS 0.000682827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008134138 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 6.72588 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619343 -0.627627 0.473204 2 6 0 0.874889 0.755004 0.345336 3 1 0 1.422901 -2.623737 0.249909 4 6 0 1.613684 -1.557658 0.144685 5 6 0 2.122263 1.193755 -0.106909 6 6 0 3.100549 0.259771 -0.462781 7 6 0 2.845693 -1.110124 -0.338592 8 1 0 2.325797 2.259358 -0.205365 9 1 0 4.061918 0.600788 -0.843640 10 1 0 3.610199 -1.832526 -0.622876 11 8 0 -3.190208 -0.460983 -0.032654 12 8 0 -1.345361 1.348492 -0.309881 13 16 0 -1.814234 -0.280941 -0.478481 14 6 0 -0.756192 -1.041474 0.830685 15 1 0 -0.913125 -2.132931 0.842547 16 1 0 -1.061735 -0.702768 1.838405 17 6 0 -0.275584 1.695206 0.578848 18 1 0 -0.056195 2.744624 0.297136 19 1 0 -0.643072 1.671726 1.622114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411851 0.000000 3 H 2.163335 3.424225 0.000000 4 C 1.400570 2.436080 1.088115 0.000000 5 C 2.431611 1.397487 3.897393 2.809311 0.000000 6 C 2.796413 2.419064 3.411312 2.425455 1.398576 7 C 2.418357 2.798308 2.159096 1.397028 2.425879 8 H 3.421567 2.161362 4.986694 3.898622 1.089325 9 H 3.885152 3.405084 4.307880 3.410209 2.157926 10 H 3.405641 3.887759 2.484360 2.156565 3.411532 11 O 3.846601 4.259872 5.102756 4.930672 5.564711 12 O 2.894535 2.389780 4.873935 4.172324 3.477004 13 S 2.635943 2.997205 4.061808 3.710656 4.220047 14 C 1.480256 2.474535 2.754869 2.520586 3.763088 15 H 2.179636 3.432839 2.459497 2.683787 4.602378 16 H 2.166897 2.846904 3.519497 3.279846 4.185556 17 C 2.491508 1.504027 4.652561 3.786682 2.543892 18 H 3.443752 2.197232 5.568596 4.617507 2.704464 19 H 2.863689 2.185120 4.960060 4.207692 3.296218 6 7 8 9 10 6 C 0.000000 7 C 1.398923 0.000000 8 H 2.159827 3.411957 0.000000 9 H 1.088842 2.159051 2.484424 0.000000 10 H 2.159416 1.089565 4.309004 2.484715 0.000000 11 O 6.346504 6.078411 6.152755 7.374170 6.962401 12 O 4.579826 4.859069 3.783913 5.484763 5.896984 13 S 4.944462 4.735190 4.864932 5.953146 5.643823 14 C 4.270918 3.787545 4.633308 5.358598 4.669472 15 H 4.851647 4.070618 5.557062 5.921782 4.764259 16 H 4.852478 4.491463 4.942322 5.928275 5.400113 17 C 3.813626 4.295806 2.774967 4.694161 5.384083 18 H 4.088643 4.866640 2.482313 4.780822 5.936259 19 H 4.511663 4.873863 3.535417 5.418836 5.950637 11 12 13 14 15 11 O 0.000000 12 O 2.598945 0.000000 13 S 1.457560 1.703913 0.000000 14 C 2.647028 2.712923 1.847100 0.000000 15 H 2.957447 3.692591 2.446830 1.102745 0.000000 16 H 2.844243 2.983830 2.472276 1.106154 1.749052 17 C 3.676699 1.433343 2.718556 2.789951 3.889811 18 H 4.495187 1.994894 3.584177 3.887056 4.982203 19 H 3.711416 2.080936 3.097907 2.828535 3.893080 16 17 18 19 16 H 0.000000 17 C 2.820425 0.000000 18 H 3.907829 1.108499 0.000000 19 H 2.420802 1.106347 1.803081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2500287 0.7282640 0.5992832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9074785259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746602148274E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-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 0.000150339 -0.000373026 -0.001163692 2 6 -0.000096003 -0.000292622 -0.001066362 3 1 0.000073646 -0.000007258 -0.000034665 4 6 0.000704121 -0.000059861 -0.000249933 5 6 0.000118919 -0.000068276 -0.000196172 6 6 0.000810242 0.000263511 0.001175478 7 6 0.001109930 0.000176809 0.001190425 8 1 -0.000013996 -0.000004650 -0.000026908 9 1 0.000068291 0.000038029 0.000200951 10 1 0.000114898 0.000050250 0.000205145 11 8 -0.000524769 0.001633738 0.001843993 12 8 -0.000909333 -0.000058036 0.000220002 13 16 -0.001922321 -0.000083906 0.000187170 14 6 0.000191440 -0.000735163 -0.001197428 15 1 0.000033394 -0.000051976 -0.000168214 16 1 0.000059372 -0.000138414 -0.000083473 17 6 -0.000022094 -0.000251689 -0.000708966 18 1 -0.000005543 -0.000027382 -0.000076736 19 1 0.000059466 -0.000010077 -0.000050617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922321 RMS 0.000619562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008719707 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 6.99494 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620515 -0.630758 0.462502 2 6 0 0.874032 0.752312 0.335884 3 1 0 1.430799 -2.624946 0.246334 4 6 0 1.619959 -1.558423 0.142597 5 6 0 2.123425 1.193580 -0.108289 6 6 0 3.108299 0.262002 -0.452008 7 6 0 2.856139 -1.108325 -0.327676 8 1 0 2.324499 2.259583 -0.207718 9 1 0 4.072687 0.605230 -0.823092 10 1 0 3.625930 -1.829088 -0.601649 11 8 0 -3.194440 -0.450586 -0.019090 12 8 0 -1.350973 1.347924 -0.309212 13 16 0 -1.821269 -0.280839 -0.477964 14 6 0 -0.754378 -1.048143 0.819032 15 1 0 -0.909513 -2.140027 0.823308 16 1 0 -1.055982 -0.717675 1.830904 17 6 0 -0.275523 1.692837 0.572369 18 1 0 -0.056378 2.741972 0.288985 19 1 0 -0.637256 1.670412 1.617833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411802 0.000000 3 H 2.163348 3.424015 0.000000 4 C 1.400638 2.435828 1.088125 0.000000 5 C 2.431615 1.397495 3.897003 2.808904 0.000000 6 C 2.796859 2.419324 3.411181 2.425419 1.398556 7 C 2.418773 2.798397 2.158986 1.397099 2.425648 8 H 3.421525 2.161302 4.986331 3.898239 1.089348 9 H 3.885603 3.405327 4.307816 3.410253 2.157943 10 H 3.406014 3.887870 2.484164 2.156637 3.411370 11 O 3.849451 4.257397 5.117726 4.942861 5.566950 12 O 2.897842 2.391976 4.881658 4.180600 3.483624 13 S 2.639929 2.999066 4.073744 3.722816 4.227432 14 C 1.480424 2.475235 2.754866 2.520997 3.763908 15 H 2.179233 3.432817 2.458679 2.683255 4.602121 16 H 2.165807 2.849719 3.511784 3.273820 4.185929 17 C 2.492800 1.503991 4.654147 3.787908 2.543129 18 H 3.444358 2.196955 5.569320 4.617892 2.703126 19 H 2.865688 2.184100 4.960642 4.206746 3.290628 6 7 8 9 10 6 C 0.000000 7 C 1.398871 0.000000 8 H 2.159711 3.411721 0.000000 9 H 1.088831 2.159097 2.484297 0.000000 10 H 2.159395 1.089559 4.308844 2.484860 0.000000 11 O 6.357650 6.094042 6.151365 7.387307 6.982628 12 O 4.591811 4.871682 3.788208 5.498341 5.911725 13 S 4.959434 4.752416 4.869720 5.970171 5.664305 14 C 4.272271 3.788719 4.634086 5.360109 4.670686 15 H 4.851699 4.070541 5.556835 5.921940 4.764182 16 H 4.848989 4.485171 4.944461 5.924274 5.391925 17 C 3.814039 4.296964 2.773058 4.694372 5.385500 18 H 4.088338 4.867013 2.479514 4.780331 5.936936 19 H 4.505225 4.869312 3.528704 5.410757 5.945365 11 12 13 14 15 11 O 0.000000 12 O 2.591752 0.000000 13 S 1.457731 1.703680 0.000000 14 C 2.648287 2.714775 1.846405 0.000000 15 H 2.963905 3.693682 2.445646 1.102857 0.000000 16 H 2.840214 2.988949 2.471308 1.106372 1.749225 17 C 3.669354 1.432740 2.718074 2.793407 3.893040 18 H 4.487178 1.994288 3.583356 3.890132 4.984702 19 H 3.703692 2.080119 3.098651 2.835903 3.901902 16 17 18 19 16 H 0.000000 17 C 2.829063 0.000000 18 H 3.917382 1.108609 0.000000 19 H 2.433863 1.106504 1.803192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2602343 0.7257921 0.5970389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8224231429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 0.000117 -0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749892494296E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.94D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147030 -0.000319560 -0.001054929 2 6 -0.000031874 -0.000250587 -0.000903410 3 1 0.000066902 -0.000004632 -0.000029635 4 6 0.000643929 -0.000034071 -0.000209589 5 6 0.000159969 -0.000053483 -0.000107194 6 6 0.000736887 0.000244334 0.001064010 7 6 0.000985384 0.000166275 0.001077520 8 1 -0.000006449 -0.000003302 -0.000014836 9 1 0.000060133 0.000034197 0.000177922 10 1 0.000098276 0.000046745 0.000184050 11 8 -0.000492480 0.001258587 0.001835454 12 8 -0.000627013 -0.000087291 -0.000004911 13 16 -0.002027274 0.000093741 0.000160414 14 6 0.000154620 -0.000644627 -0.001177491 15 1 0.000028922 -0.000039896 -0.000167672 16 1 0.000051589 -0.000131389 -0.000087636 17 6 0.000008531 -0.000237622 -0.000631800 18 1 -0.000002672 -0.000023506 -0.000064355 19 1 0.000045590 -0.000013912 -0.000045913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027274 RMS 0.000572591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009204271 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.26409 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621729 -0.633659 0.451899 2 6 0 0.873617 0.749800 0.327139 3 1 0 1.438520 -2.625976 0.242852 4 6 0 1.626148 -1.559029 0.140615 5 6 0 2.125058 1.193501 -0.108915 6 6 0 3.115970 0.264263 -0.441273 7 6 0 2.866256 -1.106481 -0.316936 8 1 0 2.323937 2.259887 -0.208844 9 1 0 4.083137 0.609588 -0.803021 10 1 0 3.640967 -1.825662 -0.580983 11 8 0 -3.198649 -0.441752 -0.004333 12 8 0 -1.355142 1.347125 -0.310065 13 16 0 -1.829153 -0.280184 -0.477523 14 6 0 -0.752723 -1.054566 0.806607 15 1 0 -0.906099 -2.146826 0.802565 16 1 0 -1.050660 -0.733016 1.822673 17 6 0 -0.275292 1.690429 0.565987 18 1 0 -0.056377 2.739404 0.281485 19 1 0 -0.632463 1.668592 1.613164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411726 0.000000 3 H 2.163371 3.423753 0.000000 4 C 1.400737 2.435526 1.088133 0.000000 5 C 2.431671 1.397540 3.896599 2.808487 0.000000 6 C 2.797366 2.419577 3.411063 2.425399 1.398518 7 C 2.419208 2.798432 2.158856 1.397147 2.425400 8 H 3.421506 2.161266 4.985946 3.897839 1.089366 9 H 3.886107 3.405575 4.307752 3.410299 2.157965 10 H 3.406393 3.887919 2.483945 2.156685 3.411184 11 O 3.852307 4.255940 5.131790 4.954592 5.570175 12 O 2.900365 2.393783 4.888333 4.187712 3.489392 13 S 2.644918 3.002218 4.086486 3.735859 4.235965 14 C 1.480574 2.476007 2.754759 2.521320 3.764785 15 H 2.178739 3.432763 2.457662 2.682529 4.601793 16 H 2.164667 2.852755 3.503591 3.267556 4.186608 17 C 2.493802 1.503936 4.655419 3.788851 2.542461 18 H 3.444767 2.196701 5.569876 4.618145 2.702015 19 H 2.867385 2.183189 4.960851 4.205623 3.285603 6 7 8 9 10 6 C 0.000000 7 C 1.398841 0.000000 8 H 2.159596 3.411484 0.000000 9 H 1.088817 2.159159 2.484214 0.000000 10 H 2.159381 1.089550 4.308685 2.485006 0.000000 11 O 6.368971 6.109227 6.151394 7.400516 7.002005 12 O 4.602245 4.882666 3.791966 5.510159 5.924617 13 S 4.975136 4.770263 4.875685 5.987722 5.685192 14 C 4.273559 3.789730 4.634930 5.361516 4.671671 15 H 4.851549 4.070168 5.556546 5.921841 4.763734 16 H 4.845702 4.478799 4.946963 5.920535 5.383568 17 C 3.814339 4.297858 2.771397 4.694498 5.386606 18 H 4.088091 4.867311 2.477147 4.779943 5.937510 19 H 4.499290 4.864910 3.522733 5.403363 5.940227 11 12 13 14 15 11 O 0.000000 12 O 2.586904 0.000000 13 S 1.457921 1.703192 0.000000 14 C 2.648721 2.716245 1.845903 0.000000 15 H 2.968863 3.694222 2.444383 1.102983 0.000000 16 H 2.834897 2.994707 2.470225 1.106595 1.749393 17 C 3.662988 1.432271 2.717850 2.796576 3.895948 18 H 4.480549 1.993781 3.582839 3.892924 4.986862 19 H 3.695289 2.079523 3.098510 2.842637 3.910161 16 17 18 19 16 H 0.000000 17 C 2.837876 0.000000 18 H 3.927029 1.108699 0.000000 19 H 2.446733 1.106629 1.803297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2702524 0.7232654 0.5947824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7350121132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000497 -0.000211 -0.000075 Rot= 1.000000 -0.000090 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752906855335E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-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 0.000137944 -0.000273729 -0.000958096 2 6 0.000006380 -0.000213784 -0.000768035 3 1 0.000059534 -0.000002850 -0.000027689 4 6 0.000578011 -0.000016769 -0.000190498 5 6 0.000180006 -0.000040171 -0.000026198 6 6 0.000665943 0.000225214 0.000978010 7 6 0.000867192 0.000154409 0.000968241 8 1 -0.000001161 -0.000001976 -0.000003830 9 1 0.000053017 0.000030646 0.000160391 10 1 0.000084125 0.000042539 0.000163558 11 8 -0.000424682 0.000995161 0.001825944 12 8 -0.000423262 -0.000108303 -0.000189314 13 16 -0.002030089 0.000194160 0.000135919 14 6 0.000125863 -0.000574165 -0.001141857 15 1 0.000025665 -0.000029956 -0.000164330 16 1 0.000044807 -0.000124841 -0.000089853 17 6 0.000018806 -0.000219706 -0.000574782 18 1 -0.000001185 -0.000020123 -0.000055159 19 1 0.000033086 -0.000015755 -0.000042420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030089 RMS 0.000534502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009683944 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.53332 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622937 -0.636334 0.441474 2 6 0 0.873495 0.747482 0.319104 3 1 0 1.445860 -2.626861 0.239196 4 6 0 1.632100 -1.559507 0.138590 5 6 0 2.127017 1.193519 -0.108739 6 6 0 3.123446 0.266536 -0.430531 7 6 0 2.875896 -1.104619 -0.306544 8 1 0 2.323982 2.260274 -0.208666 9 1 0 4.093207 0.613855 -0.783270 10 1 0 3.655136 -1.822276 -0.561200 11 8 0 -3.202582 -0.434075 0.011516 12 8 0 -1.358107 1.346112 -0.312380 13 16 0 -1.837538 -0.279173 -0.477156 14 6 0 -0.751207 -1.060779 0.793660 15 1 0 -0.902845 -2.153351 0.780756 16 1 0 -1.045779 -0.748666 1.813888 17 6 0 -0.275038 1.688036 0.559647 18 1 0 -0.056308 2.736944 0.274481 19 1 0 -0.628795 1.666437 1.608091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411631 0.000000 3 H 2.163403 3.423475 0.000000 4 C 1.400856 2.435214 1.088141 0.000000 5 C 2.431739 1.397611 3.896195 2.808072 0.000000 6 C 2.797877 2.419823 3.410949 2.425375 1.398470 7 C 2.419637 2.798450 2.158716 1.397174 2.425157 8 H 3.421487 2.161248 4.985555 3.897437 1.089379 9 H 3.886611 3.405823 4.307681 3.410333 2.157986 10 H 3.406764 3.887945 2.483724 2.156716 3.410995 11 O 3.854915 4.255008 5.144722 4.965571 5.573881 12 O 2.902227 2.395240 4.893973 4.193725 3.494402 13 S 2.650544 3.006285 4.099452 3.749239 4.245263 14 C 1.480696 2.476826 2.754478 2.521508 3.765682 15 H 2.178179 3.432687 2.456403 2.681600 4.601392 16 H 2.163505 2.855951 3.495073 3.261154 4.187507 17 C 2.494599 1.503872 4.656449 3.789591 2.541881 18 H 3.445035 2.196471 5.570293 4.618298 2.701097 19 H 2.868900 2.182394 4.960894 4.204497 3.281106 6 7 8 9 10 6 C 0.000000 7 C 1.398828 0.000000 8 H 2.159481 3.411260 0.000000 9 H 1.088802 2.159228 2.484154 0.000000 10 H 2.159376 1.089539 4.308534 2.485147 0.000000 11 O 6.380039 6.123617 6.152309 7.413392 7.020213 12 O 4.611265 4.892125 3.795290 5.520394 5.935755 13 S 4.991127 4.788208 4.882533 6.005410 5.705935 14 C 4.274734 3.790547 4.635821 5.362784 4.672406 15 H 4.851195 4.069514 5.556208 5.921498 4.762945 16 H 4.842572 4.472412 4.949721 5.916999 5.375154 17 C 3.814553 4.298558 2.769958 4.694556 5.387472 18 H 4.087884 4.867548 2.475162 4.779625 5.937985 19 H 4.493887 4.860806 3.517405 5.396651 5.935403 11 12 13 14 15 11 O 0.000000 12 O 2.583808 0.000000 13 S 1.458128 1.702515 0.000000 14 C 2.648348 2.717494 1.845534 0.000000 15 H 2.972613 3.694380 2.443059 1.103120 0.000000 16 H 2.828306 3.001109 2.469046 1.106821 1.749552 17 C 3.657091 1.431915 2.717771 2.799550 3.898626 18 H 4.474769 1.993364 3.582555 3.895527 4.988780 19 H 3.685862 2.079113 3.097533 2.848857 3.917954 16 17 18 19 16 H 0.000000 17 C 2.846872 0.000000 18 H 3.936789 1.108770 0.000000 19 H 2.459462 1.106727 1.803398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2799759 0.7207738 0.5925775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6494613900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000108 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755695496132E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125845 -0.000235383 -0.000871933 2 6 0.000027921 -0.000182789 -0.000654728 3 1 0.000052433 -0.000001617 -0.000027873 4 6 0.000513478 -0.000005156 -0.000186139 5 6 0.000185841 -0.000028052 0.000045298 6 6 0.000599588 0.000208745 0.000909770 7 6 0.000759294 0.000143780 0.000864759 8 1 0.000002292 -0.000000787 0.000005917 9 1 0.000046568 0.000027570 0.000146876 10 1 0.000072249 0.000038252 0.000144253 11 8 -0.000342117 0.000818733 0.001805112 12 8 -0.000273999 -0.000127725 -0.000338115 13 16 -0.001973774 0.000238301 0.000120017 14 6 0.000103422 -0.000518319 -0.001093888 15 1 0.000023248 -0.000021968 -0.000158715 16 1 0.000039149 -0.000118423 -0.000090275 17 6 0.000017039 -0.000201481 -0.000531908 18 1 -0.000000652 -0.000017381 -0.000048385 19 1 0.000022177 -0.000016300 -0.000040043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973774 RMS 0.000501482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010218227 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80260 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624106 -0.638808 0.431267 2 6 0 0.873554 0.745348 0.311754 3 1 0 1.452725 -2.627628 0.235145 4 6 0 1.637736 -1.559879 0.136400 5 6 0 2.129188 1.193638 -0.107751 6 6 0 3.130661 0.268826 -0.419743 7 6 0 2.884991 -1.102745 -0.296610 8 1 0 2.324499 2.260755 -0.207162 9 1 0 4.102871 0.618058 -0.763698 10 1 0 3.668375 -1.818927 -0.542499 11 8 0 -3.206092 -0.427154 0.028311 12 8 0 -1.360060 1.344863 -0.316070 13 16 0 -1.846184 -0.277980 -0.476836 14 6 0 -0.749809 -1.066823 0.780405 15 1 0 -0.899709 -2.159631 0.758259 16 1 0 -1.041299 -0.764518 1.804713 17 6 0 -0.274862 1.685682 0.553299 18 1 0 -0.056258 2.734591 0.267820 19 1 0 -0.626281 1.664079 1.602607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411522 0.000000 3 H 2.163442 3.423197 0.000000 4 C 1.400988 2.434912 1.088149 0.000000 5 C 2.431804 1.397700 3.895800 2.807666 0.000000 6 C 2.798364 2.420061 3.410835 2.425342 1.398415 7 C 2.420051 2.798470 2.158568 1.397180 2.424929 8 H 3.421460 2.161244 4.985170 3.897040 1.089389 9 H 3.887089 3.406066 4.307603 3.410348 2.158004 10 H 3.407122 3.887966 2.483512 2.156734 3.410814 11 O 3.857148 4.254246 5.156495 4.975684 5.577696 12 O 2.903512 2.396375 4.898601 4.198696 3.498731 13 S 2.656535 3.010987 4.112245 3.762582 4.255051 14 C 1.480789 2.477681 2.754011 2.521551 3.766580 15 H 2.177576 3.432598 2.454916 2.680492 4.600935 16 H 2.162343 2.859245 3.486385 3.254704 4.188541 17 C 2.495253 1.503806 4.657298 3.790186 2.541368 18 H 3.445203 2.196262 5.570591 4.618372 2.700326 19 H 2.870330 2.181714 4.960945 4.203504 3.277080 6 7 8 9 10 6 C 0.000000 7 C 1.398829 0.000000 8 H 2.159368 3.411054 0.000000 9 H 1.088788 2.159298 2.484108 0.000000 10 H 2.159379 1.089527 4.308394 2.485279 0.000000 11 O 6.390586 6.137043 6.153677 7.425677 7.037127 12 O 4.619003 4.900166 3.798249 5.529216 5.945250 13 S 5.007119 4.805906 4.890040 6.022991 5.726184 14 C 4.275788 3.791177 4.636748 5.363915 4.672910 15 H 4.850668 4.068625 5.555840 5.920955 4.761874 16 H 4.839551 4.466061 4.952626 5.913606 5.366769 17 C 3.814693 4.299110 2.768698 4.694555 5.388152 18 H 4.087688 4.867717 2.473485 4.779339 5.938352 19 H 4.489014 4.857095 3.512604 5.390588 5.931010 11 12 13 14 15 11 O 0.000000 12 O 2.581952 0.000000 13 S 1.458348 1.701700 0.000000 14 C 2.647291 2.718620 1.845255 0.000000 15 H 2.975518 3.694264 2.441697 1.103263 0.000000 16 H 2.820593 3.008126 2.467797 1.107050 1.749701 17 C 3.651274 1.431648 2.717756 2.802399 3.901138 18 H 4.469390 1.993031 3.582447 3.898013 4.990526 19 H 3.675199 2.078859 3.095777 2.854663 3.925359 16 17 18 19 16 H 0.000000 17 C 2.856036 0.000000 18 H 3.946658 1.108826 0.000000 19 H 2.472078 1.106802 1.803491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2893611 0.7183709 0.5904638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5684851447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000436 -0.000209 -0.000108 Rot= 1.000000 -0.000125 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758292297880E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112680 -0.000203608 -0.000795174 2 6 0.000039247 -0.000157087 -0.000558986 3 1 0.000046029 -0.000000697 -0.000029333 4 6 0.000453954 0.000002865 -0.000190785 5 6 0.000182639 -0.000016997 0.000107106 6 6 0.000538817 0.000195322 0.000853404 7 6 0.000663181 0.000135301 0.000768424 8 1 0.000004361 0.000000198 0.000014383 9 1 0.000040653 0.000024971 0.000136129 10 1 0.000062316 0.000034234 0.000126461 11 8 -0.000257932 0.000705547 0.001770114 12 8 -0.000162165 -0.000147925 -0.000456699 13 16 -0.001886513 0.000244641 0.000113873 14 6 0.000085763 -0.000473039 -0.001037752 15 1 0.000021396 -0.000015643 -0.000151542 16 1 0.000034553 -0.000112068 -0.000089267 17 6 0.000008896 -0.000184710 -0.000498475 18 1 -0.000000733 -0.000015238 -0.000043353 19 1 0.000012859 -0.000016067 -0.000038526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886513 RMS 0.000471828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010819131 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.07191 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625216 -0.641107 0.421300 2 6 0 0.873717 0.743378 0.305060 3 1 0 1.459086 -2.628301 0.230541 4 6 0 1.643024 -1.560161 0.133956 5 6 0 2.131481 1.193860 -0.105964 6 6 0 3.137580 0.271148 -0.408886 7 6 0 2.893522 -1.100852 -0.287203 8 1 0 2.325369 2.261340 -0.204348 9 1 0 4.112120 0.622235 -0.744205 10 1 0 3.680688 -1.815600 -0.524994 11 8 0 -3.209110 -0.420649 0.045890 12 8 0 -1.361154 1.343349 -0.321038 13 16 0 -1.854927 -0.276739 -0.476528 14 6 0 -0.748509 -1.072734 0.767013 15 1 0 -0.896655 -2.165694 0.735381 16 1 0 -1.037161 -0.780483 1.795285 17 6 0 -0.274826 1.683374 0.546908 18 1 0 -0.056288 2.732328 0.261382 19 1 0 -0.624904 1.661612 1.596719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411404 0.000000 3 H 2.163486 3.422927 0.000000 4 C 1.401128 2.434625 1.088157 0.000000 5 C 2.431861 1.397800 3.895417 2.807274 0.000000 6 C 2.798820 2.420288 3.410721 2.425298 1.398354 7 C 2.420445 2.798494 2.158417 1.397170 2.424718 8 H 3.421425 2.161249 4.984793 3.896654 1.089396 9 H 3.887536 3.406301 4.307517 3.410345 2.158017 10 H 3.407465 3.887987 2.483310 2.156742 3.410642 11 O 3.858962 4.253423 5.167192 4.984922 5.581363 12 O 2.904272 2.397210 4.902245 4.202675 3.502443 13 S 2.662699 3.016127 4.124618 3.775649 4.265142 14 C 1.480858 2.478564 2.753374 2.521463 3.767477 15 H 2.176948 3.432506 2.453239 2.679244 4.600443 16 H 2.161193 2.862582 3.477658 3.248277 4.189639 17 C 2.495809 1.503740 4.658012 3.790672 2.540902 18 H 3.445298 2.196074 5.570785 4.618372 2.699659 19 H 2.871746 2.181148 4.961131 4.202737 3.273467 6 7 8 9 10 6 C 0.000000 7 C 1.398841 0.000000 8 H 2.159256 3.410865 0.000000 9 H 1.088774 2.159366 2.484067 0.000000 10 H 2.159390 1.089514 4.308265 2.485403 0.000000 11 O 6.400459 6.149450 6.155172 7.437222 7.052737 12 O 4.625575 4.906886 3.800892 5.536769 5.953212 13 S 5.022936 4.823150 4.898041 6.040320 5.745735 14 C 4.276734 3.791642 4.637706 5.364925 4.673213 15 H 4.850010 4.067555 5.555462 5.920266 4.760586 16 H 4.836606 4.459782 4.955585 5.910306 5.358475 17 C 3.814766 4.299544 2.767570 4.694495 5.388681 18 H 4.087476 4.867812 2.472048 4.779050 5.938604 19 H 4.484655 4.853833 3.508223 5.385131 5.927124 11 12 13 14 15 11 O 0.000000 12 O 2.580943 0.000000 13 S 1.458575 1.700787 0.000000 14 C 2.645711 2.719678 1.845038 0.000000 15 H 2.977923 3.693937 2.440320 1.103408 0.000000 16 H 2.811979 3.015702 2.466502 1.107281 1.749842 17 C 3.645265 1.431453 2.717754 2.805165 3.903526 18 H 4.464077 1.992775 3.582471 3.900426 4.992145 19 H 3.663196 2.078737 3.093302 2.860129 3.932433 16 17 18 19 16 H 0.000000 17 C 2.865343 0.000000 18 H 3.956616 1.108868 0.000000 19 H 2.484595 1.106856 1.803575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983974 0.7160847 0.5884638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4936320284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 0.000122 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760721873532E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099621 -0.000177141 -0.000726633 2 6 0.000044325 -0.000135938 -0.000477408 3 1 0.000040476 0.000000080 -0.000031386 4 6 0.000400964 0.000008577 -0.000200024 5 6 0.000174078 -0.000007083 0.000159527 6 6 0.000483804 0.000184511 0.000804892 7 6 0.000578744 0.000128844 0.000679970 8 1 0.000005435 0.000000954 0.000021626 9 1 0.000035223 0.000022767 0.000127246 10 1 0.000054020 0.000030627 0.000110316 11 8 -0.000178900 0.000635966 0.001722331 12 8 -0.000076742 -0.000168960 -0.000549657 13 16 -0.001785187 0.000227798 0.000115688 14 6 0.000071646 -0.000435458 -0.000977369 15 1 0.000019921 -0.000010668 -0.000143490 16 1 0.000030849 -0.000105834 -0.000087223 17 6 -0.000002118 -0.000170029 -0.000471234 18 1 -0.000001176 -0.000013598 -0.000039543 19 1 0.000005020 -0.000015412 -0.000037628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785187 RMS 0.000444817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011470217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.34124 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626257 -0.643257 0.411583 2 6 0 0.873933 0.741552 0.298987 3 1 0 1.464957 -2.628894 0.225292 4 6 0 1.647959 -1.560363 0.131204 5 6 0 2.133832 1.194188 -0.103408 6 6 0 3.144187 0.273515 -0.397954 7 6 0 2.901495 -1.098931 -0.278364 8 1 0 2.326492 2.262035 -0.200267 9 1 0 4.120954 0.626415 -0.724737 10 1 0 3.692109 -1.812281 -0.508738 11 8 0 -3.211607 -0.414299 0.064092 12 8 0 -1.361507 1.341539 -0.327178 13 16 0 -1.863663 -0.275548 -0.476199 14 6 0 -0.747292 -1.078538 0.753616 15 1 0 -0.893656 -2.171564 0.712357 16 1 0 -1.033306 -0.796490 1.785716 17 6 0 -0.274966 1.681108 0.540455 18 1 0 -0.056440 2.730136 0.255073 19 1 0 -0.624619 1.659104 1.590441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411282 0.000000 3 H 2.163534 3.422667 0.000000 4 C 1.401275 2.434355 1.088164 0.000000 5 C 2.431913 1.397907 3.895047 2.806896 0.000000 6 C 2.799249 2.420504 3.410605 2.425246 1.398289 7 C 2.420821 2.798521 2.158263 1.397147 2.424522 8 H 3.421386 2.161261 4.984429 3.896281 1.089402 9 H 3.887956 3.406525 4.307426 3.410329 2.158025 10 H 3.407794 3.888007 2.483116 2.156743 3.410480 11 O 3.860359 4.252388 5.176936 4.993331 5.584712 12 O 2.904546 2.397761 4.904943 4.205715 3.505593 13 S 2.668908 3.021563 4.136428 3.788295 4.275403 14 C 1.480910 2.479474 2.752595 2.521266 3.768375 15 H 2.176309 3.432418 2.451416 2.677893 4.599939 16 H 2.160063 2.865921 3.468998 3.241928 4.190746 17 C 2.496294 1.503675 4.658624 3.791076 2.540464 18 H 3.445338 2.195903 5.570884 4.618301 2.699063 19 H 2.873197 2.180691 4.961541 4.202255 3.270217 6 7 8 9 10 6 C 0.000000 7 C 1.398859 0.000000 8 H 2.159147 3.410691 0.000000 9 H 1.088761 2.159432 2.484032 0.000000 10 H 2.159406 1.089500 4.308144 2.485518 0.000000 11 O 6.409578 6.160846 6.156557 7.447939 7.067092 12 O 4.631087 4.912378 3.803256 5.543179 5.959746 13 S 5.038468 4.839818 4.906411 6.057306 5.764479 14 C 4.277590 3.791972 4.638693 5.365838 4.673350 15 H 4.849266 4.066355 5.555091 5.919480 4.759139 16 H 4.833712 4.453601 4.958523 5.907067 5.350318 17 C 3.814778 4.299882 2.766537 4.694380 5.389086 18 H 4.087230 4.867822 2.470794 4.778734 5.938736 19 H 4.480789 4.851048 3.504171 5.380238 5.923783 11 12 13 14 15 11 O 0.000000 12 O 2.580490 0.000000 13 S 1.458807 1.699806 0.000000 14 C 2.643767 2.720689 1.844864 0.000000 15 H 2.980122 3.693428 2.438946 1.103553 0.000000 16 H 2.802687 3.023774 2.465185 1.107513 1.749980 17 C 3.638889 1.431316 2.717729 2.807878 3.905817 18 H 4.458589 1.992590 3.582590 3.902797 4.993666 19 H 3.649829 2.078729 3.090164 2.865311 3.939217 16 17 18 19 16 H 0.000000 17 C 2.874761 0.000000 18 H 3.966639 1.108899 0.000000 19 H 2.497018 1.106893 1.803648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3070876 0.7139275 0.5865884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4256666675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000370 -0.000200 -0.000135 Rot= 1.000000 -0.000154 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763003452815E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.87D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087319 -0.000155025 -0.000665296 2 6 0.000045624 -0.000118498 -0.000407620 3 1 0.000035757 0.000000802 -0.000033567 4 6 0.000354632 0.000012781 -0.000210706 5 6 0.000162383 0.000001598 0.000203095 6 6 0.000434293 0.000175430 0.000761680 7 6 0.000505281 0.000124016 0.000599768 8 1 0.000005799 0.000001462 0.000027695 9 1 0.000030273 0.000020857 0.000119615 10 1 0.000047079 0.000027469 0.000095851 11 8 -0.000107618 0.000594908 0.001664669 12 8 -0.000010784 -0.000189914 -0.000620646 13 16 -0.001679461 0.000198620 0.000122820 14 6 0.000060156 -0.000403601 -0.000915904 15 1 0.000018692 -0.000006759 -0.000135096 16 1 0.000027852 -0.000099796 -0.000084503 17 6 -0.000013991 -0.000157450 -0.000448109 18 1 -0.000001812 -0.000012355 -0.000036589 19 1 -0.000001471 -0.000014545 -0.000037156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679461 RMS 0.000420096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012150334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.61058 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627224 -0.645280 0.402122 2 6 0 0.874165 0.739851 0.293498 3 1 0 1.470371 -2.629418 0.219360 4 6 0 1.652554 -1.560493 0.128121 5 6 0 2.136189 1.194616 -0.100123 6 6 0 3.150475 0.275936 -0.386953 7 6 0 2.908935 -1.096973 -0.270105 8 1 0 2.327785 2.262839 -0.194984 9 1 0 4.129375 0.630619 -0.705270 10 1 0 3.702692 -1.808955 -0.493741 11 8 0 -3.213579 -0.407914 0.082772 12 8 0 -1.361218 1.339413 -0.334376 13 16 0 -1.872323 -0.274470 -0.475823 14 6 0 -0.746147 -1.084257 0.740308 15 1 0 -0.890695 -2.177259 0.689357 16 1 0 -1.029685 -0.812487 1.776090 17 6 0 -0.275299 1.678879 0.533930 18 1 0 -0.056742 2.727998 0.248825 19 1 0 -0.625359 1.656601 1.583797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411159 0.000000 3 H 2.163586 3.422417 0.000000 4 C 1.401425 2.434096 1.088171 0.000000 5 C 2.431964 1.398018 3.894692 2.806533 0.000000 6 C 2.799656 2.420706 3.410491 2.425188 1.398221 7 C 2.421182 2.798547 2.158108 1.397114 2.424338 8 H 3.421345 2.161277 4.984077 3.895921 1.089407 9 H 3.888355 3.406738 4.307330 3.410302 2.158028 10 H 3.408110 3.888024 2.482928 2.156737 3.410324 11 O 3.861359 4.251049 5.185859 5.000975 5.587627 12 O 2.904365 2.398048 4.906744 4.207871 3.508233 13 S 2.675074 3.027192 4.147610 3.800442 4.285735 14 C 1.480952 2.480407 2.751702 2.520980 3.769277 15 H 2.175669 3.432341 2.449485 2.676471 4.599440 16 H 2.158957 2.869230 3.460481 3.235695 4.191826 17 C 2.496726 1.503612 4.659158 3.791416 2.540041 18 H 3.445332 2.195747 5.570893 4.618161 2.698512 19 H 2.874714 2.180338 4.962231 4.202092 3.267287 6 7 8 9 10 6 C 0.000000 7 C 1.398883 0.000000 8 H 2.159040 3.410530 0.000000 9 H 1.088748 2.159496 2.484001 0.000000 10 H 2.159426 1.089487 4.308031 2.485624 0.000000 11 O 6.417903 6.171264 6.157661 7.457784 7.080261 12 O 4.635636 4.916738 3.805376 5.548564 5.964965 13 S 5.053646 4.855847 4.915049 6.073896 5.782366 14 C 4.278376 3.792192 4.639707 5.366676 4.673354 15 H 4.848469 4.065067 5.554740 5.918637 4.757581 16 H 4.830855 4.447536 4.961388 5.903864 5.342329 17 C 3.814735 4.300137 2.765569 4.694212 5.389389 18 H 4.086938 4.867744 2.469677 4.778375 5.938745 19 H 4.477389 4.848748 3.500378 5.375868 5.921003 11 12 13 14 15 11 O 0.000000 12 O 2.580388 0.000000 13 S 1.459043 1.698779 0.000000 14 C 2.641593 2.721660 1.844723 0.000000 15 H 2.982334 3.692750 2.437590 1.103695 0.000000 16 H 2.792919 3.032269 2.463862 1.107744 1.750116 17 C 3.632043 1.431228 2.717656 2.810553 3.908026 18 H 4.452767 1.992473 3.582772 3.905140 4.995106 19 H 3.635132 2.078819 3.086420 2.870255 3.945745 16 17 18 19 16 H 0.000000 17 C 2.884262 0.000000 18 H 3.976706 1.108919 0.000000 19 H 2.509353 1.106915 1.803709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154383 0.7119029 0.5848421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3648563663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000338 -0.000195 -0.000146 Rot= 1.000000 -0.000167 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765152721615E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076072 -0.000136425 -0.000610304 2 6 0.000044535 -0.000104100 -0.000347929 3 1 0.000031789 0.000001513 -0.000035565 4 6 0.000314548 0.000015938 -0.000220778 5 6 0.000149023 0.000008913 0.000238340 6 6 0.000389808 0.000167366 0.000722195 7 6 0.000441707 0.000120280 0.000527925 8 1 0.000005667 0.000001725 0.000032657 9 1 0.000025786 0.000019154 0.000112848 10 1 0.000041253 0.000024746 0.000083043 11 8 -0.000044430 0.000571443 0.001600111 12 8 0.000040054 -0.000209630 -0.000672502 13 16 -0.001574610 0.000164567 0.000132837 14 6 0.000050607 -0.000376112 -0.000855687 15 1 0.000017623 -0.000003671 -0.000126753 16 1 0.000025397 -0.000094026 -0.000081399 17 6 -0.000025560 -0.000146688 -0.000427819 18 1 -0.000002526 -0.000011409 -0.000034250 19 1 -0.000006743 -0.000013583 -0.000036967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600111 RMS 0.000397394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012843730 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.87994 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628115 -0.647197 0.392915 2 6 0 0.874385 0.738257 0.288551 3 1 0 1.475373 -2.629880 0.212750 4 6 0 1.656831 -1.560557 0.124705 5 6 0 2.138513 1.195140 -0.096166 6 6 0 3.156444 0.278412 -0.375897 7 6 0 2.915871 -1.094978 -0.262420 8 1 0 2.329178 2.263746 -0.188585 9 1 0 4.137387 0.634858 -0.685804 10 1 0 3.712500 -1.805618 -0.479972 11 8 0 -3.215030 -0.401369 0.101802 12 8 0 -1.360378 1.336963 -0.342513 13 16 0 -1.880858 -0.273539 -0.475383 14 6 0 -0.745065 -1.089905 0.727152 15 1 0 -0.887759 -2.182794 0.666494 16 1 0 -1.026257 -0.828439 1.766465 17 6 0 -0.275832 1.676683 0.527330 18 1 0 -0.057205 2.725897 0.242586 19 1 0 -0.627041 1.654140 1.576816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411036 0.000000 3 H 2.163641 3.422175 0.000000 4 C 1.401578 2.433847 1.088178 0.000000 5 C 2.432017 1.398130 3.894350 2.806183 0.000000 6 C 2.800049 2.420896 3.410377 2.425129 1.398149 7 C 2.421529 2.798568 2.157950 1.397073 2.424162 8 H 3.421308 2.161295 4.983737 3.895574 1.089410 9 H 3.888739 3.406940 4.307231 3.410268 2.158028 10 H 3.408416 3.888036 2.482742 2.156725 3.410174 11 O 3.861986 4.249346 5.194078 5.007920 5.590031 12 O 2.903764 2.398094 4.907713 4.209211 3.510418 13 S 2.681139 3.032935 4.158144 3.812055 4.296064 14 C 1.480989 2.481364 2.750723 2.520627 3.770186 15 H 2.175035 3.432278 2.447481 2.675005 4.598957 16 H 2.157878 2.872492 3.452155 3.229603 4.192856 17 C 2.497119 1.503549 4.659631 3.791703 2.539624 18 H 3.445290 2.195606 5.570820 4.617954 2.697989 19 H 2.876315 2.180080 4.963230 4.202258 3.264635 6 7 8 9 10 6 C 0.000000 7 C 1.398911 0.000000 8 H 2.158936 3.410379 0.000000 9 H 1.088736 2.159557 2.483973 0.000000 10 H 2.159447 1.089475 4.307924 2.485723 0.000000 11 O 6.425416 6.180752 6.158361 7.466735 7.092323 12 O 4.639323 4.920066 3.807288 5.553037 5.968986 13 S 5.068428 4.871214 4.923868 6.090052 5.799391 14 C 4.279110 3.792326 4.640746 5.367457 4.673252 15 H 4.847648 4.063721 5.554418 5.917767 4.755947 16 H 4.828025 4.441598 4.964149 5.900685 5.334527 17 C 3.814642 4.300323 2.764643 4.693995 5.389607 18 H 4.086593 4.867576 2.468666 4.777965 5.938635 19 H 4.474424 4.846923 3.496783 5.371979 5.918777 11 12 13 14 15 11 O 0.000000 12 O 2.580494 0.000000 13 S 1.459280 1.697725 0.000000 14 C 2.639293 2.722587 1.844606 0.000000 15 H 2.984717 3.691903 2.436264 1.103833 0.000000 16 H 2.782844 3.041117 2.462548 1.107973 1.750255 17 C 3.624674 1.431180 2.717519 2.813204 3.910164 18 H 4.446512 1.992420 3.582988 3.907467 4.996475 19 H 3.619181 2.078991 3.082130 2.875002 3.952052 16 17 18 19 16 H 0.000000 17 C 2.893827 0.000000 18 H 3.986800 1.108930 0.000000 19 H 2.521615 1.106922 1.803758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3234560 0.7100095 0.5832246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3111558724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000308 -0.000189 -0.000157 Rot= 1.000000 -0.000178 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767182581997E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065959 -0.000120728 -0.000561009 2 6 0.000041903 -0.000092150 -0.000297071 3 1 0.000028472 0.000002228 -0.000037189 4 6 0.000280027 0.000018317 -0.000228975 5 6 0.000134896 0.000014777 0.000265843 6 6 0.000349846 0.000159750 0.000685455 7 6 0.000386881 0.000117193 0.000464318 8 1 0.000005198 0.000001760 0.000036568 9 1 0.000021732 0.000017592 0.000106699 10 1 0.000036338 0.000022423 0.000071832 11 8 0.000011034 0.000557941 0.001531185 12 8 0.000078581 -0.000227076 -0.000707526 13 16 -0.001473178 0.000130435 0.000143774 14 6 0.000042573 -0.000352055 -0.000798171 15 1 0.000016658 -0.000001192 -0.000118718 16 1 0.000023354 -0.000088592 -0.000078140 17 6 -0.000036123 -0.000137360 -0.000409559 18 1 -0.000003236 -0.000010686 -0.000032372 19 1 -0.000010915 -0.000012577 -0.000036941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531185 RMS 0.000376422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013545468 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 9.14930 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628930 -0.649022 0.383955 2 6 0 0.874575 0.736752 0.284098 3 1 0 1.480010 -2.630286 0.205501 4 6 0 1.660816 -1.560561 0.120974 5 6 0 2.140773 1.195746 -0.091599 6 6 0 3.162100 0.280941 -0.364800 7 6 0 2.922342 -1.092943 -0.255285 8 1 0 2.330613 2.264745 -0.181170 9 1 0 4.144998 0.639132 -0.666345 10 1 0 3.721600 -1.802265 -0.467367 11 8 0 -3.215968 -0.394590 0.121074 12 8 0 -1.359071 1.334195 -0.351462 13 16 0 -1.889241 -0.272770 -0.474869 14 6 0 -0.744040 -1.095497 0.714184 15 1 0 -0.884845 -2.188182 0.643833 16 1 0 -1.022990 -0.844328 1.756878 17 6 0 -0.276559 1.674516 0.520654 18 1 0 -0.057833 2.723821 0.236312 19 1 0 -0.629571 1.651751 1.569527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410916 0.000000 3 H 2.163698 3.421940 0.000000 4 C 1.401731 2.433604 1.088185 0.000000 5 C 2.432075 1.398242 3.894020 2.805846 0.000000 6 C 2.800431 2.421074 3.410265 2.425069 1.398075 7 C 2.421866 2.798583 2.157792 1.397027 2.423993 8 H 3.421276 2.161315 4.983408 3.895238 1.089413 9 H 3.889114 3.407130 4.307130 3.410231 2.158025 10 H 3.408713 3.888040 2.482558 2.156710 3.410027 11 O 3.862264 4.247241 5.201699 5.014231 5.591875 12 O 2.902781 2.397926 4.907922 4.209813 3.512208 13 S 2.687067 3.038724 4.168049 3.823132 4.306326 14 C 1.481026 2.482343 2.749679 2.520221 3.771104 15 H 2.174412 3.432231 2.445430 2.673515 4.598499 16 H 2.156826 2.875700 3.444042 3.223660 4.193824 17 C 2.497484 1.503486 4.660061 3.791950 2.539206 18 H 3.445216 2.195475 5.570670 4.617682 2.697481 19 H 2.878014 2.179910 4.964548 4.202752 3.262221 6 7 8 9 10 6 C 0.000000 7 C 1.398941 0.000000 8 H 2.158834 3.410235 0.000000 9 H 1.088724 2.159616 2.483949 0.000000 10 H 2.159470 1.089463 4.307821 2.485815 0.000000 11 O 6.432120 6.189362 6.158569 7.474787 7.103356 12 O 4.642252 4.922474 3.809028 5.556711 5.971937 13 S 5.082790 4.885922 4.932789 6.105757 5.815578 14 C 4.279803 3.792392 4.641807 5.368192 4.673064 15 H 4.846821 4.062344 5.554130 5.916891 4.754265 16 H 4.825217 4.435792 4.966791 5.897522 5.326917 17 C 3.814506 4.300451 2.763743 4.693736 5.389756 18 H 4.086192 4.867320 2.467735 4.777500 5.938412 19 H 4.471857 4.845552 3.493335 5.368522 5.917081 11 12 13 14 15 11 O 0.000000 12 O 2.580708 0.000000 13 S 1.459518 1.696657 0.000000 14 C 2.636945 2.723466 1.844508 0.000000 15 H 2.987371 3.690887 2.434976 1.103964 0.000000 16 H 2.772593 3.050248 2.461252 1.108201 1.750399 17 C 3.616764 1.431166 2.717302 2.815841 3.912240 18 H 4.439773 1.992426 3.583210 3.909787 4.997780 19 H 3.602080 2.079233 3.077353 2.879598 3.958177 16 17 18 19 16 H 0.000000 17 C 2.903443 0.000000 18 H 3.996916 1.108934 0.000000 19 H 2.533829 1.106919 1.803796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3311467 0.7082428 0.5817326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2643081202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000280 -0.000183 -0.000166 Rot= 1.000000 -0.000188 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769103454296E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056974 -0.000107449 -0.000516773 2 6 0.000038293 -0.000082187 -0.000254068 3 1 0.000025699 0.000002942 -0.000038344 4 6 0.000250369 0.000020100 -0.000234642 5 6 0.000120591 0.000019172 0.000286190 6 6 0.000313913 0.000152234 0.000650830 7 6 0.000339676 0.000114386 0.000408644 8 1 0.000004501 0.000001598 0.000039490 9 1 0.000018074 0.000016125 0.000101010 10 1 0.000032158 0.000020453 0.000062126 11 8 0.000059827 0.000549301 0.001459519 12 8 0.000106760 -0.000241520 -0.000727696 13 16 -0.001376673 0.000099020 0.000154593 14 6 0.000035705 -0.000330741 -0.000744213 15 1 0.000015766 0.000000854 -0.000111138 16 1 0.000021634 -0.000083522 -0.000074902 17 6 -0.000045287 -0.000129096 -0.000392800 18 1 -0.000003885 -0.000010121 -0.000030854 19 1 -0.000014095 -0.000011549 -0.000036972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459519 RMS 0.000356882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014269599 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 9.41867 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629672 -0.650771 0.375229 2 6 0 0.874719 0.735321 0.280085 3 1 0 1.484332 -2.630638 0.197668 4 6 0 1.664540 -1.560511 0.116955 5 6 0 2.142945 1.196423 -0.086490 6 6 0 3.167452 0.283515 -0.353676 7 6 0 2.928389 -1.090874 -0.248658 8 1 0 2.332043 2.265819 -0.172849 9 1 0 4.152221 0.643435 -0.646902 10 1 0 3.730066 -1.798896 -0.455834 11 8 0 -3.216404 -0.387536 0.140500 12 8 0 -1.357380 1.331124 -0.361098 13 16 0 -1.897453 -0.272162 -0.474275 14 6 0 -0.743066 -1.101045 0.701415 15 1 0 -0.881948 -2.193438 0.621396 16 1 0 -1.019856 -0.860153 1.747344 17 6 0 -0.277471 1.672376 0.513901 18 1 0 -0.058621 2.721761 0.229962 19 1 0 -0.632841 1.649462 1.561960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410799 0.000000 3 H 2.163756 3.421710 0.000000 4 C 1.401885 2.433367 1.088192 0.000000 5 C 2.432140 1.398352 3.893701 2.805520 0.000000 6 C 2.800807 2.421241 3.410155 2.425009 1.398000 7 C 2.422194 2.798592 2.157633 1.396978 2.423828 8 H 3.421250 2.161334 4.983090 3.894913 1.089415 9 H 3.889482 3.407311 4.307027 3.410193 2.158019 10 H 3.409003 3.888039 2.482374 2.156691 3.409883 11 O 3.862213 4.244712 5.208809 5.019964 5.593127 12 O 2.901460 2.397575 4.907454 4.209761 3.513664 13 S 2.692836 3.044506 4.177366 3.833691 4.316472 14 C 1.481065 2.483342 2.748585 2.519776 3.772030 15 H 2.173802 3.432201 2.443353 2.672014 4.598069 16 H 2.155802 2.878854 3.436142 3.217864 4.194730 17 C 2.497829 1.503423 4.660459 3.792166 2.538782 18 H 3.445116 2.195354 5.570450 4.617348 2.696978 19 H 2.879817 2.179815 4.966182 4.203561 3.260004 6 7 8 9 10 6 C 0.000000 7 C 1.398973 0.000000 8 H 2.158735 3.410097 0.000000 9 H 1.088712 2.159674 2.483929 0.000000 10 H 2.159492 1.089452 4.307721 2.485901 0.000000 11 O 6.438023 6.197145 6.158225 7.481948 7.113438 12 O 4.644529 4.924077 3.810635 5.559704 5.973953 13 S 5.096723 4.899994 4.941745 6.121003 5.830972 14 C 4.280465 3.792403 4.642888 5.368893 4.672808 15 H 4.845999 4.060949 5.553876 5.916020 4.752554 16 H 4.822428 4.430112 4.969313 5.894368 5.319492 17 C 3.814331 4.300532 2.762854 4.693437 5.389849 18 H 4.085734 4.866979 2.466863 4.776978 5.938081 19 H 4.469643 4.844599 3.489985 5.365444 5.915880 11 12 13 14 15 11 O 0.000000 12 O 2.580962 0.000000 13 S 1.459757 1.695587 0.000000 14 C 2.634600 2.724291 1.844425 0.000000 15 H 2.990355 3.689698 2.433731 1.104090 0.000000 16 H 2.762270 3.059599 2.459979 1.108426 1.750550 17 C 3.608323 1.431182 2.716995 2.818475 3.914264 18 H 4.432530 1.992486 3.583411 3.912107 4.999027 19 H 3.583951 2.079531 3.072155 2.884090 3.964164 16 17 18 19 16 H 0.000000 17 C 2.913111 0.000000 18 H 4.007060 1.108930 0.000000 19 H 2.546039 1.106906 1.803822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3385166 0.7065966 0.5803605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2239203302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000255 -0.000177 -0.000175 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770923471991E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-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 0.000049056 -0.000096142 -0.000477022 2 6 0.000034109 -0.000073901 -0.000218032 3 1 0.000023378 0.000003633 -0.000038999 4 6 0.000224949 0.000021428 -0.000237518 5 6 0.000106528 0.000022145 0.000299930 6 6 0.000281531 0.000144674 0.000617899 7 6 0.000299003 0.000111536 0.000360422 8 1 0.000003664 0.000001270 0.000041509 9 1 0.000014773 0.000014727 0.000095682 10 1 0.000028569 0.000018788 0.000053821 11 8 0.000102500 0.000542166 0.001386342 12 8 0.000126105 -0.000252470 -0.000734807 13 16 -0.001285340 0.000071721 0.000164545 14 6 0.000029748 -0.000311635 -0.000694149 15 1 0.000014926 0.000002618 -0.000104076 16 1 0.000020170 -0.000078818 -0.000071810 17 6 -0.000052842 -0.000121573 -0.000377160 18 1 -0.000004439 -0.000009658 -0.000029619 19 1 -0.000016388 -0.000010508 -0.000036956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386342 RMS 0.000338453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015023981 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 9.68805 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630344 -0.652458 0.366717 2 6 0 0.874804 0.733950 0.276455 3 1 0 1.488387 -2.630940 0.189323 4 6 0 1.668031 -1.560413 0.112682 5 6 0 2.145011 1.197154 -0.080910 6 6 0 3.172515 0.286124 -0.342535 7 6 0 2.934053 -1.088773 -0.242489 8 1 0 2.333428 2.266952 -0.163738 9 1 0 4.159072 0.647760 -0.627479 10 1 0 3.737971 -1.795512 -0.445263 11 8 0 -3.216349 -0.380194 0.160011 12 8 0 -1.355385 1.327774 -0.371298 13 16 0 -1.905487 -0.271705 -0.473600 14 6 0 -0.742140 -1.106561 0.688841 15 1 0 -0.879068 -2.198572 0.599176 16 1 0 -1.016835 -0.875926 1.737866 17 6 0 -0.278551 1.670263 0.507069 18 1 0 -0.059557 2.719709 0.223499 19 1 0 -0.636744 1.647297 1.554145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410686 0.000000 3 H 2.163816 3.421485 0.000000 4 C 1.402038 2.433132 1.088198 0.000000 5 C 2.432211 1.398462 3.893391 2.805203 0.000000 6 C 2.801180 2.421399 3.410047 2.424952 1.397923 7 C 2.422515 2.798594 2.157473 1.396925 2.423666 8 H 3.421232 2.161354 4.982780 3.894596 1.089416 9 H 3.889847 3.407483 4.306924 3.410154 2.158012 10 H 3.409286 3.888030 2.482190 2.156669 3.409740 11 O 3.861852 4.241746 5.215483 5.025169 5.593769 12 O 2.899846 2.397071 4.906399 4.209146 3.514848 13 S 2.698434 3.050236 4.186149 3.843765 4.326464 14 C 1.481109 2.484361 2.747453 2.519299 3.772965 15 H 2.173207 3.432186 2.441264 2.670513 4.597666 16 H 2.154805 2.881964 3.428439 3.212203 4.195578 17 C 2.498164 1.503361 4.660836 3.792360 2.538347 18 H 3.444994 2.195239 5.570166 4.616956 2.696471 19 H 2.881730 2.179787 4.968122 4.204665 3.257943 6 7 8 9 10 6 C 0.000000 7 C 1.399005 0.000000 8 H 2.158637 3.409962 0.000000 9 H 1.088700 2.159730 2.483911 0.000000 10 H 2.159514 1.089441 4.307622 2.485982 0.000000 11 O 6.443145 6.204154 6.157290 7.488235 7.122643 12 O 4.646261 4.924994 3.812149 5.562129 5.975170 13 S 5.110231 4.913468 4.950676 6.135795 5.845632 14 C 4.281101 3.792372 4.643985 5.369564 4.672498 15 H 4.845189 4.059550 5.553654 5.915162 4.750827 16 H 4.819655 4.424547 4.971724 5.891221 5.312237 17 C 3.814122 4.300575 2.761966 4.693103 5.389897 18 H 4.085219 4.866557 2.466033 4.776397 5.937649 19 H 4.467733 4.844023 3.486691 5.362686 5.915124 11 12 13 14 15 11 O 0.000000 12 O 2.581208 0.000000 13 S 1.459997 1.694524 0.000000 14 C 2.632296 2.725060 1.844352 0.000000 15 H 2.993700 3.688335 2.432530 1.104208 0.000000 16 H 2.751952 3.069118 2.458733 1.108649 1.750710 17 C 3.599372 1.431222 2.716592 2.821119 3.916247 18 H 4.424790 1.992595 3.583568 3.914435 5.000221 19 H 3.564925 2.079872 3.066599 2.888528 3.970062 16 17 18 19 16 H 0.000000 17 C 2.922842 0.000000 18 H 4.017247 1.108921 0.000000 19 H 2.558296 1.106886 1.803837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3455726 0.7050635 0.5791012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1895055163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772648706920E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042130 -0.000086525 -0.000441226 2 6 0.000029699 -0.000066925 -0.000188172 3 1 0.000021430 0.000004290 -0.000039155 4 6 0.000203102 0.000022391 -0.000237577 5 6 0.000092903 0.000023807 0.000307723 6 6 0.000252323 0.000136919 0.000586309 7 6 0.000263930 0.000108506 0.000319038 8 1 0.000002746 0.000000818 0.000042695 9 1 0.000011780 0.000013377 0.000090639 10 1 0.000025455 0.000017372 0.000046787 11 8 0.000139763 0.000534439 0.001312313 12 8 0.000137863 -0.000259720 -0.000730573 13 16 -0.001199246 0.000049062 0.000173358 14 6 0.000024535 -0.000294299 -0.000647944 15 1 0.000014129 0.000004219 -0.000097538 16 1 0.000018916 -0.000074467 -0.000068950 17 6 -0.000058687 -0.000114546 -0.000362306 18 1 -0.000004874 -0.000009261 -0.000028603 19 1 -0.000017897 -0.000009455 -0.000036815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312313 RMS 0.000320849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015835608 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.95744 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630949 -0.654093 0.358395 2 6 0 0.874821 0.732625 0.273147 3 1 0 1.492221 -2.631196 0.180537 4 6 0 1.671322 -1.560273 0.108191 5 6 0 2.146958 1.197927 -0.074927 6 6 0 3.177304 0.288758 -0.331382 7 6 0 2.939379 -1.086646 -0.236718 8 1 0 2.334737 2.268125 -0.153951 9 1 0 4.165570 0.652095 -0.608075 10 1 0 3.745386 -1.792114 -0.435531 11 8 0 -3.215815 -0.372569 0.179554 12 8 0 -1.353159 1.324173 -0.381943 13 16 0 -1.913343 -0.271380 -0.472845 14 6 0 -0.741256 -1.112059 0.676441 15 1 0 -0.876204 -2.203596 0.577137 16 1 0 -1.013904 -0.891673 1.728433 17 6 0 -0.279783 1.668180 0.500154 18 1 0 -0.060627 2.717659 0.216887 19 1 0 -0.641167 1.645278 1.546107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410577 0.000000 3 H 2.163876 3.421265 0.000000 4 C 1.402191 2.432900 1.088204 0.000000 5 C 2.432289 1.398569 3.893087 2.804894 0.000000 6 C 2.801550 2.421549 3.409941 2.424896 1.397845 7 C 2.422830 2.798590 2.157314 1.396872 2.423505 8 H 3.421221 2.161372 4.982476 3.894287 1.089417 9 H 3.890211 3.407649 4.306821 3.410114 2.158003 10 H 3.409563 3.888016 2.482005 2.156646 3.409597 11 O 3.861196 4.238338 5.221782 5.029895 5.593796 12 O 2.897986 2.396449 4.904847 4.208057 3.515824 13 S 2.703859 3.055878 4.194462 3.853398 4.336272 14 C 1.481159 2.485399 2.746292 2.518797 3.773906 15 H 2.172629 3.432184 2.439175 2.669019 4.597288 16 H 2.153831 2.885044 3.420904 3.206657 4.196377 17 C 2.498496 1.503299 4.661201 3.792539 2.537899 18 H 3.444853 2.195128 5.569821 4.616510 2.695955 19 H 2.883756 2.179813 4.970348 4.206039 3.255997 6 7 8 9 10 6 C 0.000000 7 C 1.399037 0.000000 8 H 2.158540 3.409829 0.000000 9 H 1.088689 2.159785 2.483895 0.000000 10 H 2.159535 1.089431 4.307524 2.486058 0.000000 11 O 6.447509 6.210442 6.155738 7.493674 7.131041 12 O 4.647552 4.925344 3.813608 5.564100 5.975724 13 S 5.123325 4.926391 4.959533 6.150145 5.859628 14 C 4.281717 3.792304 4.645097 5.370211 4.672141 15 H 4.844394 4.058153 5.553460 5.914320 4.749095 16 H 4.816895 4.419080 4.974042 5.888076 5.305126 17 C 3.813884 4.300587 2.761070 4.692736 5.389910 18 H 4.084649 4.866058 2.465232 4.775758 5.937123 19 H 4.466076 4.843778 3.483410 5.360190 5.914761 11 12 13 14 15 11 O 0.000000 12 O 2.581413 0.000000 13 S 1.460238 1.693475 0.000000 14 C 2.630054 2.725771 1.844286 0.000000 15 H 2.997417 3.686797 2.431374 1.104321 0.000000 16 H 2.741698 3.078758 2.457515 1.108870 1.750881 17 C 3.589947 1.431284 2.716089 2.823785 3.918199 18 H 4.416572 1.992747 3.583663 3.916782 5.001369 19 H 3.545135 2.080245 3.060748 2.892965 3.975924 16 17 18 19 16 H 0.000000 17 C 2.932652 0.000000 18 H 4.027503 1.108908 0.000000 19 H 2.570661 1.106860 1.803844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3523220 0.7036353 0.5779466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1605242003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000211 -0.000167 -0.000191 Rot= 1.000000 -0.000209 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774283464280E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036083 -0.000078274 -0.000408861 2 6 0.000025305 -0.000061022 -0.000163704 3 1 0.000019788 0.000004896 -0.000038842 4 6 0.000184323 0.000023054 -0.000234964 5 6 0.000079900 0.000024296 0.000310188 6 6 0.000225911 0.000128987 0.000555780 7 6 0.000233557 0.000105138 0.000283803 8 1 0.000001795 0.000000278 0.000043134 9 1 0.000009050 0.000012060 0.000085824 10 1 0.000022724 0.000016151 0.000040886 11 8 0.000172127 0.000524839 0.001237833 12 8 0.000143161 -0.000263261 -0.000716644 13 16 -0.001118137 0.000031025 0.000180951 14 6 0.000019927 -0.000278355 -0.000605346 15 1 0.000013366 0.000005754 -0.000091487 16 1 0.000017842 -0.000070436 -0.000066373 17 6 -0.000062815 -0.000107834 -0.000347945 18 1 -0.000005180 -0.000008899 -0.000027747 19 1 -0.000018727 -0.000008397 -0.000036486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237833 RMS 0.000303826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016731039 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 10.22683 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631492 -0.655688 0.350234 2 6 0 0.874763 0.731334 0.270102 3 1 0 1.495878 -2.631409 0.171384 4 6 0 1.674442 -1.560096 0.103519 5 6 0 2.148777 1.198726 -0.068608 6 6 0 3.181837 0.291406 -0.320217 7 6 0 2.944407 -1.084498 -0.231285 8 1 0 2.335945 2.269323 -0.143597 9 1 0 4.171738 0.656429 -0.588684 10 1 0 3.752379 -1.788705 -0.426509 11 8 0 -3.214813 -0.364674 0.199089 12 8 0 -1.350774 1.320351 -0.392927 13 16 0 -1.921026 -0.271169 -0.472010 14 6 0 -0.740410 -1.117550 0.664187 15 1 0 -0.873354 -2.208520 0.555229 16 1 0 -1.011045 -0.907427 1.719025 17 6 0 -0.281148 1.666126 0.493152 18 1 0 -0.061813 2.715606 0.210093 19 1 0 -0.646006 1.643425 1.537871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410472 0.000000 3 H 2.163936 3.421047 0.000000 4 C 1.402343 2.432670 1.088210 0.000000 5 C 2.432373 1.398675 3.892789 2.804589 0.000000 6 C 2.801919 2.421694 3.409835 2.424841 1.397766 7 C 2.423142 2.798581 2.157154 1.396817 2.423345 8 H 3.421216 2.161390 4.982177 3.893982 1.089418 9 H 3.890573 3.407809 4.306717 3.410076 2.157993 10 H 3.409837 3.887998 2.481818 2.156621 3.409454 11 O 3.860259 4.234491 5.227759 5.034181 5.593209 12 O 2.895927 2.395739 4.902884 4.206585 3.516651 13 S 2.709112 3.061402 4.202371 3.862636 4.345875 14 C 1.481215 2.486455 2.745106 2.518274 3.774855 15 H 2.172066 3.432193 2.437095 2.667538 4.596931 16 H 2.152880 2.888112 3.413498 3.201199 4.197141 17 C 2.498832 1.503236 4.661562 3.792710 2.537434 18 H 3.444697 2.195020 5.569422 4.616012 2.695424 19 H 2.885898 2.179883 4.972842 4.207658 3.254128 6 7 8 9 10 6 C 0.000000 7 C 1.399069 0.000000 8 H 2.158445 3.409696 0.000000 9 H 1.088678 2.159839 2.483880 0.000000 10 H 2.159555 1.089421 4.307426 2.486131 0.000000 11 O 6.451143 6.216057 6.153559 7.498291 7.138697 12 O 4.648502 4.925241 3.815050 5.565720 5.975744 13 S 5.136024 4.938815 4.968275 6.164075 5.873033 14 C 4.282316 3.792208 4.646222 5.370836 4.671747 15 H 4.843615 4.056763 5.553290 5.913494 4.747363 16 H 4.814143 4.413691 4.976288 5.884930 5.298130 17 C 3.813619 4.300575 2.760157 4.692339 5.389895 18 H 4.084022 4.865487 2.464449 4.775060 5.936509 19 H 4.464620 4.843815 3.480103 5.357896 5.914735 11 12 13 14 15 11 O 0.000000 12 O 2.581557 0.000000 13 S 1.460480 1.692447 0.000000 14 C 2.627891 2.726425 1.844223 0.000000 15 H 3.001505 3.685086 2.430261 1.104427 0.000000 16 H 2.731552 3.088486 2.456323 1.109089 1.751063 17 C 3.580086 1.431361 2.715483 2.826487 3.920133 18 H 4.407909 1.992935 3.583680 3.919156 5.002473 19 H 3.524708 2.080639 3.054663 2.897451 3.981802 16 17 18 19 16 H 0.000000 17 C 2.942565 0.000000 18 H 4.037856 1.108891 0.000000 19 H 2.583198 1.106832 1.803843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3587721 0.7023038 0.5768881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1364152769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000214 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775830620813E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030828 -0.000071142 -0.000379420 2 6 0.000021128 -0.000055956 -0.000143869 3 1 0.000018396 0.000005441 -0.000038097 4 6 0.000168117 0.000023470 -0.000229902 5 6 0.000067610 0.000023779 0.000307968 6 6 0.000201971 0.000120874 0.000526058 7 6 0.000207118 0.000101373 0.000253979 8 1 0.000000843 -0.000000314 0.000042908 9 1 0.000006540 0.000010768 0.000081189 10 1 0.000020301 0.000015075 0.000035974 11 8 0.000199985 0.000512635 0.001163152 12 8 0.000143052 -0.000263227 -0.000694606 13 16 -0.001041619 0.000017292 0.000187335 14 6 0.000015809 -0.000263480 -0.000565971 15 1 0.000012631 0.000007295 -0.000085867 16 1 0.000016918 -0.000066680 -0.000064102 17 6 -0.000065294 -0.000101308 -0.000333805 18 1 -0.000005353 -0.000008552 -0.000026995 19 1 -0.000018980 -0.000007343 -0.000035927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163152 RMS 0.000287191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 45 Maximum DWI gradient std dev = 0.017736858 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 10.49623 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631977 -0.657252 0.342206 2 6 0 0.874627 0.730066 0.267262 3 1 0 1.499394 -2.631580 0.161935 4 6 0 1.677416 -1.559888 0.098702 5 6 0 2.150463 1.199538 -0.062015 6 6 0 3.186132 0.294058 -0.309039 7 6 0 2.949178 -1.082335 -0.226125 8 1 0 2.337031 2.270527 -0.132780 9 1 0 4.177595 0.660753 -0.569294 10 1 0 3.759014 -1.785288 -0.418068 11 8 0 -3.213355 -0.356533 0.218589 12 8 0 -1.348291 1.316341 -0.404154 13 16 0 -1.928544 -0.271050 -0.471097 14 6 0 -0.739599 -1.123047 0.652044 15 1 0 -0.870517 -2.213352 0.533391 16 1 0 -1.008243 -0.923224 1.709617 17 6 0 -0.282625 1.664105 0.486055 18 1 0 -0.063094 2.713548 0.203088 19 1 0 -0.651160 1.641754 1.529459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410371 0.000000 3 H 2.163996 3.420832 0.000000 4 C 1.402494 2.432441 1.088216 0.000000 5 C 2.432460 1.398779 3.892494 2.804288 0.000000 6 C 2.802288 2.421834 3.409730 2.424787 1.397686 7 C 2.423451 2.798569 2.156994 1.396763 2.423184 8 H 3.421216 2.161407 4.981882 3.893681 1.089419 9 H 3.890935 3.407965 4.306612 3.410037 2.157982 10 H 3.410108 3.887977 2.481631 2.156595 3.409310 11 O 3.859053 4.230209 5.233455 5.038063 5.592015 12 O 2.893714 2.394970 4.900596 4.204813 3.517382 13 S 2.714200 3.066786 4.209940 3.871527 4.355258 14 C 1.481278 2.487531 2.743897 2.517733 3.775810 15 H 2.171517 3.432209 2.435030 2.666071 4.596590 16 H 2.151947 2.891186 3.406177 3.195803 4.197883 17 C 2.499178 1.503174 4.661926 3.792879 2.536951 18 H 3.444528 2.194913 5.568973 4.615466 2.694873 19 H 2.888155 2.179987 4.975579 4.209494 3.252297 6 7 8 9 10 6 C 0.000000 7 C 1.399100 0.000000 8 H 2.158349 3.409563 0.000000 9 H 1.088667 2.159891 2.483866 0.000000 10 H 2.159574 1.089412 4.307326 2.486201 0.000000 11 O 6.454076 6.221042 6.150748 7.502118 7.145670 12 O 4.649204 4.924792 3.816506 5.567089 5.975354 13 S 5.148352 4.950794 4.976867 6.177607 5.885919 14 C 4.282900 3.792085 4.647360 5.371443 4.671319 15 H 4.842850 4.055383 5.553136 5.912683 4.745636 16 H 4.811396 4.408355 4.978487 5.881779 5.291213 17 C 3.813329 4.300544 2.759222 4.691912 5.389860 18 H 4.083342 4.864847 2.463672 4.774305 5.935813 19 H 4.463314 4.844086 3.476735 5.355745 5.914990 11 12 13 14 15 11 O 0.000000 12 O 2.581624 0.000000 13 S 1.460723 1.691444 0.000000 14 C 2.625813 2.727026 1.844162 0.000000 15 H 3.005955 3.683203 2.429188 1.104528 0.000000 16 H 2.721548 3.098275 2.455158 1.109306 1.751258 17 C 3.569831 1.431452 2.714777 2.829239 3.922057 18 H 4.398839 1.993154 3.583609 3.921567 5.003536 19 H 3.503766 2.081044 3.048401 2.902034 3.987745 16 17 18 19 16 H 0.000000 17 C 2.952608 0.000000 18 H 4.048339 1.108871 0.000000 19 H 2.595973 1.106801 1.803836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3649300 0.7010609 0.5759170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1166217738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777291967563E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026267 -0.000064911 -0.000352422 2 6 0.000017324 -0.000051528 -0.000127934 3 1 0.000017203 0.000005917 -0.000036973 4 6 0.000154049 0.000023672 -0.000222659 5 6 0.000056088 0.000022431 0.000301693 6 6 0.000180205 0.000112617 0.000496915 7 6 0.000183936 0.000097177 0.000228817 8 1 -0.000000084 -0.000000929 0.000042102 9 1 0.000004217 0.000009495 0.000076689 10 1 0.000018128 0.000014103 0.000031910 11 8 0.000223648 0.000497463 0.001088442 12 8 0.000138535 -0.000259859 -0.000665947 13 16 -0.000969246 0.000007385 0.000192558 14 6 0.000012085 -0.000249385 -0.000529376 15 1 0.000011920 0.000008898 -0.000080608 16 1 0.000016123 -0.000063151 -0.000062144 17 6 -0.000066242 -0.000094884 -0.000319652 18 1 -0.000005403 -0.000008207 -0.000026294 19 1 -0.000018753 -0.000006305 -0.000035118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088442 RMS 0.000270803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018883486 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 10.76564 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632409 -0.658793 0.334283 2 6 0 0.874409 0.728813 0.264573 3 1 0 1.502806 -2.631713 0.152255 4 6 0 1.680272 -1.559653 0.093773 5 6 0 2.152010 1.200351 -0.055206 6 6 0 3.190207 0.296704 -0.297844 7 6 0 2.953726 -1.080163 -0.221180 8 1 0 2.337982 2.271725 -0.121595 9 1 0 4.183163 0.665055 -0.549892 10 1 0 3.765347 -1.781866 -0.410084 11 8 0 -3.211451 -0.348173 0.238035 12 8 0 -1.345768 1.312175 -0.415538 13 16 0 -1.935908 -0.271002 -0.470106 14 6 0 -0.738819 -1.128560 0.639973 15 1 0 -0.867691 -2.218098 0.511554 16 1 0 -1.005480 -0.939106 1.700180 17 6 0 -0.284197 1.662119 0.478860 18 1 0 -0.064452 2.711483 0.195848 19 1 0 -0.656540 1.640279 1.520890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410274 0.000000 3 H 2.164056 3.420619 0.000000 4 C 1.402644 2.432214 1.088222 0.000000 5 C 2.432551 1.398882 3.892200 2.803989 0.000000 6 C 2.802657 2.421973 3.409625 2.424733 1.397606 7 C 2.423758 2.798555 2.156834 1.396707 2.423022 8 H 3.421219 2.161423 4.981588 3.893382 1.089420 9 H 3.891297 3.408119 4.306508 3.409999 2.157971 10 H 3.410377 3.887955 2.481443 2.156569 3.409165 11 O 3.857591 4.225500 5.238905 5.041571 5.590227 12 O 2.891389 2.394169 4.898062 4.202821 3.518067 13 S 2.719131 3.072013 4.217231 3.880120 4.364413 14 C 1.481349 2.488627 2.742666 2.517176 3.776770 15 H 2.170981 3.432229 2.432988 2.664621 4.596260 16 H 2.151030 2.894288 3.398895 3.190437 4.198619 17 C 2.499540 1.503112 4.662300 3.793052 2.536447 18 H 3.444349 2.194804 5.568477 4.614876 2.694300 19 H 2.890529 2.180116 4.978539 4.211522 3.250472 6 7 8 9 10 6 C 0.000000 7 C 1.399129 0.000000 8 H 2.158253 3.409429 0.000000 9 H 1.088656 2.159943 2.483851 0.000000 10 H 2.159592 1.089404 4.307226 2.486270 0.000000 11 O 6.456334 6.225439 6.147309 7.505183 7.152009 12 O 4.649742 4.924094 3.818004 5.568293 5.974664 13 S 5.160331 4.962381 4.985284 6.190767 5.898357 14 C 4.283471 3.791940 4.648508 5.372033 4.670860 15 H 4.842096 4.054014 5.552993 5.911884 4.743918 16 H 4.808650 4.403048 4.980667 5.878620 5.284340 17 C 3.813018 4.300501 2.758258 4.691457 5.389810 18 H 4.082609 4.864143 2.462894 4.773492 5.935040 19 H 4.462112 4.844546 3.473276 5.353683 5.915472 11 12 13 14 15 11 O 0.000000 12 O 2.581605 0.000000 13 S 1.460968 1.690471 0.000000 14 C 2.623827 2.727577 1.844099 0.000000 15 H 3.010754 3.681152 2.428153 1.104624 0.000000 16 H 2.711710 3.108106 2.454016 1.109522 1.751468 17 C 3.559226 1.431553 2.713972 2.832053 3.923980 18 H 4.389405 1.993396 3.583442 3.924022 5.004561 19 H 3.482417 2.081452 3.042013 2.906760 3.993798 16 17 18 19 16 H 0.000000 17 C 2.962810 0.000000 18 H 4.058983 1.108850 0.000000 19 H 2.609048 1.106771 1.803825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3708013 0.6998989 0.5750252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1006090353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000166 -0.000158 -0.000214 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778668527678E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-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 0.000022314 -0.000059397 -0.000327420 2 6 0.000014002 -0.000047573 -0.000115203 3 1 0.000016167 0.000006321 -0.000035519 4 6 0.000141737 0.000023699 -0.000213513 5 6 0.000045368 0.000020426 0.000291962 6 6 0.000160349 0.000104260 0.000468169 7 6 0.000163430 0.000092551 0.000207576 8 1 -0.000000968 -0.000001544 0.000040799 9 1 0.000002053 0.000008240 0.000072286 10 1 0.000016153 0.000013198 0.000028560 11 8 0.000243388 0.000479219 0.001013831 12 8 0.000130558 -0.000253460 -0.000632053 13 16 -0.000900586 0.000000756 0.000196692 14 6 0.000008671 -0.000235836 -0.000495103 15 1 0.000011229 0.000010602 -0.000075638 16 1 0.000015435 -0.000059796 -0.000060488 17 6 -0.000065823 -0.000088514 -0.000305280 18 1 -0.000005339 -0.000007856 -0.000025595 19 1 -0.000018138 -0.000005296 -0.000034060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013831 RMS 0.000254571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020205861 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.03505 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632792 -0.660317 0.326436 2 6 0 0.874107 0.727567 0.261986 3 1 0 1.506141 -2.631811 0.142407 4 6 0 1.683029 -1.559396 0.088763 5 6 0 2.153419 1.201154 -0.048231 6 6 0 3.194077 0.299336 -0.286626 7 6 0 2.958084 -1.077986 -0.216390 8 1 0 2.338786 2.272903 -0.110129 9 1 0 4.188461 0.669326 -0.530466 10 1 0 3.771428 -1.778442 -0.402441 11 8 0 -3.209109 -0.339624 0.257413 12 8 0 -1.343254 1.307885 -0.427009 13 16 0 -1.943129 -0.271006 -0.469038 14 6 0 -0.738066 -1.134098 0.627936 15 1 0 -0.864876 -2.222762 0.489648 16 1 0 -1.002745 -0.955112 1.690680 17 6 0 -0.285845 1.660171 0.471562 18 1 0 -0.065867 2.709410 0.188352 19 1 0 -0.662063 1.639011 1.512182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410180 0.000000 3 H 2.164115 3.420407 0.000000 4 C 1.402793 2.431987 1.088228 0.000000 5 C 2.432644 1.398985 3.891906 2.803689 0.000000 6 C 2.803027 2.422110 3.409519 2.424679 1.397526 7 C 2.424064 2.798540 2.156674 1.396652 2.422859 8 H 3.421225 2.161439 4.981294 3.893082 1.089421 9 H 3.891659 3.408271 4.306402 3.409961 2.157959 10 H 3.410645 3.887932 2.481254 2.156542 3.409019 11 O 3.855881 4.220376 5.244134 5.044730 5.587855 12 O 2.888989 2.393360 4.895354 4.200679 3.518748 13 S 2.723915 3.077070 4.224302 3.888459 4.373333 14 C 1.481426 2.489742 2.741414 2.516602 3.777736 15 H 2.170457 3.432249 2.430971 2.663191 4.595936 16 H 2.150128 2.897439 3.391604 3.185072 4.199365 17 C 2.499923 1.503050 4.662688 3.793232 2.535920 18 H 3.444161 2.194692 5.567940 4.614245 2.693703 19 H 2.893018 2.180262 4.981698 4.213714 3.248622 6 7 8 9 10 6 C 0.000000 7 C 1.399158 0.000000 8 H 2.158157 3.409293 0.000000 9 H 1.088646 2.159994 2.483836 0.000000 10 H 2.159608 1.089395 4.307123 2.486338 0.000000 11 O 6.457945 6.229281 6.143251 7.507515 7.157759 12 O 4.650189 4.923235 3.819567 5.569410 5.973775 13 S 5.171987 4.973624 4.993504 6.203579 5.910411 14 C 4.284029 3.791775 4.649668 5.372606 4.670374 15 H 4.841352 4.052656 5.552854 5.911093 4.742211 16 H 4.805903 4.397747 4.982853 5.875450 5.277477 17 C 3.812687 4.300448 2.757262 4.690975 5.389750 18 H 4.081825 4.863380 2.462109 4.772624 5.934196 19 H 4.460971 4.845152 3.469698 5.351662 5.916132 11 12 13 14 15 11 O 0.000000 12 O 2.581498 0.000000 13 S 1.461214 1.689530 0.000000 14 C 2.621933 2.728084 1.844033 0.000000 15 H 3.015887 3.678936 2.427151 1.104715 0.000000 16 H 2.702059 3.117965 2.452897 1.109736 1.751691 17 C 3.548311 1.431660 2.713072 2.834941 3.925910 18 H 4.379652 1.993655 3.583176 3.926530 5.005549 19 H 3.460764 2.081857 3.035544 2.911666 4.000001 16 17 18 19 16 H 0.000000 17 C 2.973197 0.000000 18 H 4.069822 1.108829 0.000000 19 H 2.622480 1.106742 1.803810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763901 0.6988110 0.5742049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0878782240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000155 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779960829634E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018884 -0.000054423 -0.000304007 2 6 0.000011204 -0.000043967 -0.000105019 3 1 0.000015251 0.000006653 -0.000033788 4 6 0.000130872 0.000023569 -0.000202754 5 6 0.000035498 0.000017925 0.000279344 6 6 0.000142163 0.000095875 0.000439644 7 6 0.000145080 0.000087500 0.000189578 8 1 -0.000001794 -0.000002140 0.000039088 9 1 0.000000025 0.000007004 0.000067946 10 1 0.000014337 0.000012336 0.000025789 11 8 0.000259384 0.000457983 0.000939468 12 8 0.000119991 -0.000244392 -0.000594183 13 16 -0.000835197 -0.000003150 0.000199761 14 6 0.000005513 -0.000222639 -0.000462697 15 1 0.000010554 0.000012434 -0.000070884 16 1 0.000014837 -0.000056570 -0.000059120 17 6 -0.000064206 -0.000082172 -0.000290539 18 1 -0.000005176 -0.000007497 -0.000024859 19 1 -0.000017220 -0.000004329 -0.000032766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939468 RMS 0.000238444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021740040 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.30446 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633131 -0.661829 0.318642 2 6 0 0.873722 0.726321 0.259457 3 1 0 1.509427 -2.631876 0.132446 4 6 0 1.685708 -1.559121 0.083701 5 6 0 2.154689 1.201939 -0.041136 6 6 0 3.197758 0.301945 -0.275382 7 6 0 2.962278 -1.075812 -0.211703 8 1 0 2.339434 2.274051 -0.098459 9 1 0 4.193505 0.673557 -0.511003 10 1 0 3.777300 -1.775022 -0.395031 11 8 0 -3.206339 -0.330917 0.276716 12 8 0 -1.340793 1.303501 -0.438504 13 16 0 -1.950218 -0.271042 -0.467894 14 6 0 -0.737337 -1.139669 0.615896 15 1 0 -0.862070 -2.227345 0.467604 16 1 0 -1.000026 -0.971284 1.681086 17 6 0 -0.287553 1.658263 0.464157 18 1 0 -0.067319 2.707328 0.180586 19 1 0 -0.667660 1.637960 1.503352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410088 0.000000 3 H 2.164174 3.420196 0.000000 4 C 1.402943 2.431760 1.088234 0.000000 5 C 2.432737 1.399087 3.891610 2.803387 0.000000 6 C 2.803397 2.422249 3.409412 2.424624 1.397445 7 C 2.424371 2.798525 2.156514 1.396597 2.422693 8 H 3.421232 2.161453 4.980998 3.892781 1.089422 9 H 3.892021 3.408424 4.306296 3.409922 2.157947 10 H 3.410913 3.887910 2.481064 2.156515 3.408872 11 O 3.853932 4.214849 5.249159 5.047560 5.584917 12 O 2.886549 2.392564 4.892538 4.198453 3.519461 13 S 2.728561 3.081949 4.231204 3.896584 4.382015 14 C 1.481510 2.490879 2.740137 2.516012 3.778707 15 H 2.169944 3.432265 2.428986 2.661781 4.595610 16 H 2.149236 2.900659 3.384258 3.179678 4.200139 17 C 2.500332 1.502990 4.663096 3.793424 2.535370 18 H 3.443967 2.194577 5.567364 4.613576 2.693080 19 H 2.895621 2.180417 4.985036 4.216049 3.246723 6 7 8 9 10 6 C 0.000000 7 C 1.399185 0.000000 8 H 2.158060 3.409155 0.000000 9 H 1.088635 2.160044 2.483818 0.000000 10 H 2.159625 1.089387 4.307018 2.486406 0.000000 11 O 6.458930 6.232597 6.138584 7.509139 7.162953 12 O 4.650609 4.922295 3.821213 5.570506 5.972778 13 S 5.183342 4.984567 5.001509 6.216065 5.922139 14 C 4.284576 3.791589 4.650839 5.373164 4.669860 15 H 4.840613 4.051312 5.552712 5.910308 4.740516 16 H 4.803151 4.392429 4.985074 5.872267 5.270588 17 C 3.812336 4.300391 2.756228 4.690466 5.389683 18 H 4.080993 4.862561 2.461312 4.771703 5.933287 19 H 4.459852 4.845866 3.465981 5.349638 5.916923 11 12 13 14 15 11 O 0.000000 12 O 2.581302 0.000000 13 S 1.461461 1.688623 0.000000 14 C 2.620132 2.728552 1.843961 0.000000 15 H 3.021336 3.676558 2.426178 1.104802 0.000000 16 H 2.692609 3.127847 2.451799 1.109950 1.751930 17 C 3.537129 1.431770 2.712083 2.837913 3.927853 18 H 4.369625 1.993926 3.582810 3.929097 5.006496 19 H 3.438896 2.082252 3.029035 2.916788 4.006388 16 17 18 19 16 H 0.000000 17 C 2.983798 0.000000 18 H 4.080886 1.108807 0.000000 19 H 2.636325 1.106716 1.803793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816989 0.6977911 0.5734492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0779730917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781169128359E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015905 -0.000049878 -0.000281830 2 6 0.000008992 -0.000040585 -0.000096807 3 1 0.000014428 0.000006913 -0.000031822 4 6 0.000121139 0.000023312 -0.000190677 5 6 0.000026449 0.000015079 0.000264399 6 6 0.000125453 0.000087507 0.000411219 7 6 0.000128491 0.000082075 0.000174160 8 1 -0.000002547 -0.000002701 0.000037035 9 1 -0.000001877 0.000005790 0.000063648 10 1 0.000012645 0.000011498 0.000023492 11 8 0.000271793 0.000433966 0.000865511 12 8 0.000107637 -0.000233042 -0.000553452 13 16 -0.000772682 -0.000004869 0.000201765 14 6 0.000002570 -0.000209648 -0.000431721 15 1 0.000009897 0.000014413 -0.000066277 16 1 0.000014309 -0.000053426 -0.000058020 17 6 -0.000061590 -0.000075859 -0.000275309 18 1 -0.000004932 -0.000007130 -0.000024055 19 1 -0.000016078 -0.000003416 -0.000031261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865511 RMS 0.000222400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023533242 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.57387 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633429 -0.663333 0.310878 2 6 0 0.873254 0.725072 0.256948 3 1 0 1.512683 -2.631911 0.122425 4 6 0 1.688324 -1.558832 0.078616 5 6 0 2.155819 1.202696 -0.033965 6 6 0 3.201260 0.304524 -0.264108 7 6 0 2.966332 -1.073645 -0.207071 8 1 0 2.339920 2.275158 -0.086657 9 1 0 4.198310 0.677738 -0.491495 10 1 0 3.782999 -1.771611 -0.387758 11 8 0 -3.203146 -0.322084 0.295939 12 8 0 -1.338421 1.299052 -0.449971 13 16 0 -1.957187 -0.271094 -0.466674 14 6 0 -0.736630 -1.145278 0.603814 15 1 0 -0.859272 -2.231843 0.445355 16 1 0 -0.997313 -0.987658 1.671363 17 6 0 -0.289307 1.656400 0.456643 18 1 0 -0.068792 2.705240 0.172540 19 1 0 -0.673268 1.637131 1.494416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409998 0.000000 3 H 2.164232 3.419985 0.000000 4 C 1.403092 2.431534 1.088241 0.000000 5 C 2.432829 1.399189 3.891310 2.803081 0.000000 6 C 2.803767 2.422389 3.409303 2.424567 1.397364 7 C 2.424679 2.798513 2.156353 1.396542 2.422525 8 H 3.421239 2.161467 4.980699 3.892476 1.089424 9 H 3.892384 3.408578 4.306190 3.409883 2.157935 10 H 3.411182 3.887890 2.480874 2.156488 3.408722 11 O 3.851751 4.208931 5.253994 5.050075 5.581425 12 O 2.884101 2.391797 4.889673 4.196200 3.520236 13 S 2.733080 3.086644 4.237982 3.904531 4.390457 14 C 1.481602 2.492038 2.738835 2.515405 3.779684 15 H 2.169438 3.432272 2.427036 2.660392 4.595278 16 H 2.148354 2.903969 3.376811 3.174229 4.200957 17 C 2.500770 1.502929 4.663526 3.793632 2.534795 18 H 3.443768 2.194457 5.566754 4.612872 2.692429 19 H 2.898336 2.180575 4.988532 4.218505 3.244752 6 7 8 9 10 6 C 0.000000 7 C 1.399212 0.000000 8 H 2.157961 3.409014 0.000000 9 H 1.088624 2.160095 2.483799 0.000000 10 H 2.159640 1.089380 4.306911 2.486475 0.000000 11 O 6.459312 6.235409 6.133322 7.510077 7.167621 12 O 4.651057 4.921341 3.822954 5.571638 5.971749 13 S 5.194414 4.995250 5.009286 6.228245 5.933592 14 C 4.285113 3.791385 4.652021 5.373707 4.669320 15 H 4.839877 4.049979 5.552560 5.909525 4.738835 16 H 4.800395 4.387071 4.987357 5.869071 5.263643 17 C 3.811969 4.300331 2.755154 4.689931 5.389614 18 H 4.080115 4.861693 2.460497 4.770730 5.932320 19 H 4.458723 4.846654 3.462106 5.347574 5.917804 11 12 13 14 15 11 O 0.000000 12 O 2.581020 0.000000 13 S 1.461709 1.687753 0.000000 14 C 2.618423 2.728987 1.843882 0.000000 15 H 3.027087 3.674019 2.425232 1.104886 0.000000 16 H 2.683371 3.137747 2.450719 1.110162 1.752184 17 C 3.525718 1.431882 2.711009 2.840978 3.929812 18 H 4.359369 1.994202 3.582345 3.931730 5.007402 19 H 3.416893 2.082634 3.022522 2.922154 4.012990 16 17 18 19 16 H 0.000000 17 C 2.994639 0.000000 18 H 4.092202 1.108787 0.000000 19 H 2.650629 1.106693 1.803775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3867277 0.6968338 0.5727520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704838309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000140 -0.000156 -0.000237 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782293575828E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013310 -0.000045658 -0.000260585 2 6 0.000007364 -0.000037347 -0.000090031 3 1 0.000013666 0.000007104 -0.000029680 4 6 0.000112305 0.000022949 -0.000177549 5 6 0.000018245 0.000012024 0.000247624 6 6 0.000110047 0.000079232 0.000382817 7 6 0.000113314 0.000076321 0.000160740 8 1 -0.000003223 -0.000003217 0.000034715 9 1 -0.000003665 0.000004604 0.000059367 10 1 0.000011046 0.000010674 0.000021562 11 8 0.000280800 0.000407487 0.000792086 12 8 0.000094195 -0.000219821 -0.000510850 13 16 -0.000712726 -0.000004920 0.000202773 14 6 -0.000000207 -0.000196744 -0.000401812 15 1 0.000009252 0.000016548 -0.000061756 16 1 0.000013837 -0.000050325 -0.000057163 17 6 -0.000058160 -0.000069587 -0.000259528 18 1 -0.000004624 -0.000006757 -0.000023156 19 1 -0.000014777 -0.000002566 -0.000029574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792086 RMS 0.000206449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025649609 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 11.84328 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633689 -0.664832 0.303126 2 6 0 0.872704 0.723815 0.254425 3 1 0 1.515926 -2.631919 0.112393 4 6 0 1.690891 -1.558532 0.073531 5 6 0 2.156812 1.203421 -0.026752 6 6 0 3.204594 0.307065 -0.252800 7 6 0 2.970265 -1.071492 -0.202451 8 1 0 2.340242 2.276219 -0.074785 9 1 0 4.202886 0.681862 -0.471934 10 1 0 3.788552 -1.768215 -0.380535 11 8 0 -3.199537 -0.313160 0.315079 12 8 0 -1.336169 1.294566 -0.461368 13 16 0 -1.964045 -0.271146 -0.465377 14 6 0 -0.735943 -1.150932 0.591658 15 1 0 -0.856480 -2.236253 0.422836 16 1 0 -0.994600 -1.004270 1.661479 17 6 0 -0.291093 1.654584 0.449019 18 1 0 -0.070269 2.703147 0.164208 19 1 0 -0.678836 1.636529 1.485387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409909 0.000000 3 H 2.164290 3.419775 0.000000 4 C 1.403242 2.431309 1.088247 0.000000 5 C 2.432919 1.399291 3.891006 2.802771 0.000000 6 C 2.804138 2.422533 3.409192 2.424509 1.397283 7 C 2.424988 2.798504 2.156192 1.396486 2.422355 8 H 3.421245 2.161481 4.980396 3.892168 1.089426 9 H 3.892746 3.408734 4.306081 3.409841 2.157923 10 H 3.411452 3.887873 2.480684 2.156461 3.408571 11 O 3.849343 4.202636 5.258642 5.052285 5.577396 12 O 2.881672 2.391075 4.886812 4.193970 3.521096 13 S 2.737482 3.091150 4.244675 3.912332 4.398659 14 C 1.481700 2.493221 2.737505 2.514780 3.780667 15 H 2.168940 3.432266 2.425126 2.659026 4.594934 16 H 2.147479 2.907388 3.369221 3.168698 4.201836 17 C 2.501239 1.502870 4.663983 3.793859 2.534195 18 H 3.443564 2.194331 5.566114 4.612138 2.691752 19 H 2.901160 2.180732 4.992168 4.221062 3.242691 6 7 8 9 10 6 C 0.000000 7 C 1.399237 0.000000 8 H 2.157860 3.408870 0.000000 9 H 1.088614 2.160144 2.483777 0.000000 10 H 2.159655 1.089372 4.306800 2.486544 0.000000 11 O 6.459107 6.237737 6.127481 7.510348 7.171782 12 O 4.651579 4.920431 3.824799 5.572850 5.970756 13 S 5.205223 5.005707 5.016823 6.240137 5.944811 14 C 4.285638 3.791161 4.653216 5.374234 4.668753 15 H 4.839140 4.048658 5.552392 5.908739 4.737171 16 H 4.797634 4.381656 4.989729 5.865864 5.256613 17 C 3.811585 4.300274 2.754037 4.689370 5.389546 18 H 4.079194 4.860779 2.459663 4.769709 5.931300 19 H 4.457555 4.847485 3.458059 5.345438 5.918742 11 12 13 14 15 11 O 0.000000 12 O 2.580657 0.000000 13 S 1.461957 1.686919 0.000000 14 C 2.616802 2.729394 1.843795 0.000000 15 H 3.033120 3.671322 2.424308 1.104967 0.000000 16 H 2.674355 3.147665 2.449655 1.110373 1.752453 17 C 3.514115 1.431992 2.709857 2.844144 3.931788 18 H 4.348930 1.994480 3.581785 3.934432 5.008262 19 H 3.394826 2.082999 3.016035 2.927790 4.019828 16 17 18 19 16 H 0.000000 17 C 3.005742 0.000000 18 H 4.103797 1.108767 0.000000 19 H 2.665434 1.106675 1.803758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914750 0.6959346 0.5721078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0650495546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000134 -0.000156 -0.000245 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783334347634E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011037 -0.000041716 -0.000240007 2 6 0.000006314 -0.000034173 -0.000084262 3 1 0.000012948 0.000007229 -0.000027404 4 6 0.000104131 0.000022511 -0.000163646 5 6 0.000010871 0.000008878 0.000229512 6 6 0.000095816 0.000071090 0.000354383 7 6 0.000099298 0.000070322 0.000148807 8 1 -0.000003813 -0.000003680 0.000032192 9 1 -0.000005349 0.000003451 0.000055085 10 1 0.000009518 0.000009857 0.000019906 11 8 0.000286514 0.000378934 0.000719371 12 8 0.000080284 -0.000205120 -0.000467217 13 16 -0.000655013 -0.000003799 0.000202781 14 6 -0.000002841 -0.000183832 -0.000372645 15 1 0.000008618 0.000018845 -0.000057261 16 1 0.000013413 -0.000047238 -0.000056527 17 6 -0.000054103 -0.000063388 -0.000243177 18 1 -0.000004269 -0.000006380 -0.000022150 19 1 -0.000013374 -0.000001791 -0.000027742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719371 RMS 0.000190612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028170638 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.11270 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633915 -0.666328 0.295370 2 6 0 0.872075 0.722549 0.251862 3 1 0 1.519169 -2.631903 0.102394 4 6 0 1.693419 -1.558225 0.068471 5 6 0 2.157669 1.204107 -0.019530 6 6 0 3.207768 0.309563 -0.241457 7 6 0 2.974091 -1.069357 -0.197805 8 1 0 2.340396 2.277226 -0.062899 9 1 0 4.207243 0.685920 -0.452321 10 1 0 3.793982 -1.764841 -0.373289 11 8 0 -3.195517 -0.304175 0.334134 12 8 0 -1.334063 1.290066 -0.472661 13 16 0 -1.970800 -0.271184 -0.464005 14 6 0 -0.735274 -1.156631 0.579397 15 1 0 -0.853695 -2.240567 0.399992 16 1 0 -0.991882 -1.021153 1.651402 17 6 0 -0.292898 1.652819 0.441285 18 1 0 -0.071734 2.701050 0.155586 19 1 0 -0.684319 1.636160 1.476280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409820 0.000000 3 H 2.164347 3.419564 0.000000 4 C 1.403393 2.431084 1.088254 0.000000 5 C 2.433005 1.399394 3.890697 2.802455 0.000000 6 C 2.804508 2.422681 3.409079 2.424447 1.397201 7 C 2.425299 2.798499 2.156030 1.396430 2.422182 8 H 3.421248 2.161494 4.980088 3.891853 1.089428 9 H 3.893107 3.408894 4.305972 3.409798 2.157911 10 H 3.411724 3.887861 2.480493 2.156434 3.408419 11 O 3.846714 4.195979 5.263106 5.054197 5.572844 12 O 2.879286 2.390409 4.884001 4.191806 3.522060 13 S 2.741775 3.095466 4.251316 3.920014 4.406620 14 C 1.481806 2.494428 2.736143 2.514135 3.781656 15 H 2.168446 3.432242 2.423261 2.657684 4.594572 16 H 2.146611 2.910936 3.361446 3.163062 4.202793 17 C 2.501742 1.502813 4.664470 3.794108 2.533569 18 H 3.443358 2.194200 5.565446 4.611376 2.691049 19 H 2.904091 2.180883 4.995927 4.223703 3.240527 6 7 8 9 10 6 C 0.000000 7 C 1.399261 0.000000 8 H 2.157757 3.408722 0.000000 9 H 1.088603 2.160194 2.483752 0.000000 10 H 2.159671 1.089364 4.306688 2.486616 0.000000 11 O 6.458331 6.239593 6.121078 7.509970 7.175450 12 O 4.652212 4.919615 3.826753 5.574179 5.969856 13 S 5.215780 5.015964 5.024110 6.251752 5.955834 14 C 4.286153 3.790917 4.654424 5.374747 4.668157 15 H 4.838399 4.047349 5.552201 5.907948 4.735523 16 H 4.794871 4.376166 4.992214 5.862648 5.249471 17 C 3.811186 4.300220 2.752875 4.688784 5.389482 18 H 4.078234 4.859826 2.458807 4.768642 5.930233 19 H 4.456324 4.848334 3.453829 5.343205 5.919704 11 12 13 14 15 11 O 0.000000 12 O 2.580220 0.000000 13 S 1.462206 1.686123 0.000000 14 C 2.615268 2.729780 1.843699 0.000000 15 H 3.039421 3.668467 2.423404 1.105046 0.000000 16 H 2.665568 3.157604 2.448608 1.110584 1.752739 17 C 3.502357 1.432100 2.708633 2.847416 3.933784 18 H 4.338349 1.994754 3.581134 3.937208 5.009070 19 H 3.372760 2.083343 3.009602 2.933714 4.026922 16 17 18 19 16 H 0.000000 17 C 3.017132 0.000000 18 H 4.115693 1.108750 0.000000 19 H 2.680779 1.106663 1.803741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3959375 0.6950899 0.5715122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613569377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784291731771E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009052 -0.000037952 -0.000219930 2 6 0.000005801 -0.000031044 -0.000079105 3 1 0.000012254 0.000007292 -0.000025030 4 6 0.000096495 0.000022003 -0.000149232 5 6 0.000004345 0.000005726 0.000210471 6 6 0.000082629 0.000063193 0.000325914 7 6 0.000086198 0.000064119 0.000137895 8 1 -0.000004313 -0.000004083 0.000029519 9 1 -0.000006920 0.000002340 0.000050808 10 1 0.000008046 0.000009045 0.000018445 11 8 0.000289115 0.000348727 0.000647485 12 8 0.000066403 -0.000189382 -0.000423303 13 16 -0.000599362 -0.000001878 0.000201882 14 6 -0.000005395 -0.000170905 -0.000343925 15 1 0.000008003 0.000021300 -0.000052748 16 1 0.000013025 -0.000044120 -0.000056085 17 6 -0.000049564 -0.000057283 -0.000226240 18 1 -0.000003886 -0.000006003 -0.000021028 19 1 -0.000011925 -0.000001095 -0.000025793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647485 RMS 0.000174929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031201206 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.38211 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634109 -0.667820 0.287598 2 6 0 0.871369 0.721272 0.249235 3 1 0 1.522423 -2.631865 0.092468 4 6 0 1.695916 -1.557914 0.063457 5 6 0 2.158392 1.204751 -0.012329 6 6 0 3.210789 0.312011 -0.230082 7 6 0 2.977821 -1.067247 -0.193100 8 1 0 2.340382 2.278175 -0.051048 9 1 0 4.211386 0.689906 -0.432654 10 1 0 3.799307 -1.761495 -0.365952 11 8 0 -3.191089 -0.295162 0.353104 12 8 0 -1.332123 1.285576 -0.483820 13 16 0 -1.977459 -0.271196 -0.462556 14 6 0 -0.734622 -1.162377 0.567002 15 1 0 -0.850915 -2.244775 0.376768 16 1 0 -0.989156 -1.038333 1.641101 17 6 0 -0.294713 1.651109 0.433444 18 1 0 -0.073175 2.698954 0.146677 19 1 0 -0.689681 1.636026 1.467107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409731 0.000000 3 H 2.164405 3.419353 0.000000 4 C 1.403546 2.430860 1.088261 0.000000 5 C 2.433088 1.399498 3.890381 2.802132 0.000000 6 C 2.804878 2.422834 3.408963 2.424382 1.397118 7 C 2.425613 2.798500 2.155867 1.396373 2.422007 8 H 3.421248 2.161508 4.979774 3.891533 1.089431 9 H 3.893468 3.409057 4.305861 3.409752 2.157898 10 H 3.411998 3.887854 2.480302 2.156407 3.408265 11 O 3.843866 4.188972 5.267381 5.055814 5.567784 12 O 2.876962 2.389808 4.881279 4.189746 3.523142 13 S 2.745967 3.099591 4.257932 3.927597 4.414339 14 C 1.481917 2.495660 2.734745 2.513469 3.782651 15 H 2.167956 3.432195 2.421445 2.656367 4.594187 16 H 2.145749 2.914628 3.353451 3.157299 4.203845 17 C 2.502282 1.502756 4.664988 3.794381 2.532918 18 H 3.443150 2.194062 5.564756 4.610590 2.690319 19 H 2.907124 2.181024 4.999793 4.226412 3.238248 6 7 8 9 10 6 C 0.000000 7 C 1.399284 0.000000 8 H 2.157652 3.408571 0.000000 9 H 1.088593 2.160244 2.483723 0.000000 10 H 2.159686 1.089357 4.306572 2.486689 0.000000 11 O 6.456996 6.240986 6.114128 7.508955 7.178636 12 O 4.652984 4.918934 3.828816 5.575655 5.969096 13 S 5.226098 5.026043 5.031142 6.263100 5.966687 14 C 4.286658 3.790652 4.655646 5.375245 4.667533 15 H 4.837650 4.046053 5.551980 5.907149 4.733895 16 H 4.792107 4.370588 4.994839 5.859429 5.242195 17 C 3.810773 4.300174 2.751666 4.688173 5.389425 18 H 4.077237 4.858837 2.457928 4.767533 5.929125 19 H 4.455012 4.849180 3.449411 5.340852 5.920665 11 12 13 14 15 11 O 0.000000 12 O 2.579715 0.000000 13 S 1.462454 1.685364 0.000000 14 C 2.613817 2.730148 1.843594 0.000000 15 H 3.045976 3.665454 2.422516 1.105124 0.000000 16 H 2.657018 3.167565 2.447574 1.110794 1.753041 17 C 3.490475 1.432203 2.707344 2.850800 3.935796 18 H 4.327670 1.995022 3.580399 3.940059 5.009818 19 H 3.350750 2.083665 3.003243 2.939944 4.034285 16 17 18 19 16 H 0.000000 17 C 3.028826 0.000000 18 H 4.127910 1.108735 0.000000 19 H 2.696694 1.106656 1.803727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4001106 0.6942967 0.5709614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591384493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785166188568E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.35D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 0.000007306 -0.000034364 -0.000200181 2 6 0.000005779 -0.000027911 -0.000074234 3 1 0.000011571 0.000007305 -0.000022607 4 6 0.000089244 0.000021447 -0.000134529 5 6 -0.000001353 0.000002655 0.000190865 6 6 0.000070420 0.000055566 0.000297441 7 6 0.000073863 0.000057801 0.000127625 8 1 -0.000004721 -0.000004427 0.000026770 9 1 -0.000008387 0.000001277 0.000046533 10 1 0.000006612 0.000008244 0.000017102 11 8 0.000288727 0.000317329 0.000576631 12 8 0.000052987 -0.000172915 -0.000379676 13 16 -0.000545616 0.000000391 0.000200035 14 6 -0.000007837 -0.000157925 -0.000315432 15 1 0.000007399 0.000023918 -0.000048164 16 1 0.000012668 -0.000040953 -0.000055827 17 6 -0.000044711 -0.000051316 -0.000208796 18 1 -0.000003489 -0.000005634 -0.000019786 19 1 -0.000010463 -0.000000488 -0.000023767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576631 RMS 0.000159449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034886058 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.65153 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634273 -0.669310 0.279802 2 6 0 0.870588 0.719984 0.246526 3 1 0 1.525693 -2.631808 0.082654 4 6 0 1.698388 -1.557601 0.058509 5 6 0 2.158983 1.205349 -0.005171 6 6 0 3.213661 0.314406 -0.218674 7 6 0 2.981464 -1.065166 -0.188309 8 1 0 2.340201 2.279064 -0.039276 9 1 0 4.215320 0.693813 -0.412940 10 1 0 3.804539 -1.758185 -0.358473 11 8 0 -3.186257 -0.286150 0.371988 12 8 0 -1.330364 1.281117 -0.494824 13 16 0 -1.984028 -0.271173 -0.461031 14 6 0 -0.733987 -1.168170 0.554450 15 1 0 -0.848140 -2.248865 0.353117 16 1 0 -0.986420 -1.055837 1.630547 17 6 0 -0.296528 1.649459 0.425497 18 1 0 -0.074580 2.696861 0.137482 19 1 0 -0.694893 1.636130 1.457879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409642 0.000000 3 H 2.164462 3.419142 0.000000 4 C 1.403699 2.430637 1.088268 0.000000 5 C 2.433166 1.399604 3.890057 2.801802 0.000000 6 C 2.805248 2.422992 3.408843 2.424313 1.397036 7 C 2.425930 2.798507 2.155704 1.396315 2.421829 8 H 3.421243 2.161521 4.979453 3.891205 1.089434 9 H 3.893828 3.409225 4.305748 3.409703 2.157885 10 H 3.412276 3.887854 2.480110 2.156381 3.408109 11 O 3.840802 4.181631 5.271461 5.057135 5.562230 12 O 2.874719 2.389281 4.878681 4.187820 3.524350 13 S 2.750064 3.103525 4.264544 3.935099 4.421817 14 C 1.482035 2.496919 2.733310 2.512779 3.783654 15 H 2.167468 3.432121 2.419686 2.655079 4.593773 16 H 2.144892 2.918482 3.345201 3.151391 4.205008 17 C 2.502859 1.502702 4.665541 3.794680 2.532240 18 H 3.442940 2.193918 5.564045 4.609783 2.689566 19 H 2.910258 2.181154 5.003753 4.229178 3.235845 6 7 8 9 10 6 C 0.000000 7 C 1.399306 0.000000 8 H 2.157544 3.408417 0.000000 9 H 1.088582 2.160293 2.483691 0.000000 10 H 2.159702 1.089349 4.306454 2.486765 0.000000 11 O 6.455114 6.241922 6.106651 7.507315 7.181343 12 O 4.653918 4.918421 3.830988 5.577298 5.968515 13 S 5.236183 5.035963 5.037910 6.274188 5.977393 14 C 4.287152 3.790366 4.656883 5.375729 4.666879 15 H 4.836892 4.044769 5.551723 5.906338 4.732287 16 H 4.789349 4.364909 4.997627 5.856212 5.234766 17 C 3.810347 4.300137 2.750410 4.687538 5.389377 18 H 4.076208 4.857818 2.457024 4.766384 5.927982 19 H 4.453603 4.850004 3.444798 5.338363 5.921604 11 12 13 14 15 11 O 0.000000 12 O 2.579151 0.000000 13 S 1.462702 1.684643 0.000000 14 C 2.612447 2.730503 1.843478 0.000000 15 H 3.052769 3.662283 2.421641 1.105200 0.000000 16 H 2.648712 3.177554 2.446552 1.111002 1.753358 17 C 3.478502 1.432301 2.705996 2.854300 3.937822 18 H 4.316929 1.995279 3.579586 3.942987 5.010499 19 H 3.328845 2.083964 2.996980 2.946491 4.041926 16 17 18 19 16 H 0.000000 17 C 3.040842 0.000000 18 H 4.140464 1.108722 0.000000 19 H 2.713206 1.106655 1.803715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039888 0.6935529 0.5704523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581704718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785958387917E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.54D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005749 -0.000030925 -0.000180674 2 6 0.000006214 -0.000024771 -0.000069432 3 1 0.000010888 0.000007264 -0.000020174 4 6 0.000082273 0.000020868 -0.000119784 5 6 -0.000006240 -0.000000261 0.000171052 6 6 0.000059115 0.000048263 0.000269007 7 6 0.000062190 0.000051446 0.000117696 8 1 -0.000005037 -0.000004710 0.000023992 9 1 -0.000009744 0.000000269 0.000042259 10 1 0.000005211 0.000007458 0.000015828 11 8 0.000285441 0.000285190 0.000507006 12 8 0.000040380 -0.000156080 -0.000336840 13 16 -0.000493616 0.000002705 0.000197244 14 6 -0.000010178 -0.000144907 -0.000286958 15 1 0.000006812 0.000026682 -0.000043480 16 1 0.000012335 -0.000037716 -0.000055722 17 6 -0.000039682 -0.000045531 -0.000190897 18 1 -0.000003090 -0.000005274 -0.000018429 19 1 -0.000009022 0.000000031 -0.000021694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507006 RMS 0.000144223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039407359 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 12.92094 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634409 -0.670795 0.271977 2 6 0 0.869736 0.718686 0.243722 3 1 0 1.528983 -2.631735 0.072986 4 6 0 1.700838 -1.557288 0.053646 5 6 0 2.159444 1.205899 0.001921 6 6 0 3.216386 0.316742 -0.207239 7 6 0 2.985025 -1.063121 -0.183410 8 1 0 2.339855 2.279889 -0.027619 9 1 0 4.219049 0.697634 -0.393186 10 1 0 3.809683 -1.754918 -0.350805 11 8 0 -3.181025 -0.277167 0.390782 12 8 0 -1.328800 1.276705 -0.505655 13 16 0 -1.990510 -0.271105 -0.459428 14 6 0 -0.733367 -1.174008 0.541720 15 1 0 -0.845370 -2.252822 0.329000 16 1 0 -0.983674 -1.073685 1.619713 17 6 0 -0.298335 1.647871 0.417448 18 1 0 -0.075939 2.694774 0.128007 19 1 0 -0.699931 1.636474 1.448607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409551 0.000000 3 H 2.164520 3.418929 0.000000 4 C 1.403855 2.430415 1.088276 0.000000 5 C 2.433237 1.399711 3.889726 2.801463 0.000000 6 C 2.805616 2.423158 3.408720 2.424239 1.396952 7 C 2.426250 2.798522 2.155539 1.396256 2.421648 8 H 3.421233 2.161534 4.979125 3.890870 1.089438 9 H 3.894186 3.409398 4.305633 3.409651 2.157873 10 H 3.412557 3.887861 2.479919 2.156355 3.407952 11 O 3.837525 4.173969 5.275335 5.058157 5.556196 12 O 2.872570 2.388831 4.876234 4.186053 3.525691 13 S 2.754071 3.107268 4.271167 3.942532 4.429053 14 C 1.482159 2.498206 2.731832 2.512065 3.784666 15 H 2.166981 3.432014 2.417989 2.653820 4.593326 16 H 2.144040 2.922512 3.336665 3.145321 4.206299 17 C 2.503475 1.502649 4.666130 3.795008 2.531537 18 H 3.442729 2.193768 5.563318 4.608958 2.688789 19 H 2.913488 2.181269 5.007794 4.231988 3.233314 6 7 8 9 10 6 C 0.000000 7 C 1.399327 0.000000 8 H 2.157433 3.408259 0.000000 9 H 1.088572 2.160343 2.483654 0.000000 10 H 2.159719 1.089342 4.306334 2.486843 0.000000 11 O 6.452691 6.242402 6.098664 7.505061 7.183571 12 O 4.655030 4.918101 3.833266 5.579122 5.968143 13 S 5.246040 5.045733 5.044412 6.285019 5.987966 14 C 4.287636 3.790059 4.658137 5.376199 4.666193 15 H 4.836122 4.043498 5.551423 5.905513 4.730704 16 H 4.786601 4.359121 5.000601 5.853005 5.227169 17 C 3.809908 4.300111 2.749104 4.686878 5.389341 18 H 4.075148 4.856774 2.456096 4.765200 5.926810 19 H 4.452084 4.850792 3.439989 5.335727 5.922502 11 12 13 14 15 11 O 0.000000 12 O 2.578537 0.000000 13 S 1.462949 1.683958 0.000000 14 C 2.611156 2.730848 1.843351 0.000000 15 H 3.059790 3.658950 2.420778 1.105276 0.000000 16 H 2.640655 3.187575 2.445543 1.111210 1.753691 17 C 3.466466 1.432391 2.704596 2.857919 3.939858 18 H 4.306164 1.995522 3.578702 3.945992 5.011101 19 H 3.307090 2.084239 2.990828 2.953366 4.049851 16 17 18 19 16 H 0.000000 17 C 3.053195 0.000000 18 H 4.153367 1.108712 0.000000 19 H 2.730339 1.106661 1.803705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075658 0.6928567 0.5699824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582689545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786669230375E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.28D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004357 -0.000027639 -0.000161354 2 6 0.000007058 -0.000021609 -0.000064508 3 1 0.000010197 0.000007180 -0.000017760 4 6 0.000075505 0.000020278 -0.000105206 5 6 -0.000010345 -0.000002977 0.000151330 6 6 0.000048673 0.000041330 0.000240696 7 6 0.000051104 0.000045128 0.000107847 8 1 -0.000005262 -0.000004935 0.000021224 9 1 -0.000010987 -0.000000678 0.000038000 10 1 0.000003838 0.000006692 0.000014579 11 8 0.000279422 0.000252754 0.000438777 12 8 0.000028842 -0.000139187 -0.000295195 13 16 -0.000443313 0.000004791 0.000193565 14 6 -0.000012430 -0.000131876 -0.000258385 15 1 0.000006242 0.000029580 -0.000038664 16 1 0.000012024 -0.000034393 -0.000055753 17 6 -0.000034591 -0.000039968 -0.000172628 18 1 -0.000002702 -0.000004930 -0.000016962 19 1 -0.000007630 0.000000457 -0.000019602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443313 RMS 0.000129313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.045040591 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.19035 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634518 -0.672275 0.264118 2 6 0 0.868815 0.717378 0.240813 3 1 0 1.532293 -2.631648 0.063493 4 6 0 1.703268 -1.556977 0.048884 5 6 0 2.159778 1.206400 0.008931 6 6 0 3.218968 0.319015 -0.195780 7 6 0 2.988505 -1.061115 -0.178383 8 1 0 2.339346 2.280650 -0.016109 9 1 0 4.222572 0.701366 -0.373402 10 1 0 3.814744 -1.751701 -0.342914 11 8 0 -3.175396 -0.268241 0.409487 12 8 0 -1.327439 1.272358 -0.516300 13 16 0 -1.996908 -0.270987 -0.457748 14 6 0 -0.732763 -1.179889 0.528795 15 1 0 -0.842605 -2.256631 0.304381 16 1 0 -0.980921 -1.091894 1.608572 17 6 0 -0.300127 1.646351 0.409301 18 1 0 -0.077241 2.692698 0.118256 19 1 0 -0.704776 1.637060 1.439300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409459 0.000000 3 H 2.164577 3.418717 0.000000 4 C 1.404012 2.430194 1.088284 0.000000 5 C 2.433302 1.399821 3.889386 2.801116 0.000000 6 C 2.805983 2.423329 3.408593 2.424160 1.396868 7 C 2.426573 2.798544 2.155373 1.396196 2.421466 8 H 3.421217 2.161548 4.978789 3.890527 1.089442 9 H 3.894542 3.409576 4.305515 3.409595 2.157859 10 H 3.412841 3.887877 2.479728 2.156328 3.407794 11 O 3.834034 4.165997 5.278991 5.058877 5.549693 12 O 2.870527 2.388462 4.873961 4.184466 3.527167 13 S 2.757993 3.110823 4.277812 3.949905 4.436046 14 C 1.482289 2.499521 2.730310 2.511326 3.785687 15 H 2.166494 3.431869 2.416362 2.652595 4.592840 16 H 2.143194 2.926731 3.327816 3.139076 4.207731 17 C 2.504129 1.502599 4.666757 3.795366 2.530808 18 H 3.442516 2.193611 5.562577 4.608119 2.687990 19 H 2.916811 2.181370 5.011905 4.234832 3.230649 6 7 8 9 10 6 C 0.000000 7 C 1.399348 0.000000 8 H 2.157319 3.408098 0.000000 9 H 1.088561 2.160392 2.483614 0.000000 10 H 2.159736 1.089334 4.306211 2.486924 0.000000 11 O 6.449737 6.242429 6.090185 7.502199 7.185319 12 O 4.656330 4.917993 3.835643 5.581136 5.968001 13 S 5.255672 5.055362 5.050643 6.295595 5.998416 14 C 4.288111 3.789728 4.659410 5.376656 4.665475 15 H 4.835337 4.042242 5.551075 5.904672 4.729148 16 H 4.783870 4.353217 5.003780 5.849816 5.219391 17 C 3.809458 4.300098 2.747749 4.686196 5.389317 18 H 4.074062 4.855708 2.455144 4.763982 5.925614 19 H 4.450448 4.851533 3.434982 5.332933 5.923347 11 12 13 14 15 11 O 0.000000 12 O 2.577881 0.000000 13 S 1.463194 1.683309 0.000000 14 C 2.609941 2.731186 1.843213 0.000000 15 H 3.067027 3.655454 2.419926 1.105351 0.000000 16 H 2.632856 3.197631 2.444545 1.111416 1.754040 17 C 3.454393 1.432473 2.703151 2.861657 3.941897 18 H 4.295409 1.995751 3.577754 3.949073 5.011614 19 H 3.285522 2.084488 2.984802 2.960574 4.058062 16 17 18 19 16 H 0.000000 17 C 3.065895 0.000000 18 H 4.166631 1.108705 0.000000 19 H 2.748108 1.106673 1.803699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4108350 0.6922070 0.5695500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592872642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787299856507E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003096 -0.000024486 -0.000142193 2 6 0.000008245 -0.000018450 -0.000059326 3 1 0.000009498 0.000007057 -0.000015404 4 6 0.000068914 0.000019691 -0.000090984 5 6 -0.000013680 -0.000005460 0.000131942 6 6 0.000039058 0.000034821 0.000212611 7 6 0.000040547 0.000038907 0.000097891 8 1 -0.000005401 -0.000005104 0.000018502 9 1 -0.000012112 -0.000001559 0.000033770 10 1 0.000002492 0.000005952 0.000013319 11 8 0.000270813 0.000220438 0.000372132 12 8 0.000018550 -0.000122505 -0.000255061 13 16 -0.000394685 0.000006434 0.000189025 14 6 -0.000014589 -0.000118876 -0.000229625 15 1 0.000005688 0.000032598 -0.000033697 16 1 0.000011732 -0.000030970 -0.000055903 17 6 -0.000029527 -0.000034673 -0.000154082 18 1 -0.000002334 -0.000004604 -0.000015396 19 1 -0.000006306 0.000000791 -0.000017520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394685 RMS 0.000114791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052177040 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.45977 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634600 -0.673747 0.256226 2 6 0 0.867827 0.716063 0.237792 3 1 0 1.535623 -2.631550 0.054204 4 6 0 1.705678 -1.556671 0.044239 5 6 0 2.159988 1.206850 0.015844 6 6 0 3.221406 0.321223 -0.184304 7 6 0 2.991905 -1.059153 -0.173217 8 1 0 2.338678 2.281346 -0.004771 9 1 0 4.225892 0.705003 -0.353601 10 1 0 3.819720 -1.748541 -0.334773 11 8 0 -3.169373 -0.259396 0.428098 12 8 0 -1.326287 1.268088 -0.526750 13 16 0 -2.003222 -0.270813 -0.455990 14 6 0 -0.732174 -1.185807 0.515660 15 1 0 -0.839844 -2.260273 0.279235 16 1 0 -0.978161 -1.110477 1.597101 17 6 0 -0.301899 1.644901 0.401059 18 1 0 -0.078481 2.690634 0.108236 19 1 0 -0.709415 1.637890 1.429967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409364 0.000000 3 H 2.164635 3.418503 0.000000 4 C 1.404172 2.429975 1.088293 0.000000 5 C 2.433360 1.399933 3.889038 2.800760 0.000000 6 C 2.806349 2.423509 3.408462 2.424077 1.396783 7 C 2.426900 2.798576 2.155205 1.396135 2.421281 8 H 3.421195 2.161562 4.978445 3.890175 1.089447 9 H 3.894896 3.409760 4.305396 3.409534 2.157845 10 H 3.413129 3.887901 2.479538 2.156302 3.407635 11 O 3.830332 4.157731 5.282414 5.059288 5.542736 12 O 2.868598 2.388178 4.871880 4.183073 3.528778 13 S 2.761832 3.114191 4.284484 3.957222 4.442796 14 C 1.482425 2.500865 2.728739 2.510558 3.786718 15 H 2.166006 3.431681 2.414815 2.651408 4.592310 16 H 2.142354 2.931150 3.318630 3.132645 4.209318 17 C 2.504823 1.502550 4.667422 3.795755 2.530053 18 H 3.442303 2.193448 5.561824 4.607268 2.687172 19 H 2.920224 2.181453 5.016077 4.237704 3.227850 6 7 8 9 10 6 C 0.000000 7 C 1.399368 0.000000 8 H 2.157202 3.407934 0.000000 9 H 1.088550 2.160442 2.483568 0.000000 10 H 2.159755 1.089327 4.306085 2.487008 0.000000 11 O 6.446256 6.241998 6.081232 7.498737 7.186581 12 O 4.657825 4.918111 3.838115 5.583344 5.968106 13 S 5.265079 5.064854 5.056601 6.305915 6.008747 14 C 4.288576 3.789375 4.660701 5.377100 4.664724 15 H 4.834536 4.041003 5.550673 5.903814 4.727623 16 H 4.781164 4.347193 5.007183 5.846655 5.211423 17 C 3.808996 4.300099 2.746345 4.685490 5.389308 18 H 4.072952 4.854626 2.454169 4.762735 5.924399 19 H 4.448689 4.852217 3.429779 5.329976 5.924127 11 12 13 14 15 11 O 0.000000 12 O 2.577190 0.000000 13 S 1.463438 1.682696 0.000000 14 C 2.608801 2.731518 1.843063 0.000000 15 H 3.074471 3.651790 2.419081 1.105426 0.000000 16 H 2.625322 3.207726 2.443557 1.111620 1.754404 17 C 3.442308 1.432546 2.701665 2.865516 3.943933 18 H 4.284694 1.995962 3.576752 3.952228 5.012025 19 H 3.264174 2.084712 2.978913 2.968120 4.066555 16 17 18 19 16 H 0.000000 17 C 3.078953 0.000000 18 H 4.180261 1.108701 0.000000 19 H 2.766528 1.106693 1.803696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137899 0.6916029 0.5691536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611125962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787851649162E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001949 -0.000021487 -0.000123211 2 6 0.000009731 -0.000015291 -0.000053811 3 1 0.000008788 0.000006902 -0.000013130 4 6 0.000062460 0.000019117 -0.000077280 5 6 -0.000016292 -0.000007684 0.000113104 6 6 0.000030255 0.000028748 0.000184864 7 6 0.000030517 0.000032854 0.000087688 8 1 -0.000005455 -0.000005220 0.000015858 9 1 -0.000013117 -0.000002369 0.000029589 10 1 0.000001179 0.000005244 0.000012024 11 8 0.000259784 0.000188624 0.000307254 12 8 0.000009630 -0.000106265 -0.000216677 13 16 -0.000347759 0.000007474 0.000183667 14 6 -0.000016649 -0.000105965 -0.000200639 15 1 0.000005154 0.000035716 -0.000028565 16 1 0.000011459 -0.000027441 -0.000056155 17 6 -0.000024575 -0.000029684 -0.000135367 18 1 -0.000001995 -0.000004303 -0.000013745 19 1 -0.000005064 0.000001031 -0.000015470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347759 RMS 0.000100735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.061402450 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.72918 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634657 -0.675210 0.248301 2 6 0 0.866777 0.714742 0.234655 3 1 0 1.538969 -2.631442 0.045141 4 6 0 1.708067 -1.556370 0.039723 5 6 0 2.160076 1.207251 0.022647 6 6 0 3.223701 0.323363 -0.172817 7 6 0 2.995224 -1.057239 -0.167899 8 1 0 2.337857 2.281978 0.006372 9 1 0 4.229007 0.708542 -0.333797 10 1 0 3.824610 -1.745444 -0.326362 11 8 0 -3.162960 -0.250653 0.446612 12 8 0 -1.325346 1.263907 -0.536998 13 16 0 -2.009454 -0.270581 -0.454154 14 6 0 -0.731602 -1.191759 0.502306 15 1 0 -0.837088 -2.263729 0.253538 16 1 0 -0.975399 -1.129441 1.585277 17 6 0 -0.303647 1.643526 0.392728 18 1 0 -0.079651 2.688586 0.097954 19 1 0 -0.713838 1.638966 1.420614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409267 0.000000 3 H 2.164693 3.418290 0.000000 4 C 1.404335 2.429757 1.088302 0.000000 5 C 2.433410 1.400048 3.888681 2.800394 0.000000 6 C 2.806713 2.423695 3.408328 2.423988 1.396697 7 C 2.427230 2.798617 2.155036 1.396071 2.421094 8 H 3.421166 2.161577 4.978094 3.889815 1.089453 9 H 3.895248 3.409950 4.305274 3.409470 2.157831 10 H 3.413421 3.887934 2.479348 2.156276 3.407475 11 O 3.826418 4.149181 5.285591 5.059383 5.535337 12 O 2.866789 2.387977 4.870003 4.181885 3.530521 13 S 2.765590 3.117375 4.291184 3.964483 4.449304 14 C 1.482567 2.502239 2.727119 2.509763 3.787760 15 H 2.165515 3.431443 2.413356 2.650261 4.591732 16 H 2.141521 2.935780 3.309089 3.126019 4.211074 17 C 2.505556 1.502505 4.668126 3.796175 2.529274 18 H 3.442087 2.193280 5.561063 4.606407 2.686337 19 H 2.923724 2.181521 5.020303 4.240596 3.224914 6 7 8 9 10 6 C 0.000000 7 C 1.399388 0.000000 8 H 2.157082 3.407767 0.000000 9 H 1.088539 2.160492 2.483518 0.000000 10 H 2.159775 1.089320 4.305958 2.487094 0.000000 11 O 6.442253 6.241109 6.071822 7.494683 7.187352 12 O 4.659515 4.918463 3.840673 5.585745 5.968468 13 S 5.274261 5.074207 5.062287 6.315976 6.018958 14 C 4.289033 3.788998 4.662014 5.377532 4.663939 15 H 4.833718 4.039783 5.550208 5.902938 4.726133 16 H 4.778490 4.341047 5.010826 5.843532 5.203260 17 C 3.808524 4.300115 2.744892 4.684761 5.389315 18 H 4.071822 4.853529 2.453174 4.761462 5.923169 19 H 4.446802 4.852838 3.424381 5.326853 5.924835 11 12 13 14 15 11 O 0.000000 12 O 2.576472 0.000000 13 S 1.463678 1.682118 0.000000 14 C 2.607735 2.731845 1.842902 0.000000 15 H 3.082115 3.647953 2.418245 1.105501 0.000000 16 H 2.618063 3.217862 2.442579 1.111822 1.754784 17 C 3.430232 1.432610 2.700147 2.869494 3.945957 18 H 4.274048 1.996154 3.575701 3.955454 5.012319 19 H 3.243075 2.084911 2.973170 2.976005 4.075326 16 17 18 19 16 H 0.000000 17 C 3.092374 0.000000 18 H 4.194261 1.108700 0.000000 19 H 2.785607 1.106719 1.803698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4164245 0.6910443 0.5687924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636627721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788326230100E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000903 -0.000018659 -0.000104451 2 6 0.000011466 -0.000012149 -0.000047931 3 1 0.000008069 0.000006722 -0.000010962 4 6 0.000056135 0.000018563 -0.000064233 5 6 -0.000018224 -0.000009634 0.000094990 6 6 0.000022251 0.000023125 0.000157574 7 6 0.000021021 0.000027039 0.000077163 8 1 -0.000005432 -0.000005288 0.000013319 9 1 -0.000013999 -0.000003108 0.000025474 10 1 -0.000000098 0.000004573 0.000010681 11 8 0.000246514 0.000157648 0.000244325 12 8 0.000002144 -0.000090658 -0.000180221 13 16 -0.000302587 0.000007813 0.000177540 14 6 -0.000018605 -0.000093210 -0.000171432 15 1 0.000004640 0.000038911 -0.000023262 16 1 0.000011204 -0.000023801 -0.000056490 17 6 -0.000019800 -0.000025036 -0.000116594 18 1 -0.000001688 -0.000004030 -0.000012019 19 1 -0.000003915 0.000001178 -0.000013470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302587 RMS 0.000087245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073626834 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 13.99860 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634688 -0.676660 0.240347 2 6 0 0.865667 0.713418 0.231403 3 1 0 1.542325 -2.631326 0.036325 4 6 0 1.710431 -1.556076 0.035347 5 6 0 2.160046 1.207602 0.029334 6 6 0 3.225852 0.325432 -0.161326 7 6 0 2.998459 -1.055377 -0.162425 8 1 0 2.336886 2.282546 0.017306 9 1 0 4.231916 0.711978 -0.314004 10 1 0 3.829408 -1.742416 -0.317671 11 8 0 -3.156161 -0.242032 0.465025 12 8 0 -1.324616 1.259824 -0.547042 13 16 0 -2.015601 -0.270288 -0.452239 14 6 0 -0.731047 -1.197737 0.488723 15 1 0 -0.834337 -2.266978 0.227277 16 1 0 -0.972637 -1.148794 1.573080 17 6 0 -0.305366 1.642230 0.384311 18 1 0 -0.080747 2.686558 0.087418 19 1 0 -0.718040 1.640289 1.411247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409166 0.000000 3 H 2.164752 3.418075 0.000000 4 C 1.404500 2.429541 1.088312 0.000000 5 C 2.433452 1.400166 3.888316 2.800019 0.000000 6 C 2.807074 2.423890 3.408189 2.423893 1.396610 7 C 2.427564 2.798667 2.154865 1.396005 2.420905 8 H 3.421130 2.161593 4.977734 3.889447 1.089460 9 H 3.895597 3.410147 4.305151 3.409400 2.157816 10 H 3.413716 3.887977 2.479158 2.156249 3.407315 11 O 3.822292 4.140358 5.288504 5.059155 5.527506 12 O 2.865105 2.387861 4.868339 4.180907 3.532394 13 S 2.769268 3.120377 4.297910 3.971688 4.455569 14 C 1.482714 2.503642 2.725447 2.508938 3.788814 15 H 2.165021 3.431151 2.411997 2.649162 4.591102 16 H 2.140696 2.940628 3.299174 3.119191 4.213010 17 C 2.506327 1.502461 4.668869 3.796627 2.528471 18 H 3.441870 2.193105 5.560294 4.605537 2.685486 19 H 2.927308 2.181571 5.024575 4.243504 3.221844 6 7 8 9 10 6 C 0.000000 7 C 1.399408 0.000000 8 H 2.156958 3.407597 0.000000 9 H 1.088528 2.160541 2.483464 0.000000 10 H 2.159797 1.089312 4.305828 2.487183 0.000000 11 O 6.437734 6.239757 6.061972 7.490040 7.187624 12 O 4.661398 4.919052 3.843312 5.588336 5.969090 13 S 5.283213 5.083419 5.067699 6.325775 6.029046 14 C 4.289482 3.788598 4.663348 5.377954 4.663121 15 H 4.832881 4.038585 5.549677 5.902041 4.724685 16 H 4.775858 4.334779 5.014725 5.840457 5.194898 17 C 3.808041 4.300147 2.743390 4.684009 5.389338 18 H 4.070674 4.852423 2.452160 4.760165 5.921927 19 H 4.444786 4.853393 3.418792 5.323563 5.925465 11 12 13 14 15 11 O 0.000000 12 O 2.575734 0.000000 13 S 1.463916 1.681574 0.000000 14 C 2.606744 2.732168 1.842729 0.000000 15 H 3.089951 3.643937 2.417415 1.105577 0.000000 16 H 2.611088 3.228041 2.441611 1.112021 1.755178 17 C 3.418185 1.432664 2.698601 2.873589 3.947958 18 H 4.263496 1.996326 3.574609 3.958747 5.012482 19 H 3.222250 2.085085 2.967583 2.984227 4.084366 16 17 18 19 16 H 0.000000 17 C 3.106161 0.000000 18 H 4.208632 1.108702 0.000000 19 H 2.805351 1.106752 1.803703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187331 0.6905308 0.5684658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668817891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000115 -0.000167 -0.000316 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788725453316E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000053 -0.000016010 -0.000085958 2 6 0.000013398 -0.000009049 -0.000041681 3 1 0.000007343 0.000006522 -0.000008921 4 6 0.000049957 0.000018038 -0.000051962 5 6 -0.000019519 -0.000011307 0.000077727 6 6 0.000015044 0.000017968 0.000130852 7 6 0.000012068 0.000021503 0.000066293 8 1 -0.000005340 -0.000005313 0.000010893 9 1 -0.000014757 -0.000003774 0.000021467 10 1 -0.000001332 0.000003946 0.000009271 11 8 0.000231161 0.000127802 0.000183554 12 8 -0.000003913 -0.000075872 -0.000145809 13 16 -0.000259168 0.000007432 0.000170679 14 6 -0.000020468 -0.000080673 -0.000142070 15 1 0.000004144 0.000042161 -0.000017785 16 1 0.000010973 -0.000020051 -0.000056897 17 6 -0.000015258 -0.000020766 -0.000097884 18 1 -0.000001419 -0.000003787 -0.000010233 19 1 -0.000002860 0.000001230 -0.000011537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259168 RMS 0.000074442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090344817 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 14.26801 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001344 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632247 -0.606817 0.667601 2 6 0 0.934081 0.819580 0.535284 3 1 0 1.385625 -2.614263 0.252919 4 6 0 1.614586 -1.555082 0.141630 5 6 0 2.180452 1.199102 -0.125957 6 6 0 3.058410 0.273663 -0.575815 7 6 0 2.766306 -1.139345 -0.433611 8 1 0 2.377421 2.266714 -0.231007 9 1 0 3.995181 0.553457 -1.052645 10 1 0 3.506131 -1.847511 -0.807100 11 8 0 -3.208355 -0.653389 -0.150615 12 8 0 -1.424547 1.184895 -0.547456 13 16 0 -1.942588 -0.165451 -0.591775 14 6 0 -0.573234 -1.047738 1.137850 15 1 0 -0.834051 -2.098083 1.157082 16 1 0 -1.201511 -0.465329 1.803687 17 6 0 0.020718 1.771922 0.885060 18 1 0 0.133963 2.813198 0.608071 19 1 0 -0.820928 1.595225 1.544718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463974 0.000000 3 H 2.183891 3.474896 0.000000 4 C 1.463162 2.501414 1.089345 0.000000 5 C 2.507592 1.461067 3.913700 2.824418 0.000000 6 C 2.864890 2.458728 3.438768 2.437963 1.352635 7 C 2.459769 2.851875 2.133773 1.352848 2.430270 8 H 3.479987 2.182804 5.004177 3.914959 1.090701 9 H 3.951557 3.458710 4.306823 3.396977 2.137487 10 H 3.460242 3.940915 2.491605 2.136245 3.391642 11 O 3.927069 4.449705 5.011240 4.915203 5.698384 12 O 2.986134 2.620860 4.792836 4.149536 3.629584 13 S 2.900105 3.242803 4.217487 3.888759 4.367889 14 C 1.367015 2.474260 2.659743 2.456911 3.772040 15 H 2.147905 3.467806 2.451717 2.705886 4.648101 16 H 2.161800 2.796531 3.703522 3.446796 4.234563 17 C 2.465696 1.365112 4.636938 3.763252 2.452495 18 H 3.456636 2.149419 5.581230 4.635913 2.707807 19 H 2.780295 2.168096 4.925181 4.221945 3.457795 6 7 8 9 10 6 C 0.000000 7 C 1.449875 0.000000 8 H 2.134220 3.434170 0.000000 9 H 1.087745 2.181493 2.495493 0.000000 10 H 2.180212 1.090108 4.304965 2.462541 0.000000 11 O 6.349218 6.001068 6.303520 7.359420 6.851367 12 O 4.574719 4.793569 3.965531 5.479724 5.794350 13 S 5.020265 4.811150 4.970720 5.998860 5.706508 14 C 4.227480 3.691939 4.643892 5.313427 4.589520 15 H 4.876409 4.051179 5.593907 5.935910 4.770532 16 H 4.935085 4.604712 4.940930 6.016823 5.557745 17 C 3.688701 4.213386 2.654143 4.586471 5.302057 18 H 4.050088 4.861782 2.456786 4.772149 5.924225 19 H 4.614375 4.925435 3.719346 5.570142 6.008904 11 12 13 14 15 11 O 0.000000 12 O 2.592054 0.000000 13 S 1.426490 1.446985 0.000000 14 C 2.959648 2.923977 2.375955 0.000000 15 H 3.071568 3.745942 2.832388 1.082414 0.000000 16 H 2.807506 2.881122 2.525344 1.085021 1.794161 17 C 4.169133 2.117899 3.128742 2.892605 3.972602 18 H 4.874826 2.532897 3.824140 3.960760 5.035787 19 H 3.691914 2.215834 2.987089 2.685544 3.713618 16 17 18 19 16 H 0.000000 17 C 2.709799 0.000000 18 H 3.736540 1.083422 0.000000 19 H 2.111348 1.083853 1.809029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974141 0.6881694 0.5904928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9620228594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= -0.008557 0.007183 0.006262 Rot= 0.999979 0.005738 -0.002462 0.001789 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386957781916E-02 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-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 0.000375084 0.000077996 0.000116472 2 6 0.000500849 -0.000063546 0.000224741 3 1 0.000000430 -0.000006729 -0.000016705 4 6 -0.000055030 -0.000056350 -0.000017380 5 6 0.000121952 0.000080271 0.000057002 6 6 0.000091863 -0.000129557 -0.000126927 7 6 0.000078152 0.000009308 -0.000123585 8 1 0.000022699 0.000002260 -0.000012159 9 1 -0.000001471 -0.000012317 -0.000024501 10 1 -0.000001419 -0.000001462 -0.000015911 11 8 -0.000160474 -0.000421830 -0.000118804 12 8 -0.001246444 0.000178431 -0.001515922 13 16 -0.001723243 -0.000001762 -0.001525225 14 6 0.000560749 -0.000332458 0.001387337 15 1 0.000082675 -0.000025738 0.000148467 16 1 0.000074977 -0.000063266 -0.000031123 17 6 0.000892072 0.000622938 0.001386800 18 1 0.000217727 0.000054369 0.000272125 19 1 0.000168853 0.000089443 -0.000064702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723243 RMS 0.000523496 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 = 0.000005076 at pt 14 Maximum DWI gradient std dev = 0.078362096 at pt 18 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 0.26933 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632973 -0.607590 0.670618 2 6 0 0.936357 0.822196 0.538834 3 1 0 1.385564 -2.614925 0.251073 4 6 0 1.615396 -1.555785 0.140525 5 6 0 2.183541 1.199387 -0.126019 6 6 0 3.059028 0.273715 -0.577061 7 6 0 2.766139 -1.140449 -0.434700 8 1 0 2.380656 2.266957 -0.231696 9 1 0 3.995294 0.551980 -1.055929 10 1 0 3.505896 -1.848036 -0.809277 11 8 0 -3.209799 -0.657161 -0.151686 12 8 0 -1.436415 1.183369 -0.560189 13 16 0 -1.949394 -0.163907 -0.598269 14 6 0 -0.563017 -1.050976 1.152584 15 1 0 -0.824992 -2.100810 1.173434 16 1 0 -1.201293 -0.462918 1.803052 17 6 0 0.035981 1.777085 0.900352 18 1 0 0.156722 2.820555 0.635991 19 1 0 -0.819784 1.598356 1.540156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467548 0.000000 3 H 2.184446 3.478275 0.000000 4 C 1.464659 2.504902 1.089413 0.000000 5 C 2.510789 1.462795 3.915092 2.825740 0.000000 6 C 2.866906 2.460038 3.439554 2.438457 1.351587 7 C 2.460907 2.854443 2.133155 1.351887 2.430954 8 H 3.483043 2.183358 5.005602 3.916316 1.090746 9 H 3.953577 3.460257 4.306766 3.396776 2.136894 10 H 3.461572 3.943357 2.491640 2.135773 3.391497 11 O 3.930081 4.455999 5.011229 4.916850 5.703994 12 O 3.000798 2.639762 4.800912 4.160230 3.645935 13 S 2.911279 3.254683 4.225023 3.897546 4.377527 14 C 1.363552 2.476608 2.656243 2.454502 3.773930 15 H 2.146670 3.471172 2.449821 2.705448 4.650931 16 H 2.160524 2.796303 3.705617 3.448490 4.235761 17 C 2.468978 1.361317 4.640333 3.765622 2.449324 18 H 3.461242 2.147256 5.585934 4.639565 2.704966 19 H 2.780791 2.165433 4.927173 4.223467 3.457640 6 7 8 9 10 6 C 0.000000 7 C 1.451176 0.000000 8 H 2.133654 3.435145 0.000000 9 H 1.087814 2.181986 2.495508 0.000000 10 H 2.180697 1.090058 4.304989 2.461793 0.000000 11 O 6.351824 6.002124 6.309521 7.361592 6.852092 12 O 4.586586 4.803888 3.981470 5.490708 5.803266 13 S 5.027550 4.818364 4.979237 6.005102 5.713230 14 C 4.226783 3.689276 4.646517 5.312739 4.586966 15 H 4.877317 4.050261 5.597139 5.936541 4.769867 16 H 4.935373 4.605116 4.941940 6.017333 5.558816 17 C 3.685334 4.212853 2.649341 4.583020 5.301381 18 H 4.047378 4.862611 2.450558 4.769031 5.924652 19 H 4.613292 4.925439 3.718777 5.569518 6.009073 11 12 13 14 15 11 O 0.000000 12 O 2.588304 0.000000 13 S 1.425257 1.442134 0.000000 14 C 2.976855 2.947663 2.403002 0.000000 15 H 3.086643 3.763658 2.855662 1.082228 0.000000 16 H 2.809417 2.889715 2.532865 1.084581 1.794634 17 C 4.191352 2.157227 3.155159 2.901784 3.981698 18 H 4.903918 2.578625 3.855662 3.971605 5.047023 19 H 3.696195 2.227980 2.992399 2.689814 3.717303 16 17 18 19 16 H 0.000000 17 C 2.713545 0.000000 18 H 3.739978 1.083188 0.000000 19 H 2.112703 1.083341 1.806889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829617 0.6852758 0.5889422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5791849106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000381 0.000093 0.000335 Rot= 1.000000 -0.000052 -0.000036 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422578361878E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351243 0.000026707 0.000336537 2 6 0.000534652 0.000120664 0.000422219 3 1 -0.000000813 -0.000007734 -0.000023199 4 6 0.000020015 -0.000079771 -0.000086565 5 6 0.000332438 0.000067802 0.000063735 6 6 0.000118484 -0.000099791 -0.000188437 7 6 0.000041690 -0.000073336 -0.000187572 8 1 0.000038662 0.000001875 -0.000009114 9 1 -0.000001204 -0.000018499 -0.000038938 10 1 -0.000004359 -0.000005106 -0.000028073 11 8 -0.000258313 -0.000713796 -0.000192853 12 8 -0.002048190 -0.000010033 -0.002301476 13 16 -0.002635706 0.000333871 -0.002429621 14 6 0.001158034 -0.000416302 0.002053049 15 1 0.000124723 -0.000038129 0.000223677 16 1 0.000065720 -0.000028559 -0.000001980 17 6 0.001747565 0.000805921 0.002082693 18 1 0.000284959 0.000046407 0.000369010 19 1 0.000130399 0.000087810 -0.000063091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635706 RMS 0.000817719 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 = 0.000002078 at pt 14 Maximum DWI gradient std dev = 0.039464957 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 0.53865 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634152 -0.608111 0.673756 2 6 0 0.939047 0.824530 0.542464 3 1 0 1.385387 -2.615449 0.249186 4 6 0 1.616190 -1.556366 0.139539 5 6 0 2.186781 1.199585 -0.125789 6 6 0 3.059766 0.273576 -0.578400 7 6 0 2.766013 -1.141508 -0.436005 8 1 0 2.384179 2.267081 -0.232056 9 1 0 3.995384 0.550442 -1.059480 10 1 0 3.505403 -1.848686 -0.811935 11 8 0 -3.211365 -0.661342 -0.152751 12 8 0 -1.448096 1.182347 -0.572777 13 16 0 -1.956535 -0.162419 -0.605033 14 6 0 -0.552909 -1.053726 1.167441 15 1 0 -0.815136 -2.103272 1.191113 16 1 0 -1.199927 -0.460654 1.803898 17 6 0 0.050725 1.781932 0.915382 18 1 0 0.179758 2.827461 0.664311 19 1 0 -0.817535 1.601871 1.537037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470598 0.000000 3 H 2.184952 3.481190 0.000000 4 C 1.465938 2.507895 1.089472 0.000000 5 C 2.513503 1.464264 3.916290 2.826879 0.000000 6 C 2.868601 2.461166 3.440190 2.438860 1.350723 7 C 2.461892 2.856660 2.132632 1.351092 2.431555 8 H 3.485660 2.183860 5.006823 3.917479 1.090782 9 H 3.955280 3.461581 4.306688 3.396594 2.136401 10 H 3.462714 3.945461 2.491660 2.135387 3.391389 11 O 3.933693 4.462853 5.011009 4.918515 5.709970 12 O 3.015848 2.658993 4.809106 4.171066 3.662298 13 S 2.923285 3.267294 4.232668 3.906640 4.387687 14 C 1.360665 2.478784 2.653141 2.452391 3.775680 15 H 2.145600 3.474180 2.447826 2.704859 4.653451 16 H 2.159353 2.796090 3.707305 3.449810 4.236730 17 C 2.472059 1.358235 4.643500 3.767871 2.446610 18 H 3.465504 2.145483 5.590271 4.642915 2.702291 19 H 2.781487 2.163103 4.929220 4.224983 3.457273 6 7 8 9 10 6 C 0.000000 7 C 1.452250 0.000000 8 H 2.133175 3.435967 0.000000 9 H 1.087875 2.182377 2.495488 0.000000 10 H 2.181084 1.090010 4.304991 2.461134 0.000000 11 O 6.354709 6.003318 6.316016 7.363953 6.852684 12 O 4.598556 4.814324 3.997382 5.501604 5.812186 13 S 5.035283 4.825934 4.988324 6.011657 5.720058 14 C 4.226241 3.687002 4.648961 5.312203 4.584734 15 H 4.878058 4.049337 5.600091 5.937042 4.769074 16 H 4.935527 4.605367 4.942819 6.017682 5.559617 17 C 3.682506 4.212545 2.645183 4.580063 5.300925 18 H 4.044887 4.863344 2.444784 4.766054 5.924995 19 H 4.612256 4.925529 3.717952 5.568805 6.009310 11 12 13 14 15 11 O 0.000000 12 O 2.585484 0.000000 13 S 1.424107 1.438035 0.000000 14 C 2.994037 2.971487 2.430279 0.000000 15 H 3.102748 3.782491 2.880250 1.082068 0.000000 16 H 2.813295 2.899934 2.542507 1.084179 1.794927 17 C 4.213279 2.195582 3.181392 2.910131 3.990057 18 H 4.933462 2.624251 3.887719 3.981652 5.057614 19 H 3.702422 2.241633 2.999750 2.694220 3.721257 16 17 18 19 16 H 0.000000 17 C 2.717127 0.000000 18 H 3.743513 1.082967 0.000000 19 H 2.114579 1.082937 1.805080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685349 0.6822771 0.5873446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1892370768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000414 0.000092 0.000380 Rot= 1.000000 -0.000053 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470221142893E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 0.000395925 0.000035074 0.000454975 2 6 0.000627823 0.000191662 0.000556924 3 1 -0.000003270 -0.000006150 -0.000027379 4 6 0.000056596 -0.000074812 -0.000108275 5 6 0.000471373 0.000048637 0.000110649 6 6 0.000153754 -0.000113642 -0.000238629 7 6 0.000029676 -0.000112179 -0.000254884 8 1 0.000051420 0.000000222 -0.000003735 9 1 -0.000001366 -0.000022835 -0.000050520 10 1 -0.000009229 -0.000008888 -0.000040707 11 8 -0.000339654 -0.000962964 -0.000237853 12 8 -0.002430297 0.000009927 -0.002719978 13 16 -0.003254076 0.000463101 -0.002981421 14 6 0.001452645 -0.000391252 0.002439352 15 1 0.000151825 -0.000034726 0.000272407 16 1 0.000072157 -0.000012532 0.000022499 17 6 0.002116092 0.000857863 0.002421103 18 1 0.000329597 0.000044437 0.000427599 19 1 0.000129006 0.000089058 -0.000042128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003254076 RMS 0.000985449 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 = 0.000001385 at pt 14 Maximum DWI gradient std dev = 0.021833328 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 0.80800 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635769 -0.608346 0.677028 2 6 0 0.942223 0.826637 0.546277 3 1 0 1.385044 -2.615797 0.247272 4 6 0 1.616960 -1.556802 0.138657 5 6 0 2.190273 1.199681 -0.125201 6 6 0 3.060652 0.273232 -0.579858 7 6 0 2.765896 -1.142547 -0.437583 8 1 0 2.388140 2.267071 -0.231943 9 1 0 3.995469 0.548804 -1.063354 10 1 0 3.504576 -1.849509 -0.815179 11 8 0 -3.213050 -0.666064 -0.153863 12 8 0 -1.459573 1.181809 -0.585268 13 16 0 -1.964032 -0.160966 -0.611999 14 6 0 -0.542938 -1.055831 1.182369 15 1 0 -0.804759 -2.105231 1.209842 16 1 0 -1.197488 -0.458280 1.806126 17 6 0 0.064916 1.786388 0.930117 18 1 0 0.202807 2.833810 0.692810 19 1 0 -0.814156 1.605537 1.535513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473155 0.000000 3 H 2.185398 3.483655 0.000000 4 C 1.467020 2.510420 1.089520 0.000000 5 C 2.515753 1.465493 3.917270 2.827810 0.000000 6 C 2.870017 2.462149 3.440682 2.439166 1.350030 7 C 2.462757 2.858575 2.132192 1.350449 2.432069 8 H 3.487844 2.184296 5.007819 3.918427 1.090810 9 H 3.956704 3.462718 4.306595 3.396426 2.136003 10 H 3.463701 3.947274 2.491669 2.135082 3.391316 11 O 3.937908 4.470420 5.010474 4.920161 5.716444 12 O 3.031254 2.678650 4.817342 4.181999 3.678771 13 S 2.936103 3.280745 4.240384 3.916038 4.398475 14 C 1.358294 2.480726 2.650475 2.450605 3.777236 15 H 2.144686 3.476797 2.445906 2.704244 4.655642 16 H 2.158289 2.795818 3.708689 3.450844 4.237426 17 C 2.474809 1.355774 4.646316 3.769903 2.444394 18 H 3.469314 2.144050 5.594140 4.645900 2.699914 19 H 2.782186 2.161051 4.931096 4.226337 3.456773 6 7 8 9 10 6 C 0.000000 7 C 1.453119 0.000000 8 H 2.132771 3.436639 0.000000 9 H 1.087930 2.182683 2.495435 0.000000 10 H 2.181393 1.089964 4.304977 2.460583 0.000000 11 O 6.357915 6.004610 6.323188 7.366535 6.853057 12 O 4.610637 4.824835 4.013419 5.512418 5.821042 13 S 5.043512 4.833854 4.998121 6.018567 5.726966 14 C 4.225838 3.685125 4.651147 5.311804 4.582848 15 H 4.878680 4.048500 5.602711 5.937467 4.768278 16 H 4.935563 4.605525 4.943480 6.017885 5.560231 17 C 3.680231 4.212429 2.641744 4.577641 5.300667 18 H 4.042712 4.864014 2.439680 4.763365 5.925300 19 H 4.611287 4.925632 3.717019 5.568060 6.009538 11 12 13 14 15 11 O 0.000000 12 O 2.583685 0.000000 13 S 1.423046 1.434656 0.000000 14 C 3.011135 2.995294 2.457651 0.000000 15 H 3.119416 3.802082 2.905715 1.081918 0.000000 16 H 2.819081 2.911588 2.554078 1.083778 1.795059 17 C 4.234926 2.232929 3.207326 2.917417 3.997409 18 H 4.963270 2.669475 3.920001 3.990627 5.067212 19 H 3.710641 2.256949 3.009079 2.698360 3.725043 16 17 18 19 16 H 0.000000 17 C 2.720219 0.000000 18 H 3.746753 1.082784 0.000000 19 H 2.116487 1.082579 1.803612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542159 0.6791699 0.5857003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7935167379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523822935037E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441113 0.000057714 0.000534619 2 6 0.000703882 0.000221502 0.000643179 3 1 -0.000006011 -0.000003577 -0.000028744 4 6 0.000076300 -0.000056952 -0.000109567 5 6 0.000571261 0.000025719 0.000167571 6 6 0.000182206 -0.000132270 -0.000271143 7 6 0.000015658 -0.000134612 -0.000314859 8 1 0.000061556 -0.000001737 0.000004280 9 1 -0.000001301 -0.000025650 -0.000057831 10 1 -0.000015074 -0.000012134 -0.000052002 11 8 -0.000383874 -0.001148795 -0.000267330 12 8 -0.002578003 0.000054515 -0.002876997 13 16 -0.003609044 0.000536647 -0.003261085 14 6 0.001583466 -0.000300837 0.002593162 15 1 0.000165511 -0.000025772 0.000297584 16 1 0.000079299 0.000001409 0.000045703 17 6 0.002243565 0.000825418 0.002523383 18 1 0.000341693 0.000033726 0.000445473 19 1 0.000127797 0.000085684 -0.000015395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609044 RMS 0.001062553 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 = 0.000000930 at pt 33 Maximum DWI gradient std dev = 0.015108197 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 1.07737 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637796 -0.608317 0.680484 2 6 0 0.945872 0.828570 0.550298 3 1 0 1.384539 -2.615978 0.245378 4 6 0 1.617710 -1.557103 0.137880 5 6 0 2.194051 1.199682 -0.124255 6 6 0 3.061678 0.272705 -0.581426 7 6 0 2.765746 -1.143587 -0.439452 8 1 0 2.392598 2.266940 -0.231273 9 1 0 3.995578 0.547049 -1.067493 10 1 0 3.503375 -1.850503 -0.819057 11 8 0 -3.214811 -0.671316 -0.155037 12 8 0 -1.470914 1.181644 -0.597636 13 16 0 -1.971860 -0.159514 -0.619128 14 6 0 -0.533097 -1.057263 1.197279 15 1 0 -0.794082 -2.106598 1.229278 16 1 0 -1.194115 -0.455647 1.809528 17 6 0 0.078618 1.790443 0.944537 18 1 0 0.225485 2.839504 0.720990 19 1 0 -0.809766 1.609199 1.535495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475297 0.000000 3 H 2.185783 3.485730 0.000000 4 C 1.467940 2.512547 1.089560 0.000000 5 C 2.517617 1.466526 3.918061 2.828560 0.000000 6 C 2.871206 2.463011 3.441060 2.439394 1.349470 7 C 2.463523 2.860236 2.131821 1.349924 2.432508 8 H 3.489661 2.184669 5.008619 3.919187 1.090831 9 H 3.957903 3.463699 4.306495 3.396268 2.135680 10 H 3.464563 3.948846 2.491674 2.134840 3.391269 11 O 3.942669 4.478665 5.009597 4.921755 5.723406 12 O 3.047000 2.698754 4.825580 4.193008 3.695455 13 S 2.949698 3.295001 4.248176 3.925726 4.409890 14 C 1.356325 2.482397 2.648214 2.449109 3.778569 15 H 2.143897 3.479032 2.444160 2.703671 4.657519 16 H 2.157301 2.795428 3.709859 3.451663 4.237842 17 C 2.477186 1.353792 4.648742 3.771679 2.442616 18 H 3.472623 2.142884 5.597491 4.648490 2.697908 19 H 2.782778 2.159227 4.932697 4.227462 3.456211 6 7 8 9 10 6 C 0.000000 7 C 1.453828 0.000000 8 H 2.132427 3.437190 0.000000 9 H 1.087977 2.182928 2.495362 0.000000 10 H 2.181645 1.089920 4.304956 2.460130 0.000000 11 O 6.361392 6.005914 6.331050 7.369308 6.853132 12 O 4.622859 4.835392 4.029741 5.523225 5.829793 13 S 5.052202 4.842065 5.008653 6.025826 5.733900 14 C 4.225519 3.683573 4.653039 5.311488 4.581260 15 H 4.879203 4.047768 5.604995 5.937832 4.767536 16 H 4.935477 4.605614 4.943871 6.017937 5.560710 17 C 3.678415 4.212436 2.638955 4.575682 5.300538 18 H 4.040883 4.864625 2.435368 4.761053 5.925578 19 H 4.610385 4.925702 3.716077 5.567319 6.009712 11 12 13 14 15 11 O 0.000000 12 O 2.582737 0.000000 13 S 1.422058 1.431822 0.000000 14 C 3.028086 3.018927 2.485020 0.000000 15 H 3.136287 3.822075 2.931707 1.081777 0.000000 16 H 2.826525 2.924342 2.567285 1.083391 1.795092 17 C 4.256289 2.269358 3.232931 2.923611 4.003700 18 H 4.992887 2.713862 3.952006 3.998386 5.075608 19 H 3.720603 2.273800 3.020134 2.702027 3.728426 16 17 18 19 16 H 0.000000 17 C 2.722678 0.000000 18 H 3.749426 1.082623 0.000000 19 H 2.118113 1.082270 1.802447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400898 0.6759683 0.5840173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3950992287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579395267755E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482744 0.000085141 0.000587513 2 6 0.000762937 0.000226948 0.000695233 3 1 -0.000008550 -0.000000837 -0.000028019 4 6 0.000084790 -0.000035426 -0.000098408 5 6 0.000641575 0.000004304 0.000224144 6 6 0.000203535 -0.000150529 -0.000288931 7 6 -0.000001697 -0.000146579 -0.000366239 8 1 0.000069659 -0.000003565 0.000013440 9 1 -0.000000866 -0.000027443 -0.000061474 10 1 -0.000021273 -0.000014652 -0.000061768 11 8 -0.000397664 -0.001277346 -0.000286857 12 8 -0.002585309 0.000102261 -0.002866083 13 16 -0.003772020 0.000572140 -0.003348671 14 6 0.001605323 -0.000183234 0.002592481 15 1 0.000168380 -0.000014276 0.000304115 16 1 0.000085349 0.000013376 0.000064392 17 6 0.002224224 0.000748737 0.002479565 18 1 0.000332065 0.000022017 0.000434572 19 1 0.000126798 0.000078964 0.000010997 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772020 RMS 0.001080064 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 = 0.000000612 at pt 67 Maximum DWI gradient std dev = 0.011774143 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 = 0.26937 NET REACTION COORDINATE UP TO THIS POINT = 1.34674 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640219 -0.608044 0.684171 2 6 0 0.949991 0.830369 0.554553 3 1 0 1.383876 -2.616003 0.243546 4 6 0 1.618442 -1.557284 0.137212 5 6 0 2.198150 1.199598 -0.122951 6 6 0 3.062843 0.272009 -0.583091 7 6 0 2.765524 -1.144643 -0.441632 8 1 0 2.397611 2.266698 -0.229979 9 1 0 3.995739 0.545162 -1.071842 10 1 0 3.501754 -1.851666 -0.823620 11 8 0 -3.216609 -0.677087 -0.156290 12 8 0 -1.482184 1.181776 -0.609857 13 16 0 -1.979992 -0.158044 -0.626385 14 6 0 -0.523390 -1.058012 1.212091 15 1 0 -0.783309 -2.107312 1.249099 16 1 0 -1.189921 -0.452646 1.813931 17 6 0 0.091886 1.794106 0.958619 18 1 0 0.247495 2.844518 0.748437 19 1 0 -0.804458 1.612739 1.536896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477089 0.000000 3 H 2.186110 3.487472 0.000000 4 C 1.468721 2.514336 1.089593 0.000000 5 C 2.519159 1.467393 3.918695 2.829160 0.000000 6 C 2.872204 2.463766 3.441348 2.439559 1.349016 7 C 2.464203 2.861681 2.131507 1.349493 2.432887 8 H 3.491166 2.184980 5.009257 3.919793 1.090845 9 H 3.958912 3.464546 4.306396 3.396121 2.135417 10 H 3.465316 3.950211 2.491678 2.134649 3.391244 11 O 3.947944 4.487569 5.008365 4.923271 5.730852 12 O 3.063096 2.719341 4.833811 4.204098 3.712446 13 S 2.964045 3.310042 4.256049 3.935693 4.421935 14 C 1.354679 2.483785 2.646333 2.447872 3.779672 15 H 2.143217 3.480903 2.442661 2.703188 4.659106 16 H 2.156367 2.794885 3.710883 3.452320 4.237977 17 C 2.479176 1.352185 4.650767 3.773181 2.441225 18 H 3.475420 2.141936 5.600319 4.650694 2.696319 19 H 2.783183 2.157590 4.933946 4.228310 3.455638 6 7 8 9 10 6 C 0.000000 7 C 1.454412 0.000000 8 H 2.132137 3.437646 0.000000 9 H 1.088019 2.183125 2.495282 0.000000 10 H 2.181856 1.089876 4.304935 2.459761 0.000000 11 O 6.365097 6.007157 6.339619 7.372251 6.852836 12 O 4.635263 4.845983 4.046501 5.534107 5.838416 13 S 5.061325 4.850509 5.019953 6.033431 5.740801 14 C 4.225246 3.682290 4.654623 5.311219 4.579933 15 H 4.879649 4.047162 5.606950 5.938155 4.766894 16 H 4.935265 4.605646 4.943965 6.017838 5.561092 17 C 3.676987 4.212516 2.636755 4.574134 5.300493 18 H 4.039425 4.865197 2.431907 4.759179 5.925851 19 H 4.609547 4.925698 3.715206 5.566608 6.009792 11 12 13 14 15 11 O 0.000000 12 O 2.582504 0.000000 13 S 1.421132 1.429407 0.000000 14 C 3.044831 3.042274 2.512295 0.000000 15 H 3.153031 3.842166 2.957893 1.081646 0.000000 16 H 2.835420 2.937942 2.581888 1.083025 1.795073 17 C 4.277377 2.304943 3.258191 2.928718 4.008915 18 H 5.021977 2.757075 3.983367 4.004869 5.082700 19 H 3.732111 2.292071 3.032711 2.705071 3.731227 16 17 18 19 16 H 0.000000 17 C 2.724423 0.000000 18 H 3.751364 1.082477 0.000000 19 H 2.119232 1.082003 1.801542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262100 0.6726847 0.5822997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9960548628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634411511726E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516184 0.000110603 0.000621898 2 6 0.000804157 0.000220316 0.000722932 3 1 -0.000010639 0.000001638 -0.000025860 4 6 0.000086676 -0.000015339 -0.000080619 5 6 0.000689442 -0.000013634 0.000274231 6 6 0.000217655 -0.000165084 -0.000294633 7 6 -0.000022279 -0.000152231 -0.000407787 8 1 0.000076005 -0.000005116 0.000022611 9 1 -0.000000125 -0.000028503 -0.000062181 10 1 -0.000027374 -0.000016359 -0.000069824 11 8 -0.000388387 -0.001355358 -0.000299533 12 8 -0.002514522 0.000141531 -0.002751128 13 16 -0.003794985 0.000581964 -0.003304582 14 6 0.001559094 -0.000062886 0.002492152 15 1 0.000163075 -0.000002431 0.000296586 16 1 0.000089102 0.000023566 0.000077694 17 6 0.002123167 0.000655003 0.002348992 18 1 0.000309205 0.000012115 0.000405003 19 1 0.000124548 0.000070205 0.000034046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794985 RMS 0.001059443 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= -0.0000090776 Current lowest Hessian eigenvalue = 0.0000445201 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.009905601 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 1.61612 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643028 -0.607549 0.688125 2 6 0 0.954577 0.832068 0.559060 3 1 0 1.383063 -2.615888 0.241814 4 6 0 1.619158 -1.557362 0.136662 5 6 0 2.202595 1.199438 -0.121286 6 6 0 3.064141 0.271156 -0.584839 7 6 0 2.765195 -1.145726 -0.444135 8 1 0 2.403227 2.266358 -0.228013 9 1 0 3.995973 0.543129 -1.076351 10 1 0 3.499677 -1.852993 -0.828906 11 8 0 -3.218411 -0.683356 -0.157632 12 8 0 -1.493452 1.182151 -0.621904 13 16 0 -1.988398 -0.156551 -0.633735 14 6 0 -0.513830 -1.058092 1.226729 15 1 0 -0.772627 -2.107343 1.268993 16 1 0 -1.185010 -0.449217 1.819177 17 6 0 0.104770 1.797409 0.972337 18 1 0 0.268637 2.848881 0.774815 19 1 0 -0.798319 1.616092 1.539607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478586 0.000000 3 H 2.186383 3.488931 0.000000 4 C 1.469383 2.515842 1.089621 0.000000 5 C 2.520436 1.468121 3.919208 2.829644 0.000000 6 C 2.873039 2.464425 3.441570 2.439676 1.348648 7 C 2.464801 2.862936 2.131243 1.349138 2.433217 8 H 3.492413 2.185237 5.009771 3.920279 1.090854 9 H 3.959757 3.465277 4.306304 3.395985 2.135204 10 H 3.465972 3.951397 2.491688 2.134496 3.391237 11 O 3.953702 4.497108 5.006775 4.924689 5.738775 12 O 3.079570 2.740453 4.842050 4.215293 3.729836 13 S 2.979114 3.325843 4.263997 3.945915 4.434606 14 C 1.353294 2.484895 2.644804 2.446866 3.780549 15 H 2.142631 3.482438 2.441457 2.702830 4.660432 16 H 2.155475 2.794176 3.711811 3.452854 4.237845 17 C 2.480790 1.350871 4.652406 3.774415 2.440174 18 H 3.477728 2.141168 5.602654 4.652540 2.695153 19 H 2.783357 2.156110 4.934809 4.228860 3.455091 6 7 8 9 10 6 C 0.000000 7 C 1.454895 0.000000 8 H 2.131892 3.438029 0.000000 9 H 1.088055 2.183287 2.495203 0.000000 10 H 2.182034 1.089835 4.304920 2.459460 0.000000 11 O 6.368992 6.008279 6.348903 7.375340 6.852107 12 O 4.647897 4.856613 4.063836 5.545147 5.846905 13 S 5.070846 4.859122 5.032044 6.041371 5.747607 14 C 4.224992 3.681233 4.655906 5.310971 4.578837 15 H 4.880035 4.046691 5.608595 5.938450 4.766389 16 H 4.934929 4.605631 4.943762 6.017593 5.561406 17 C 3.675884 4.212635 2.635082 4.572942 5.300501 18 H 4.038338 4.865750 2.429294 4.757766 5.926143 19 H 4.608766 4.925597 3.714461 5.565943 6.009757 11 12 13 14 15 11 O 0.000000 12 O 2.582856 0.000000 13 S 1.420256 1.427317 0.000000 14 C 3.061314 3.065256 2.539381 0.000000 15 H 3.169362 3.862104 2.983967 1.081522 0.000000 16 H 2.845578 2.952181 2.597665 1.082685 1.795033 17 C 4.298203 2.339756 3.283105 2.932792 4.013093 18 H 5.050312 2.798887 4.013831 4.010102 5.088477 19 H 3.744986 2.311632 3.046631 2.707413 3.733344 16 17 18 19 16 H 0.000000 17 C 2.725435 0.000000 18 H 3.752497 1.082341 0.000000 19 H 2.119714 1.081777 1.800853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126087 0.6693311 0.5805499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5978341743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687339919915E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.50D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000539774 0.000131209 0.000641769 2 6 0.000828500 0.000208144 0.000732762 3 1 -0.000012201 0.000003679 -0.000022839 4 6 0.000084784 0.000001256 -0.000059967 5 6 0.000719452 -0.000027760 0.000315177 6 6 0.000225220 -0.000175028 -0.000290926 7 6 -0.000044479 -0.000153829 -0.000438794 8 1 0.000080734 -0.000006403 0.000030995 9 1 0.000000769 -0.000029008 -0.000060735 10 1 -0.000033032 -0.000017258 -0.000076012 11 8 -0.000363515 -0.001390681 -0.000306910 12 8 -0.002404253 0.000170555 -0.002576044 13 16 -0.003718543 0.000571865 -0.003174780 14 6 0.001472176 0.000045580 0.002331994 15 1 0.000152258 0.000008232 0.000279381 16 1 0.000090395 0.000031813 0.000085980 17 6 0.001981226 0.000561446 0.002171405 18 1 0.000279901 0.000005313 0.000365221 19 1 0.000120832 0.000060877 0.000052323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718543 RMS 0.001015435 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 = 0.000000236 at pt 33 Maximum DWI gradient std dev = 0.008559393 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 1.88550 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646208 -0.606851 0.692369 2 6 0 0.959621 0.833694 0.563831 3 1 0 1.382108 -2.615647 0.240213 4 6 0 1.619859 -1.557352 0.136234 5 6 0 2.207402 1.199212 -0.119266 6 6 0 3.065567 0.270156 -0.586655 7 6 0 2.764734 -1.146842 -0.446964 8 1 0 2.409478 2.265928 -0.225348 9 1 0 3.996298 0.540939 -1.080971 10 1 0 3.497118 -1.854475 -0.834936 11 8 0 -3.220190 -0.690092 -0.159073 12 8 0 -1.504789 1.182733 -0.633749 13 16 0 -1.997042 -0.155040 -0.641149 14 6 0 -0.504434 -1.057537 1.241122 15 1 0 -0.762194 -2.106696 1.288680 16 1 0 -1.179481 -0.445341 1.825127 17 6 0 0.117320 1.800401 0.985665 18 1 0 0.288809 2.852665 0.799883 19 1 0 -0.791435 1.619238 1.543494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479838 0.000000 3 H 2.186608 3.490155 0.000000 4 C 1.469943 2.517113 1.089645 0.000000 5 C 2.521496 1.468735 3.919628 2.830041 0.000000 6 C 2.873733 2.464995 3.441745 2.439760 1.348349 7 C 2.465323 2.864029 2.131022 1.348843 2.433510 8 H 3.493448 2.185447 5.010191 3.920677 1.090858 9 H 3.960462 3.465904 4.306223 3.395862 2.135030 10 H 3.466541 3.952429 2.491705 2.134374 3.391247 11 O 3.959914 4.507253 5.004832 4.925994 5.747156 12 O 3.096447 2.762126 4.850327 4.226625 3.747709 13 S 2.994859 3.342369 4.272007 3.956360 4.447889 14 C 1.352119 2.485747 2.643590 2.446061 3.781220 15 H 2.142130 3.483669 2.440563 2.702608 4.661528 16 H 2.154616 2.793306 3.712670 3.453293 4.237475 17 C 2.482058 1.349791 4.653694 3.775402 2.439414 18 H 3.479590 2.140549 5.604549 4.654071 2.694390 19 H 2.783291 2.154766 4.935290 4.229119 3.454594 6 7 8 9 10 6 C 0.000000 7 C 1.455300 0.000000 8 H 2.131689 3.438359 0.000000 9 H 1.088087 2.183419 2.495130 0.000000 10 H 2.182186 1.089795 4.304913 2.459212 0.000000 11 O 6.373040 6.009227 6.358900 7.378552 6.850898 12 O 4.660811 4.867302 4.081861 5.556426 5.855269 13 S 5.080726 4.867842 5.044938 6.049625 5.754253 14 C 4.224742 3.680362 4.656913 5.310728 4.577941 15 H 4.880376 4.046357 5.609958 5.938726 4.766036 16 H 4.934477 4.605576 4.943284 6.017213 5.561670 17 C 3.675051 4.212774 2.633867 4.572057 5.300541 18 H 4.037601 4.866300 2.427467 4.756802 5.926469 19 H 4.608039 4.925389 3.713873 5.565334 6.009601 11 12 13 14 15 11 O 0.000000 12 O 2.583677 0.000000 13 S 1.419425 1.425484 0.000000 14 C 3.077481 3.087824 2.566189 0.000000 15 H 3.185043 3.881691 3.009660 1.081405 0.000000 16 H 2.856825 2.966904 2.614422 1.082375 1.794994 17 C 4.318791 2.373869 3.307689 2.935924 4.016313 18 H 5.077775 2.839184 4.043263 4.014176 5.093014 19 H 3.759067 2.332337 3.061734 2.709045 3.734752 16 17 18 19 16 H 0.000000 17 C 2.725756 0.000000 18 H 3.752845 1.082212 0.000000 19 H 2.119525 1.081587 1.800341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993024 0.6659198 0.5787687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2014024865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737323040198E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000552948 0.000146222 0.000649033 2 6 0.000837569 0.000193947 0.000729049 3 1 -0.000013256 0.000005264 -0.000019429 4 6 0.000080808 0.000014034 -0.000039154 5 6 0.000734934 -0.000038596 0.000346210 6 6 0.000227244 -0.000180550 -0.000280272 7 6 -0.000066325 -0.000152609 -0.000458840 8 1 0.000083950 -0.000007508 0.000038099 9 1 0.000001677 -0.000029071 -0.000057852 10 1 -0.000037988 -0.000017425 -0.000080204 11 8 -0.000329306 -0.001391377 -0.000309818 12 8 -0.002277981 0.000190643 -0.002370707 13 16 -0.003574220 0.000545809 -0.002993414 14 6 0.001363264 0.000134726 0.002140446 15 1 0.000138270 0.000016864 0.000256324 16 1 0.000089528 0.000037948 0.000090077 17 6 0.001823998 0.000477883 0.001973410 18 1 0.000248987 0.000001609 0.000321631 19 1 0.000115901 0.000052186 0.000065411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574220 RMS 0.000958135 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007529711 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 = 0.26938 NET REACTION COORDINATE UP TO THIS POINT = 2.15489 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649739 -0.605969 0.696904 2 6 0 0.965107 0.835272 0.568866 3 1 0 1.381023 -2.615295 0.238766 4 6 0 1.620546 -1.557268 0.135933 5 6 0 2.212579 1.198926 -0.116895 6 6 0 3.067113 0.269019 -0.588522 7 6 0 2.764121 -1.147996 -0.450110 8 1 0 2.416384 2.265410 -0.221978 9 1 0 3.996726 0.538585 -1.085664 10 1 0 3.494064 -1.856100 -0.841699 11 8 0 -3.221923 -0.697258 -0.160616 12 8 0 -1.516262 1.183496 -0.645365 13 16 0 -2.005885 -0.153525 -0.648599 14 6 0 -0.495222 -1.056399 1.255204 15 1 0 -0.752131 -2.105406 1.307923 16 1 0 -1.173426 -0.441037 1.831658 17 6 0 0.129591 1.803146 0.998583 18 1 0 0.308005 2.855967 0.823498 19 1 0 -0.783890 1.622208 1.548405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480887 0.000000 3 H 2.186791 3.491184 0.000000 4 C 1.470416 2.518189 1.089664 0.000000 5 C 2.522377 1.469251 3.919982 2.830376 0.000000 6 C 2.874304 2.465486 3.441885 2.439819 1.348105 7 C 2.465775 2.864981 2.130840 1.348597 2.433777 8 H 3.494310 2.185620 5.010543 3.921011 1.090857 9 H 3.961045 3.466440 4.306156 3.395752 2.134887 10 H 3.467032 3.953328 2.491732 2.134277 3.391272 11 O 3.966540 4.517965 5.002548 4.927176 5.755974 12 O 3.113749 2.784386 4.858679 4.238134 3.766136 13 S 3.011216 3.359573 4.280055 3.966987 4.461756 14 C 1.351119 2.486370 2.642650 2.445427 3.781710 15 H 2.141704 3.484638 2.439964 2.702519 4.662427 16 H 2.153787 2.792298 3.713477 3.453655 4.236905 17 C 2.483022 1.348897 4.654677 3.776174 2.438896 18 H 3.481064 2.140053 5.606067 4.655335 2.693980 19 H 2.783005 2.153544 4.935426 4.229119 3.454159 6 7 8 9 10 6 C 0.000000 7 C 1.455642 0.000000 8 H 2.131521 3.438649 0.000000 9 H 1.088115 2.183529 2.495067 0.000000 10 H 2.182318 1.089757 4.304915 2.459004 0.000000 11 O 6.377207 6.009966 6.369590 7.381864 6.849181 12 O 4.674059 4.878079 4.100671 5.568017 5.863537 13 S 5.090919 4.876610 5.058628 6.058166 5.760685 14 C 4.224487 3.679647 4.657675 5.310483 4.577219 15 H 4.880679 4.046152 5.611072 5.938989 4.765837 16 H 4.933926 4.605489 4.942572 6.016718 5.561897 17 C 3.674437 4.212920 2.633037 4.571426 5.300603 18 H 4.037175 4.866857 2.426322 4.756240 5.926839 19 H 4.607364 4.925086 3.713451 5.564786 6.009335 11 12 13 14 15 11 O 0.000000 12 O 2.584859 0.000000 13 S 1.418634 1.423855 0.000000 14 C 3.093287 3.109954 2.592634 0.000000 15 H 3.199900 3.900783 3.034752 1.081295 0.000000 16 H 2.868998 2.981994 2.631982 1.082095 1.794969 17 C 4.339171 2.407356 3.331970 2.938237 4.018694 18 H 5.104339 2.877962 4.071633 4.017231 5.096448 19 H 3.774213 2.354032 3.077877 2.710024 3.735499 16 17 18 19 16 H 0.000000 17 C 2.725477 0.000000 18 H 3.752500 1.082090 0.000000 19 H 2.118715 1.081429 1.799968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862975 0.6624631 0.5769564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8073688502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783952830744E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555829 0.000156014 0.000644764 2 6 0.000833316 0.000179591 0.000714763 3 1 -0.000013891 0.000006448 -0.000016005 4 6 0.000075595 0.000023501 -0.000020143 5 6 0.000738514 -0.000046916 0.000367509 6 6 0.000224959 -0.000182268 -0.000264710 7 6 -0.000086019 -0.000149351 -0.000467977 8 1 0.000085763 -0.000008521 0.000043676 9 1 0.000002500 -0.000028779 -0.000054098 10 1 -0.000042043 -0.000016976 -0.000082322 11 8 -0.000290517 -0.001365262 -0.000308828 12 8 -0.002149311 0.000203779 -0.002155144 13 16 -0.003386541 0.000507455 -0.002785240 14 6 0.001245162 0.000202201 0.001937402 15 1 0.000122978 0.000023180 0.000230501 16 1 0.000086905 0.000041987 0.000090956 17 6 0.001667081 0.000408713 0.001772631 18 1 0.000219529 0.000000345 0.000278643 19 1 0.000110191 0.000044861 0.000073622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386541 RMS 0.000894419 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006724043 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.42427 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653589 -0.604920 0.701718 2 6 0 0.971009 0.836819 0.574157 3 1 0 1.379812 -2.614843 0.237485 4 6 0 1.621214 -1.557119 0.135756 5 6 0 2.218124 1.198581 -0.114186 6 6 0 3.068775 0.267751 -0.590423 7 6 0 2.763348 -1.149189 -0.453550 8 1 0 2.423947 2.264807 -0.217919 9 1 0 3.997263 0.536064 -1.090391 10 1 0 3.490524 -1.857856 -0.849149 11 8 0 -3.223592 -0.704811 -0.162260 12 8 0 -1.527939 1.184425 -0.656727 13 16 0 -2.014883 -0.152023 -0.656061 14 6 0 -0.486212 -1.054740 1.268924 15 1 0 -0.742523 -2.103531 1.326531 16 1 0 -1.166933 -0.436351 1.838664 17 6 0 0.141638 1.805712 1.011078 18 1 0 0.326292 2.858894 0.845608 19 1 0 -0.775760 1.625061 1.554179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481768 0.000000 3 H 2.186939 3.492053 0.000000 4 C 1.470814 2.519107 1.089680 0.000000 5 C 2.523111 1.469689 3.920286 2.830664 0.000000 6 C 2.874771 2.465909 3.442001 2.439860 1.347907 7 C 2.466163 2.865814 2.130690 1.348391 2.434022 8 H 3.495029 2.185763 5.010847 3.921298 1.090853 9 H 3.961522 3.466899 4.306102 3.395653 2.134769 10 H 3.467455 3.954115 2.491768 2.134198 3.391310 11 O 3.973533 4.529196 4.999935 4.928224 5.765197 12 O 3.131484 2.807249 4.867141 4.249854 3.785174 13 S 3.028105 3.377395 4.288107 3.977747 4.476172 14 C 1.350261 2.486803 2.641938 2.444933 3.782047 15 H 2.141344 3.485386 2.439624 2.702547 4.663158 16 H 2.152989 2.791189 3.714231 3.453951 4.236182 17 C 2.483735 1.348151 4.655408 3.776766 2.438570 18 H 3.482216 2.139657 5.607273 4.656380 2.693858 19 H 2.782542 2.152434 4.935277 4.228910 3.453791 6 7 8 9 10 6 C 0.000000 7 C 1.455933 0.000000 8 H 2.131383 3.438907 0.000000 9 H 1.088141 2.183619 2.495012 0.000000 10 H 2.182434 1.089721 4.304926 2.458827 0.000000 11 O 6.381464 6.010472 6.380942 7.385253 6.846948 12 O 4.687693 4.888986 4.120337 5.579991 5.871752 13 S 5.101382 4.885371 5.073090 6.066961 5.766859 14 C 4.224226 3.679059 4.658231 5.310233 4.576643 15 H 4.880951 4.046058 5.611972 5.939237 4.765777 16 H 4.933299 4.605376 4.941680 6.016135 5.562097 17 C 3.673998 4.213068 2.632515 4.570998 5.300681 18 H 4.037006 4.867420 2.425734 4.756013 5.927250 19 H 4.606740 4.924706 3.713183 5.564298 6.008983 11 12 13 14 15 11 O 0.000000 12 O 2.586301 0.000000 13 S 1.417883 1.422396 0.000000 14 C 3.108695 3.131642 2.618644 0.000000 15 H 3.213817 3.919291 3.059077 1.081192 0.000000 16 H 2.881946 2.997368 2.650191 1.081845 1.794963 17 C 4.359383 2.440299 3.355989 2.939874 4.020376 18 H 5.130056 2.915310 4.098992 4.019438 5.098952 19 H 3.790297 2.376561 3.094934 2.710450 3.735683 16 17 18 19 16 H 0.000000 17 C 2.724721 0.000000 18 H 3.751602 1.081975 0.000000 19 H 2.117397 1.081301 1.799704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735932 0.6589730 0.5751126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4160854958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827112857587E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000549121 0.000161443 0.000630030 2 6 0.000817921 0.000166039 0.000692107 3 1 -0.000014226 0.000007311 -0.000012854 4 6 0.000069479 0.000030416 -0.000004304 5 6 0.000732409 -0.000053406 0.000379657 6 6 0.000219661 -0.000180954 -0.000245800 7 6 -0.000102248 -0.000144601 -0.000466710 8 1 0.000086303 -0.000009501 0.000047643 9 1 0.000003206 -0.000028212 -0.000049873 10 1 -0.000045076 -0.000016057 -0.000082409 11 8 -0.000250520 -0.001319617 -0.000304429 12 8 -0.002025451 0.000211726 -0.001942419 13 16 -0.003174422 0.000460569 -0.002567664 14 6 0.001126411 0.000249047 0.001736270 15 1 0.000107737 0.000027299 0.000204205 16 1 0.000083054 0.000044123 0.000089514 17 6 0.001519346 0.000354531 0.001580366 18 1 0.000193158 0.000000666 0.000238953 19 1 0.000104138 0.000039178 0.000077717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174422 RMS 0.000828891 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006106800 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.69366 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657717 -0.603717 0.706777 2 6 0 0.977296 0.838350 0.579683 3 1 0 1.378478 -2.614298 0.236364 4 6 0 1.621857 -1.556912 0.135693 5 6 0 2.224028 1.198180 -0.111159 6 6 0 3.070548 0.266361 -0.592335 7 6 0 2.762417 -1.150422 -0.457246 8 1 0 2.432151 2.264114 -0.213209 9 1 0 3.997917 0.533376 -1.095118 10 1 0 3.486524 -1.859731 -0.857207 11 8 0 -3.225182 -0.712707 -0.164001 12 8 0 -1.539878 1.185510 -0.667815 13 16 0 -2.023996 -0.150557 -0.663512 14 6 0 -0.477419 -1.052629 1.282240 15 1 0 -0.733417 -2.101139 1.344373 16 1 0 -1.160083 -0.431343 1.846053 17 6 0 0.153521 1.808170 1.023152 18 1 0 0.343794 2.861551 0.866242 19 1 0 -0.767113 1.627879 1.560661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482511 0.000000 3 H 2.187058 3.492791 0.000000 4 C 1.471151 2.519894 1.089694 0.000000 5 C 2.523724 1.470061 3.920551 2.830915 0.000000 6 C 2.875148 2.466272 3.442098 2.439888 1.347744 7 C 2.466495 2.866547 2.130567 1.348217 2.434250 8 H 3.495632 2.185883 5.011113 3.921550 1.090846 9 H 3.961911 3.467292 4.306061 3.395565 2.134672 10 H 3.467819 3.954809 2.491812 2.134135 3.391357 11 O 3.980834 4.540888 4.997002 4.929127 5.774788 12 O 3.149644 2.830713 4.875744 4.261815 3.804867 13 S 3.045428 3.395766 4.296118 3.988585 4.491091 14 C 1.349523 2.487083 2.641405 2.444551 3.782263 15 H 2.141041 3.485955 2.439491 2.702667 4.663749 16 H 2.152223 2.790019 3.714928 3.454190 4.235355 17 C 2.484251 1.347525 4.655940 3.777217 2.438391 18 H 3.483110 2.139342 5.608230 4.657248 2.693955 19 H 2.781956 2.151427 4.934915 4.228546 3.453483 6 7 8 9 10 6 C 0.000000 7 C 1.456182 0.000000 8 H 2.131269 3.439141 0.000000 9 H 1.088165 2.183693 2.494963 0.000000 10 H 2.182535 1.089687 4.304943 2.458675 0.000000 11 O 6.385786 6.010735 6.392910 7.388698 6.844209 12 O 4.701761 4.900067 4.140902 5.592409 5.879972 13 S 5.112071 4.894081 5.088286 6.075976 5.772749 14 C 4.223959 3.678575 4.658621 5.309979 4.576188 15 H 4.881193 4.046054 5.612693 5.939470 4.765830 16 H 4.932623 4.605244 4.940668 6.015492 5.562272 17 C 3.673693 4.213215 2.632229 4.570728 5.300769 18 H 4.037034 4.867986 2.425568 4.756043 5.927692 19 H 4.606166 4.924275 3.713045 5.563866 6.008572 11 12 13 14 15 11 O 0.000000 12 O 2.587915 0.000000 13 S 1.417170 1.421078 0.000000 14 C 3.123677 3.152903 2.644160 0.000000 15 H 3.226736 3.937174 3.082525 1.081096 0.000000 16 H 2.895534 3.012971 2.668914 1.081625 1.794978 17 C 4.379473 2.472787 3.379797 2.940982 4.021509 18 H 5.155027 2.951383 4.125453 4.020975 5.100714 19 H 3.807217 2.399783 3.112801 2.710454 3.735437 16 17 18 19 16 H 0.000000 17 C 2.723626 0.000000 18 H 3.750310 1.081867 0.000000 19 H 2.115719 1.081197 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611853 0.6554606 0.5732372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0277330870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866868090981E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534076 0.000163471 0.000606235 2 6 0.000793702 0.000153722 0.000662908 3 1 -0.000014391 0.000007935 -0.000010184 4 6 0.000062517 0.000035475 0.000007554 5 6 0.000718519 -0.000058530 0.000383424 6 6 0.000212591 -0.000177392 -0.000224677 7 6 -0.000114254 -0.000138780 -0.000456057 8 1 0.000085713 -0.000010466 0.000050033 9 1 0.000003811 -0.000027445 -0.000045429 10 1 -0.000047034 -0.000014826 -0.000080636 11 8 -0.000211505 -0.001260907 -0.000297134 12 8 -0.001909599 0.000215803 -0.001740648 13 16 -0.002952177 0.000408913 -0.002352359 14 6 0.001012479 0.000278286 0.001545537 15 1 0.000093419 0.000029590 0.000178994 16 1 0.000078451 0.000044695 0.000086522 17 6 0.001385118 0.000313609 0.001403325 18 1 0.000170469 0.000001799 0.000203916 19 1 0.000098092 0.000035050 0.000078675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952177 RMS 0.000764549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005664264 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 = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 2.96305 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662079 -0.602373 0.712035 2 6 0 0.983931 0.839876 0.585411 3 1 0 1.377015 -2.613668 0.235384 4 6 0 1.622464 -1.556652 0.135725 5 6 0 2.230271 1.197722 -0.107843 6 6 0 3.072431 0.264855 -0.594236 7 6 0 2.761338 -1.151692 -0.461151 8 1 0 2.440965 2.263330 -0.207910 9 1 0 3.998696 0.530525 -1.099807 10 1 0 3.482107 -1.861712 -0.865765 11 8 0 -3.226679 -0.720901 -0.165832 12 8 0 -1.552130 1.186743 -0.678615 13 16 0 -2.033185 -0.149145 -0.670935 14 6 0 -0.468853 -1.050132 1.295126 15 1 0 -0.724835 -2.098304 1.361365 16 1 0 -1.152946 -0.426076 1.853753 17 6 0 0.165298 1.810581 1.034820 18 1 0 0.360658 2.864030 0.885486 19 1 0 -0.758005 1.630740 1.567715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483140 0.000000 3 H 2.187153 3.493422 0.000000 4 C 1.471435 2.520573 1.089707 0.000000 5 C 2.524236 1.470381 3.920783 2.831135 0.000000 6 C 2.875452 2.466586 3.442179 2.439904 1.347609 7 C 2.466781 2.867196 2.130466 1.348068 2.434461 8 H 3.496139 2.185985 5.011348 3.921771 1.090838 9 H 3.962227 3.467631 4.306030 3.395485 2.134589 10 H 3.468133 3.955423 2.491863 2.134084 3.391412 11 O 3.988376 4.552981 4.993750 4.929869 5.784703 12 O 3.168211 2.854765 4.884506 4.274039 3.825240 13 S 3.063082 3.414610 4.304039 3.999444 4.506460 14 C 1.348885 2.487249 2.641008 2.444255 3.782386 15 H 2.140787 3.486386 2.439509 2.702849 4.664227 16 H 2.151492 2.788830 3.715559 3.454378 4.234471 17 C 2.484619 1.346996 4.656322 3.777561 2.438317 18 H 3.483803 2.139091 5.608991 4.657974 2.694204 19 H 2.781298 2.150518 4.934411 4.228084 3.453229 6 7 8 9 10 6 C 0.000000 7 C 1.456398 0.000000 8 H 2.131173 3.439352 0.000000 9 H 1.088186 2.183755 2.494919 0.000000 10 H 2.182625 1.089655 4.304965 2.458543 0.000000 11 O 6.390151 6.010753 6.405436 7.392187 6.840992 12 O 4.716307 4.911372 4.162380 5.605327 5.888263 13 S 5.122948 4.902710 5.104160 6.085185 5.778347 14 C 4.223692 3.678173 4.658883 5.309724 4.575827 15 H 4.881406 4.046114 5.613267 5.939684 4.765967 16 H 4.931921 4.605098 4.939591 6.014817 5.562423 17 C 3.673488 4.213362 2.632114 4.570571 5.300866 18 H 4.037201 4.868543 2.425703 4.756254 5.928149 19 H 4.605639 4.923820 3.713007 5.563483 6.008127 11 12 13 14 15 11 O 0.000000 12 O 2.589627 0.000000 13 S 1.416497 1.419884 0.000000 14 C 3.138216 3.173760 2.669141 0.000000 15 H 3.238641 3.954424 3.105036 1.081008 0.000000 16 H 2.909642 3.028765 2.688041 1.081431 1.795013 17 C 4.399487 2.504914 3.403448 2.941698 4.022232 18 H 5.179382 2.986379 4.151163 4.022009 5.101912 19 H 3.824887 2.423586 3.131394 2.710164 3.734896 16 17 18 19 16 H 0.000000 17 C 2.722326 0.000000 18 H 3.748778 1.081767 0.000000 19 H 2.113833 1.081114 1.799401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490682 0.6519361 0.5713302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6423924831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903389329056E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512339 0.000162979 0.000575190 2 6 0.000762934 0.000142766 0.000628816 3 1 -0.000014497 0.000008387 -0.000008115 4 6 0.000054712 0.000039187 0.000015174 5 6 0.000698485 -0.000062543 0.000379715 6 6 0.000204815 -0.000172293 -0.000202160 7 6 -0.000121800 -0.000132253 -0.000437491 8 1 0.000084146 -0.000011401 0.000050952 9 1 0.000004364 -0.000026549 -0.000040923 10 1 -0.000047940 -0.000013432 -0.000077298 11 8 -0.000174697 -0.001194540 -0.000287504 12 8 -0.001802607 0.000216902 -0.001554429 13 16 -0.002730286 0.000355952 -0.002146659 14 6 0.000906577 0.000293753 0.001370012 15 1 0.000080488 0.000030507 0.000155807 16 1 0.000073500 0.000044103 0.000082589 17 6 0.001265757 0.000283126 0.001244881 18 1 0.000151409 0.000003178 0.000173950 19 1 0.000092303 0.000032172 0.000077491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730286 RMS 0.000703245 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005384925 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 3.23245 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666624 -0.600898 0.717436 2 6 0 0.990873 0.841408 0.591305 3 1 0 1.375409 -2.612954 0.234507 4 6 0 1.623022 -1.556340 0.135828 5 6 0 2.236830 1.197206 -0.104277 6 6 0 3.074426 0.263240 -0.596100 7 6 0 2.760130 -1.152996 -0.465208 8 1 0 2.450344 2.262450 -0.202105 9 1 0 3.999613 0.527512 -1.104414 10 1 0 3.477330 -1.863789 -0.874693 11 8 0 -3.228073 -0.729355 -0.167744 12 8 0 -1.564734 1.188119 -0.689119 13 16 0 -2.042417 -0.147803 -0.678318 14 6 0 -0.460518 -1.047310 1.307571 15 1 0 -0.716773 -2.095093 1.377473 16 1 0 -1.145579 -0.420607 1.861704 17 6 0 0.177026 1.812998 1.046112 18 1 0 0.377042 2.866406 0.903472 19 1 0 -0.748473 1.633717 1.575238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483675 0.000000 3 H 2.187228 3.493965 0.000000 4 C 1.471677 2.521164 1.089718 0.000000 5 C 2.524665 1.470657 3.920987 2.831329 0.000000 6 C 2.875694 2.466860 3.442247 2.439910 1.347497 7 C 2.467027 2.867775 2.130383 1.347940 2.434659 8 H 3.496566 2.186073 5.011555 3.921966 1.090828 9 H 3.962481 3.467926 4.306006 3.395412 2.134519 10 H 3.468405 3.955971 2.491917 2.134042 3.391470 11 O 3.996087 4.565409 4.990170 4.930434 5.794896 12 O 3.187152 2.879379 4.893432 4.286535 3.846298 13 S 3.080962 3.433851 4.311816 4.010269 4.522226 14 C 1.348330 2.487334 2.640707 2.444020 3.782440 15 H 2.140575 3.486712 2.439626 2.703069 4.664610 16 H 2.150799 2.787656 3.716118 3.454518 4.233567 17 C 2.484880 1.346546 4.656595 3.777825 2.438316 18 H 3.484345 2.138891 5.609602 4.658586 2.694550 19 H 2.780617 2.149699 4.933827 4.227571 3.453020 6 7 8 9 10 6 C 0.000000 7 C 1.456585 0.000000 8 H 2.131091 3.439544 0.000000 9 H 1.088207 2.183807 2.494876 0.000000 10 H 2.182705 1.089624 4.304988 2.458429 0.000000 11 O 6.394546 6.010534 6.418450 7.395709 6.837335 12 O 4.731370 4.922946 4.184761 5.618793 5.896693 13 S 5.133985 4.911240 5.120645 6.094566 5.783665 14 C 4.223427 3.677837 4.659051 5.309473 4.575540 15 H 4.881590 4.046217 5.613723 5.939876 4.766157 16 H 4.931216 4.604940 4.938499 6.014133 5.562547 17 C 3.673355 4.213506 2.632115 4.570494 5.300968 18 H 4.037458 4.869084 2.426035 4.756580 5.928608 19 H 4.605157 4.923361 3.713043 5.563142 6.007672 11 12 13 14 15 11 O 0.000000 12 O 2.591376 0.000000 13 S 1.415863 1.418797 0.000000 14 C 3.152302 3.194246 2.693562 0.000000 15 H 3.249548 3.971060 3.126587 1.080927 0.000000 16 H 2.924169 3.044731 2.707481 1.081262 1.795065 17 C 4.419468 2.536775 3.427000 2.942140 4.022668 18 H 5.203254 3.020512 4.176278 4.022682 5.102703 19 H 3.843242 2.447887 3.150654 2.709699 3.734186 16 17 18 19 16 H 0.000000 17 C 2.720932 0.000000 18 H 3.747137 1.081674 0.000000 19 H 2.111872 1.081048 1.799326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372367 0.6484078 0.5693921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2601032870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000473 0.000108 0.000446 Rot= 1.000000 -0.000044 -0.000068 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936902685578E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485737 0.000160662 0.000538931 2 6 0.000727705 0.000133137 0.000591429 3 1 -0.000014619 0.000008721 -0.000006676 4 6 0.000046114 0.000041892 0.000018797 5 6 0.000673700 -0.000065558 0.000369591 6 6 0.000197116 -0.000166267 -0.000178932 7 6 -0.000125079 -0.000125324 -0.000412789 8 1 0.000081760 -0.000012262 0.000050571 9 1 0.000004916 -0.000025581 -0.000036452 10 1 -0.000047870 -0.000012004 -0.000072764 11 8 -0.000140703 -0.001124808 -0.000276098 12 8 -0.001704055 0.000215699 -0.001385911 13 16 -0.002515991 0.000304538 -0.001954758 14 6 0.000810281 0.000299228 0.001211905 15 1 0.000069118 0.000030493 0.000135098 16 1 0.000068517 0.000042728 0.000078148 17 6 0.001160875 0.000260085 0.001106024 18 1 0.000135568 0.000004450 0.000148869 19 1 0.000086909 0.000030170 0.000075018 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515991 RMS 0.000646026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005250073 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 3.50185 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671305 -0.599301 0.722921 2 6 0 0.998082 0.842951 0.597320 3 1 0 1.373641 -2.612160 0.233688 4 6 0 1.623515 -1.555978 0.135972 5 6 0 2.243672 1.196631 -0.100506 6 6 0 3.076539 0.261522 -0.597898 7 6 0 2.758814 -1.154333 -0.469355 8 1 0 2.460228 2.261472 -0.195894 9 1 0 4.000684 0.524342 -1.108894 10 1 0 3.472259 -1.865952 -0.883856 11 8 0 -3.229351 -0.738032 -0.169725 12 8 0 -1.577719 1.189631 -0.699327 13 16 0 -2.051664 -0.146544 -0.685650 14 6 0 -0.452415 -1.044212 1.319575 15 1 0 -0.709218 -2.091565 1.392698 16 1 0 -1.138026 -0.414981 1.869861 17 6 0 0.188753 1.815458 1.057067 18 1 0 0.393089 2.868734 0.920352 19 1 0 -0.738545 1.636859 1.583158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484133 0.000000 3 H 2.187288 3.494434 0.000000 4 C 1.471884 2.521680 1.089728 0.000000 5 C 2.525023 1.470900 3.921165 2.831497 0.000000 6 C 2.875887 2.467101 3.442302 2.439907 1.347403 7 C 2.467240 2.868294 2.130313 1.347829 2.434841 8 H 3.496925 2.186152 5.011737 3.922135 1.090817 9 H 3.962687 3.468184 4.305987 3.395343 2.134458 10 H 3.468642 3.956462 2.491972 2.134007 3.391530 11 O 4.003896 4.578107 4.986245 4.930801 5.805317 12 O 3.206428 2.904520 4.902516 4.299302 3.868032 13 S 3.098971 3.453414 4.319393 4.021008 4.538328 14 C 1.347846 2.487364 2.640473 2.443830 3.782445 15 H 2.140397 3.486960 2.439801 2.703305 4.664917 16 H 2.150146 2.786524 3.716603 3.454614 4.232674 17 C 2.485069 1.346161 4.656792 3.778033 2.438363 18 H 3.484774 2.138729 5.610097 4.659106 2.694947 19 H 2.779945 2.148963 4.933211 4.227042 3.452846 6 7 8 9 10 6 C 0.000000 7 C 1.456749 0.000000 8 H 2.131020 3.439718 0.000000 9 H 1.088226 2.183850 2.494834 0.000000 10 H 2.182776 1.089595 4.305012 2.458329 0.000000 11 O 6.398960 6.010092 6.431875 7.399260 6.833284 12 O 4.746977 4.934833 4.208005 5.632845 5.905329 13 S 5.145161 4.919666 5.137662 6.104108 5.788728 14 C 4.223169 3.677551 4.659150 5.309229 4.575306 15 H 4.881746 4.046342 5.614084 5.940043 4.766377 16 H 4.930523 4.604773 4.937427 6.013457 5.562644 17 C 3.673273 4.213648 2.632193 4.570469 5.301072 18 H 4.037764 4.869600 2.426486 4.756969 5.929056 19 H 4.604718 4.922914 3.713128 5.562835 6.007222 11 12 13 14 15 11 O 0.000000 12 O 2.593116 0.000000 13 S 1.415269 1.417806 0.000000 14 C 3.165933 3.214394 2.717412 0.000000 15 H 3.259493 3.987119 3.147189 1.080853 0.000000 16 H 2.939033 3.060856 2.727165 1.081115 1.795131 17 C 4.439455 2.568463 3.450504 2.942399 4.022913 18 H 5.226768 3.053986 4.200948 4.023108 5.103210 19 H 3.862230 2.472643 3.170536 2.709149 3.733401 16 17 18 19 16 H 0.000000 17 C 2.719528 0.000000 18 H 3.745486 1.081589 0.000000 19 H 2.109936 1.080996 1.799284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256865 0.6448830 0.5674238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8809014946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967656900076E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456052 0.000157063 0.000499548 2 6 0.000689816 0.000124677 0.000552223 3 1 -0.000014793 0.000008976 -0.000005824 4 6 0.000036933 0.000043790 0.000019067 5 6 0.000645389 -0.000067624 0.000354279 6 6 0.000189951 -0.000159797 -0.000155649 7 6 -0.000124587 -0.000118247 -0.000383835 8 1 0.000078719 -0.000013001 0.000049106 9 1 0.000005495 -0.000024587 -0.000032098 10 1 -0.000046958 -0.000010636 -0.000067432 11 8 -0.000109617 -0.001054809 -0.000263488 12 8 -0.001613032 0.000212620 -0.001235573 13 16 -0.002313941 0.000256817 -0.001778646 14 6 0.000724066 0.000297903 0.001071588 15 1 0.000059290 0.000029907 0.000116981 16 1 0.000063708 0.000040897 0.000073545 17 6 0.001069109 0.000241908 0.000986125 18 1 0.000122423 0.000005443 0.000128176 19 1 0.000081976 0.000028701 0.000071906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313941 RMS 0.000593376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005236558 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 3.77125 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676076 -0.597590 0.728435 2 6 0 1.005518 0.844511 0.603413 3 1 0 1.371691 -2.611287 0.232871 4 6 0 1.623928 -1.555566 0.136127 5 6 0 2.250764 1.196000 -0.096582 6 6 0 3.078775 0.259706 -0.599604 7 6 0 2.757417 -1.155699 -0.473533 8 1 0 2.470548 2.260396 -0.189385 9 1 0 4.001927 0.521019 -1.113200 10 1 0 3.466962 -1.868193 -0.893121 11 8 0 -3.230505 -0.746904 -0.171762 12 8 0 -1.591101 1.191275 -0.709245 13 16 0 -2.060904 -0.145374 -0.692925 14 6 0 -0.444539 -1.040877 1.331145 15 1 0 -0.702144 -2.087766 1.407070 16 1 0 -1.130321 -0.409230 1.878192 17 6 0 0.200521 1.817982 1.067733 18 1 0 0.408922 2.871052 0.936286 19 1 0 -0.728236 1.640195 1.591436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484526 0.000000 3 H 2.187336 3.494842 0.000000 4 C 1.472063 2.522133 1.089738 0.000000 5 C 2.525323 1.471113 3.921319 2.831641 0.000000 6 C 2.876040 2.467314 3.442347 2.439897 1.347323 7 C 2.467426 2.868763 2.130254 1.347731 2.435010 8 H 3.497228 2.186223 5.011894 3.922281 1.090805 9 H 3.962851 3.468411 4.305971 3.395277 2.134405 10 H 3.468850 3.956903 2.492028 2.133978 3.391591 11 O 4.011736 4.591012 4.981954 4.930948 5.815912 12 O 3.225997 2.930145 4.911741 4.312331 3.890412 13 S 3.117021 3.473228 4.326723 4.031619 4.554711 14 C 1.347421 2.487358 2.640282 2.443671 3.782417 15 H 2.140248 3.487151 2.440002 2.703542 4.665163 16 H 2.149533 2.785451 3.717015 3.454672 4.231811 17 C 2.485209 1.345830 4.656936 3.778201 2.438439 18 H 3.485118 2.138597 5.610504 4.659553 2.695366 19 H 2.779307 2.148303 4.932595 4.226522 3.452702 6 7 8 9 10 6 C 0.000000 7 C 1.456892 0.000000 8 H 2.130957 3.439874 0.000000 9 H 1.088244 2.183887 2.494793 0.000000 10 H 2.182841 1.089567 4.305036 2.458242 0.000000 11 O 6.403384 6.009442 6.445631 7.402838 6.828888 12 O 4.763149 4.947066 4.232052 5.647512 5.914233 13 S 5.156461 4.927992 5.155127 6.113807 5.793572 14 C 4.222920 3.677305 4.659200 5.308993 4.575112 15 H 4.881876 4.046477 5.614370 5.940185 4.766606 16 H 4.929851 4.604599 4.936398 6.012800 5.562711 17 C 3.673225 4.213786 2.632318 4.570478 5.301176 18 H 4.038093 4.870086 2.427001 4.757387 5.929484 19 H 4.604317 4.922489 3.713245 5.562558 6.006787 11 12 13 14 15 11 O 0.000000 12 O 2.594816 0.000000 13 S 1.414714 1.416902 0.000000 14 C 3.179112 3.234239 2.740697 0.000000 15 H 3.268521 4.002642 3.166874 1.080787 0.000000 16 H 2.954168 3.077136 2.747043 1.080988 1.795209 17 C 4.459476 2.600062 3.474007 2.942543 4.023036 18 H 5.250029 3.086991 4.225304 4.023369 5.103526 19 H 3.881812 2.497839 3.191014 2.708576 3.732608 16 17 18 19 16 H 0.000000 17 C 2.718171 0.000000 18 H 3.743889 1.081511 0.000000 19 H 2.108090 1.080954 1.799266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144134 0.6413676 0.5654269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5048410275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995902951371E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 0.000424876 0.000152553 0.000458967 2 6 0.000650746 0.000117195 0.000512562 3 1 -0.000015010 0.000009178 -0.000005445 4 6 0.000027473 0.000045018 0.000016866 5 6 0.000614616 -0.000068790 0.000335108 6 6 0.000183459 -0.000153237 -0.000132971 7 6 -0.000121029 -0.000111215 -0.000352460 8 1 0.000075188 -0.000013570 0.000046803 9 1 0.000006101 -0.000023598 -0.000027940 10 1 -0.000045363 -0.000009391 -0.000061671 11 8 -0.000081308 -0.000986621 -0.000250184 12 8 -0.001528499 0.000208022 -0.001102801 13 16 -0.002126701 0.000214153 -0.001618888 14 6 0.000647676 0.000292202 0.000948360 15 1 0.000050886 0.000029007 0.000101356 16 1 0.000059207 0.000038835 0.000068964 17 6 0.000988726 0.000226659 0.000883560 18 1 0.000111445 0.000006099 0.000111232 19 1 0.000077508 0.000027502 0.000068584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126701 RMS 0.000545404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005314423 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 = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 4.04065 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680898 -0.595774 0.733926 2 6 0 1.013144 0.846088 0.609544 3 1 0 1.369538 -2.610336 0.232007 4 6 0 1.624246 -1.555107 0.136267 5 6 0 2.258068 1.195312 -0.092555 6 6 0 3.081139 0.257797 -0.601194 7 6 0 2.755967 -1.157092 -0.477687 8 1 0 2.481230 2.259222 -0.182690 9 1 0 4.003358 0.517547 -1.117291 10 1 0 3.461507 -1.870505 -0.902367 11 8 0 -3.231522 -0.755947 -0.173844 12 8 0 -1.604885 1.193044 -0.718883 13 16 0 -2.070122 -0.144295 -0.700139 14 6 0 -0.436884 -1.037338 1.342299 15 1 0 -0.695525 -2.083732 1.420633 16 1 0 -1.122487 -0.403377 1.886668 17 6 0 0.212362 1.820581 1.078160 18 1 0 0.424641 2.873380 0.951427 19 1 0 -0.717554 1.643736 1.600054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484865 0.000000 3 H 2.187375 3.495199 0.000000 4 C 1.472217 2.522534 1.089748 0.000000 5 C 2.525574 1.471304 3.921451 2.831765 0.000000 6 C 2.876159 2.467504 3.442381 2.439879 1.347254 7 C 2.467589 2.869187 2.130203 1.347645 2.435166 8 H 3.497482 2.186288 5.012028 3.922405 1.090793 9 H 3.962982 3.468613 4.305956 3.395214 2.134359 10 H 3.469031 3.957301 2.492084 2.133954 3.391650 11 O 4.019544 4.604064 4.977272 4.930853 5.826630 12 O 3.245817 2.956210 4.921086 4.325610 3.913400 13 S 3.135042 3.493231 4.333765 4.042069 4.571317 14 C 1.347046 2.487329 2.640120 2.443533 3.782366 15 H 2.140123 3.487300 2.440211 2.703771 4.665359 16 H 2.148960 2.784444 3.717360 3.454697 4.230991 17 C 2.485316 1.345544 4.657044 3.778340 2.438534 18 H 3.485399 2.138489 5.610842 4.659940 2.695787 19 H 2.778713 2.147712 4.932001 4.226026 3.452584 6 7 8 9 10 6 C 0.000000 7 C 1.457019 0.000000 8 H 2.130901 3.440015 0.000000 9 H 1.088262 2.183917 2.494752 0.000000 10 H 2.182900 1.089540 4.305058 2.458167 0.000000 11 O 6.407808 6.008599 6.459633 7.406441 6.824194 12 O 4.779892 4.959672 4.256827 5.662810 5.923455 13 S 5.167878 4.936231 5.172954 6.123660 5.798242 14 C 4.222680 3.677089 4.659215 5.308766 4.574947 15 H 4.881981 4.046613 5.614594 5.940304 4.766834 16 H 4.929207 4.604418 4.935428 6.012168 5.562749 17 C 3.673201 4.213920 2.632472 4.570509 5.301277 18 H 4.038427 4.870540 2.427544 4.757811 5.929886 19 H 4.603954 4.922092 3.713384 5.562308 6.006375 11 12 13 14 15 11 O 0.000000 12 O 2.596455 0.000000 13 S 1.414197 1.416076 0.000000 14 C 3.191845 3.253813 2.763430 0.000000 15 H 3.276684 4.017677 3.185688 1.080728 0.000000 16 H 2.969520 3.093568 2.767076 1.080878 1.795294 17 C 4.479548 2.631645 3.497545 2.942617 4.023085 18 H 5.273119 3.119686 4.249456 4.023522 5.103714 19 H 3.901952 2.523480 3.212069 2.708019 3.731849 16 17 18 19 16 H 0.000000 17 C 2.716891 0.000000 18 H 3.742381 1.081439 0.000000 19 H 2.106368 1.080922 1.799265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034127 0.6378663 0.5634035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1320013964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102188189751E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393524 0.000147398 0.000418849 2 6 0.000611626 0.000110486 0.000473624 3 1 -0.000015235 0.000009346 -0.000005401 4 6 0.000018125 0.000045673 0.000013149 5 6 0.000582316 -0.000069127 0.000313407 6 6 0.000177552 -0.000146805 -0.000111566 7 6 -0.000115196 -0.000104372 -0.000320263 8 1 0.000071322 -0.000013940 0.000043911 9 1 0.000006704 -0.000022629 -0.000024059 10 1 -0.000043264 -0.000008296 -0.000055805 11 8 -0.000055513 -0.000921452 -0.000236642 12 8 -0.001449521 0.000202202 -0.000986311 13 16 -0.001955285 0.000177215 -0.001475160 14 6 0.000580441 0.000283789 0.000840882 15 1 0.000043752 0.000027956 0.000088006 16 1 0.000055072 0.000036684 0.000064518 17 6 0.000917936 0.000213039 0.000796188 18 1 0.000102171 0.000006433 0.000097379 19 1 0.000073473 0.000026400 0.000065294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955285 RMS 0.000501973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005456020 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 4.31006 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685737 -0.593861 0.739355 2 6 0 1.020926 0.847684 0.615677 3 1 0 1.367169 -2.609308 0.231055 4 6 0 1.624462 -1.554602 0.136370 5 6 0 2.265546 1.194570 -0.088474 6 6 0 3.083635 0.255800 -0.602649 7 6 0 2.754487 -1.158511 -0.481769 8 1 0 2.492200 2.257954 -0.175912 9 1 0 4.004988 0.513932 -1.121134 10 1 0 3.455954 -1.872881 -0.911490 11 8 0 -3.232392 -0.765139 -0.175960 12 8 0 -1.619066 1.194931 -0.728255 13 16 0 -2.079308 -0.143303 -0.707292 14 6 0 -0.429440 -1.033620 1.353057 15 1 0 -0.689331 -2.079494 1.433444 16 1 0 -1.114543 -0.397437 1.895272 17 6 0 0.224299 1.823257 1.088395 18 1 0 0.440318 2.875731 0.965914 19 1 0 -0.706506 1.647475 1.609010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485159 0.000000 3 H 2.187406 3.495513 0.000000 4 C 1.472351 2.522889 1.089757 0.000000 5 C 2.525783 1.471475 3.921565 2.831870 0.000000 6 C 2.876250 2.467674 3.442407 2.439855 1.347195 7 C 2.467731 2.869571 2.130160 1.347568 2.435310 8 H 3.497695 2.186349 5.012141 3.922509 1.090781 9 H 3.963086 3.468793 4.305942 3.395152 2.134318 10 H 3.469190 3.957660 2.492139 2.133934 3.391708 11 O 4.027266 4.617206 4.972180 4.930500 5.837416 12 O 3.265850 2.982665 4.930528 4.339122 3.936944 13 S 3.152978 3.513367 4.340493 4.052338 4.588093 14 C 1.346714 2.487287 2.639978 2.443412 3.782300 15 H 2.140019 3.487419 2.440417 2.703988 4.665515 16 H 2.148426 2.783507 3.717645 3.454694 4.230216 17 C 2.485400 1.345296 4.657126 3.778457 2.438639 18 H 3.485631 2.138398 5.611125 4.660278 2.696200 19 H 2.778170 2.147184 4.931439 4.225562 3.452487 6 7 8 9 10 6 C 0.000000 7 C 1.457130 0.000000 8 H 2.130849 3.440142 0.000000 9 H 1.088278 2.183943 2.494711 0.000000 10 H 2.182955 1.089514 4.305078 2.458103 0.000000 11 O 6.412221 6.007576 6.473797 7.410063 6.819243 12 O 4.797201 4.972666 4.282244 5.678741 5.933033 13 S 5.179403 4.944399 5.191059 6.133668 5.802781 14 C 4.222451 3.676898 4.659205 5.308549 4.574803 15 H 4.882064 4.046744 5.614769 5.940401 4.767053 16 H 4.928593 4.604232 4.934521 6.011563 5.562759 17 C 3.673194 4.214049 2.632643 4.570553 5.301375 18 H 4.038756 4.870962 2.428093 4.758228 5.930263 19 H 4.603625 4.921726 3.713536 5.562084 6.005989 11 12 13 14 15 11 O 0.000000 12 O 2.598023 0.000000 13 S 1.413717 1.415320 0.000000 14 C 3.204140 3.273150 2.785636 0.000000 15 H 3.284032 4.032271 3.203689 1.080675 0.000000 16 H 2.985044 3.110156 2.787238 1.080783 1.795385 17 C 4.499678 2.663270 3.521144 2.942647 4.023089 18 H 5.296093 3.152199 4.273488 4.023604 5.103817 19 H 3.922617 2.549583 3.233686 2.707499 3.731141 16 17 18 19 16 H 0.000000 17 C 2.715700 0.000000 18 H 3.740979 1.081372 0.000000 19 H 2.104781 1.080897 1.799275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926785 0.6343833 0.5613562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7624842276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104581800508E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362972 0.000141790 0.000380482 2 6 0.000573292 0.000104380 0.000436307 3 1 -0.000015421 0.000009483 -0.000005540 4 6 0.000009334 0.000045824 0.000008838 5 6 0.000549315 -0.000068751 0.000290418 6 6 0.000171944 -0.000140579 -0.000092013 7 6 -0.000107899 -0.000097833 -0.000288576 8 1 0.000067269 -0.000014110 0.000040672 9 1 0.000007261 -0.000021688 -0.000020520 10 1 -0.000040835 -0.000007355 -0.000050072 11 8 -0.000031941 -0.000859863 -0.000223210 12 8 -0.001375280 0.000195437 -0.000884437 13 16 -0.001799652 0.000146117 -0.001346670 14 6 0.000521505 0.000273734 0.000747553 15 1 0.000037713 0.000026850 0.000076655 16 1 0.000051317 0.000034519 0.000060269 17 6 0.000855075 0.000200253 0.000721711 18 1 0.000094220 0.000006494 0.000086012 19 1 0.000069812 0.000025301 0.000062124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799652 RMS 0.000462800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005640089 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 4.57947 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690570 -0.591860 0.744693 2 6 0 1.028833 0.849295 0.621785 3 1 0 1.364576 -2.608207 0.229989 4 6 0 1.624569 -1.554053 0.136422 5 6 0 2.273160 1.193776 -0.084383 6 6 0 3.086259 0.253721 -0.603961 7 6 0 2.752998 -1.159954 -0.485744 8 1 0 2.503388 2.256597 -0.169140 9 1 0 4.006819 0.510183 -1.124713 10 1 0 3.450357 -1.875316 -0.920410 11 8 0 -3.233101 -0.774462 -0.178098 12 8 0 -1.633631 1.196930 -0.737376 13 16 0 -2.088455 -0.142390 -0.714386 14 6 0 -0.422196 -1.029746 1.363444 15 1 0 -0.683532 -2.075077 1.445564 16 1 0 -1.106502 -0.391423 1.903985 17 6 0 0.236345 1.826004 1.098483 18 1 0 0.456005 2.878104 0.979866 19 1 0 -0.695102 1.651396 1.618305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485415 0.000000 3 H 2.187431 3.495790 0.000000 4 C 1.472468 2.523205 1.089767 0.000000 5 C 2.525957 1.471629 3.921662 2.831959 0.000000 6 C 2.876318 2.467826 3.442426 2.439827 1.347143 7 C 2.467857 2.869922 2.130123 1.347500 2.435443 8 H 3.497873 2.186407 5.012236 3.922594 1.090769 9 H 3.963166 3.468955 4.305928 3.395091 2.134282 10 H 3.469330 3.957986 2.492193 2.133918 3.391764 11 O 4.034858 4.630386 4.966668 4.929873 5.848218 12 O 3.286062 3.009465 4.940051 4.352849 3.960988 13 S 3.170790 3.533592 4.346898 4.062415 4.604990 14 C 1.346419 2.487236 2.639851 2.443303 3.782222 15 H 2.139931 3.487514 2.440614 2.704191 4.665637 16 H 2.147930 2.782638 3.717879 3.454669 4.229490 17 C 2.485469 1.345079 4.657189 3.778560 2.438750 18 H 3.485825 2.138321 5.611365 4.660574 2.696598 19 H 2.777676 2.146711 4.930914 4.225134 3.452411 6 7 8 9 10 6 C 0.000000 7 C 1.457230 0.000000 8 H 2.130803 3.440257 0.000000 9 H 1.088294 2.183965 2.494672 0.000000 10 H 2.183004 1.089489 4.305098 2.458047 0.000000 11 O 6.416606 6.006383 6.488043 7.413692 6.814068 12 O 4.815060 4.986054 4.308214 5.695290 5.942990 13 S 5.191028 4.952513 5.209362 6.143825 5.807230 14 C 4.222231 3.676725 4.659175 5.308340 4.574674 15 H 4.882129 4.046867 5.614902 5.940478 4.767260 16 H 4.928007 4.604041 4.933677 6.010986 5.562743 17 C 3.673201 4.214175 2.632825 4.570608 5.301469 18 H 4.039075 4.871356 2.428634 4.758632 5.930615 19 H 4.603331 4.921393 3.713700 5.561885 6.005631 11 12 13 14 15 11 O 0.000000 12 O 2.599516 0.000000 13 S 1.413271 1.414628 0.000000 14 C 3.216008 3.292280 2.807347 0.000000 15 H 3.290620 4.046473 3.220942 1.080627 0.000000 16 H 3.000702 3.126902 2.807510 1.080702 1.795479 17 C 4.519860 2.694981 3.544822 2.942650 4.023067 18 H 5.318986 3.184626 4.297458 4.023638 5.103863 19 H 3.943766 2.576162 3.255848 2.707020 3.730493 16 17 18 19 16 H 0.000000 17 C 2.714600 0.000000 18 H 3.739683 1.081311 0.000000 19 H 2.103325 1.080877 1.799295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822022 0.6309219 0.5592881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3964064072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106791520600E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333959 0.000135834 0.000344784 2 6 0.000536323 0.000098698 0.000401308 3 1 -0.000015514 0.000009594 -0.000005733 4 6 0.000001432 0.000045546 0.000004678 5 6 0.000516283 -0.000067793 0.000267136 6 6 0.000166333 -0.000134594 -0.000074724 7 6 -0.000099851 -0.000091634 -0.000258372 8 1 0.000063146 -0.000014094 0.000037286 9 1 0.000007716 -0.000020771 -0.000017385 10 1 -0.000038235 -0.000006556 -0.000044654 11 8 -0.000010326 -0.000801974 -0.000210187 12 8 -0.001305129 0.000187982 -0.000795361 13 16 -0.001659038 0.000120595 -0.001232341 14 6 0.000469949 0.000262669 0.000666724 15 1 0.000032617 0.000025730 0.000067035 16 1 0.000047921 0.000032387 0.000056249 17 6 0.000798668 0.000187889 0.000657859 18 1 0.000087284 0.000006335 0.000076606 19 1 0.000066460 0.000024157 0.000059093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659038 RMS 0.000427519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005856779 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 4.84887 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695376 -0.589783 0.749922 2 6 0 1.036838 0.850919 0.627848 3 1 0 1.361766 -2.607034 0.228801 4 6 0 1.624569 -1.553463 0.136420 5 6 0 2.280877 1.192934 -0.080317 6 6 0 3.089005 0.251566 -0.605129 7 6 0 2.751517 -1.161420 -0.489585 8 1 0 2.514727 2.255157 -0.162451 9 1 0 4.008843 0.506306 -1.128026 10 1 0 3.444756 -1.877804 -0.929070 11 8 0 -3.233638 -0.783897 -0.180250 12 8 0 -1.648561 1.199034 -0.746261 13 16 0 -2.097559 -0.141547 -0.721427 14 6 0 -0.415138 -1.025737 1.373489 15 1 0 -0.678095 -2.070503 1.457054 16 1 0 -1.098378 -0.385348 1.912795 17 6 0 0.248503 1.828811 1.108458 18 1 0 0.471731 2.880494 0.993380 19 1 0 -0.683354 1.655477 1.627937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485638 0.000000 3 H 2.187452 3.496035 0.000000 4 C 1.472571 2.523487 1.089776 0.000000 5 C 2.526101 1.471769 3.921744 2.832034 0.000000 6 C 2.876367 2.467963 3.442439 2.439794 1.347098 7 C 2.467967 2.870242 2.130091 1.347439 2.435567 8 H 3.498020 2.186461 5.012315 3.922664 1.090757 9 H 3.963226 3.469101 4.305913 3.395031 2.134250 10 H 3.469452 3.958281 2.492246 2.133904 3.391818 11 O 4.042283 4.643556 4.960734 4.928964 5.858986 12 O 3.306429 3.036565 4.949643 4.366778 3.985473 13 S 3.188460 3.553868 4.352987 4.072303 4.621966 14 C 1.346156 2.487179 2.639735 2.443203 3.782136 15 H 2.139858 3.487591 2.440800 2.704379 4.665731 16 H 2.147469 2.781833 3.718069 3.454627 4.228810 17 C 2.485526 1.344890 4.657238 3.778650 2.438865 18 H 3.485988 2.138255 5.611570 4.660837 2.696978 19 H 2.777229 2.146289 4.930426 4.224741 3.452353 6 7 8 9 10 6 C 0.000000 7 C 1.457318 0.000000 8 H 2.130760 3.440361 0.000000 9 H 1.088309 2.183984 2.494634 0.000000 10 H 2.183051 1.089465 4.305116 2.457999 0.000000 11 O 6.420944 6.005022 6.502298 7.417307 6.808693 12 O 4.833440 4.999831 4.334651 5.712428 5.953337 13 S 5.202741 4.960588 5.227794 6.154120 5.811623 14 C 4.222020 3.676569 4.659130 5.308140 4.574558 15 H 4.882176 4.046983 5.615002 5.940537 4.767454 16 H 4.927451 4.603847 4.932894 6.010437 5.562705 17 C 3.673218 4.214296 2.633012 4.570671 5.301560 18 H 4.039384 4.871722 2.429162 4.759023 5.930944 19 H 4.603069 4.921092 3.713870 5.561712 6.005302 11 12 13 14 15 11 O 0.000000 12 O 2.600934 0.000000 13 S 1.412856 1.413992 0.000000 14 C 3.227465 3.311235 2.828605 0.000000 15 H 3.296501 4.060330 3.237520 1.080586 0.000000 16 H 3.016456 3.143811 2.827884 1.080632 1.795574 17 C 4.540079 2.726802 3.568585 2.942636 4.023028 18 H 5.341810 3.217032 4.321406 4.023638 5.103868 19 H 3.965354 2.603225 3.278534 2.706584 3.729901 16 17 18 19 16 H 0.000000 17 C 2.713586 0.000000 18 H 3.738488 1.081255 0.000000 19 H 2.101989 1.080862 1.799319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719727 0.6274851 0.5572027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0338884875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108835566178E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306950 0.000129610 0.000312333 2 6 0.000501065 0.000093309 0.000368987 3 1 -0.000015479 0.000009669 -0.000005877 4 6 -0.000005281 0.000044890 0.000001217 5 6 0.000483770 -0.000066403 0.000244351 6 6 0.000160420 -0.000128790 -0.000059952 7 6 -0.000091648 -0.000085808 -0.000230309 8 1 0.000059052 -0.000013919 0.000033909 9 1 0.000008024 -0.000019872 -0.000014683 10 1 -0.000035600 -0.000005873 -0.000039659 11 8 0.000009552 -0.000747650 -0.000197792 12 8 -0.001238522 0.000180071 -0.000717246 13 16 -0.001532287 0.000100163 -0.001130975 14 6 0.000424883 0.000250971 0.000596853 15 1 0.000028328 0.000024614 0.000058892 16 1 0.000044852 0.000030301 0.000052468 17 6 0.000747444 0.000175746 0.000602598 18 1 0.000081128 0.000006016 0.000068723 19 1 0.000063348 0.000022955 0.000056162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532287 RMS 0.000395728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006104970 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 = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.11828 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700148 -0.587639 0.755038 2 6 0 1.044920 0.852551 0.633854 3 1 0 1.358752 -2.605796 0.227498 4 6 0 1.624468 -1.552837 0.136368 5 6 0 2.288663 1.192046 -0.076304 6 6 0 3.091859 0.249339 -0.606159 7 6 0 2.750055 -1.162905 -0.493275 8 1 0 2.526162 2.253640 -0.155900 9 1 0 4.011045 0.502314 -1.131089 10 1 0 3.439181 -1.880337 -0.937437 11 8 0 -3.233989 -0.793429 -0.182408 12 8 0 -1.663832 1.201238 -0.754922 13 16 0 -2.106620 -0.140760 -0.728427 14 6 0 -0.408252 -1.021614 1.383222 15 1 0 -0.672986 -2.065797 1.467980 16 1 0 -1.090180 -0.379225 1.921691 17 6 0 0.260771 1.831664 1.118345 18 1 0 0.487509 2.882894 1.006529 19 1 0 -0.671283 1.659691 1.637898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485833 0.000000 3 H 2.187468 3.496252 0.000000 4 C 1.472661 2.523740 1.089785 0.000000 5 C 2.526220 1.471896 3.921815 2.832096 0.000000 6 C 2.876400 2.468088 3.442447 2.439759 1.347059 7 C 2.468063 2.870535 2.130063 1.347384 2.435681 8 H 3.498142 2.186513 5.012380 3.922721 1.090744 9 H 3.963270 3.469234 4.305898 3.394973 2.134222 10 H 3.469560 3.958550 2.492298 2.133892 3.391870 11 O 4.049517 4.656673 4.954389 4.927771 5.869672 12 O 3.326929 3.063923 4.959302 4.380896 4.010340 13 S 3.205981 3.574169 4.358784 4.082016 4.638982 14 C 1.345920 2.487118 2.639628 2.443112 3.782044 15 H 2.139797 3.487652 2.440974 2.704554 4.665803 16 H 2.147042 2.781088 3.718223 3.454571 4.228174 17 C 2.485572 1.344724 4.657276 3.778729 2.438984 18 H 3.486124 2.138197 5.611744 4.661070 2.697341 19 H 2.776824 2.145911 4.929975 4.224382 3.452312 6 7 8 9 10 6 C 0.000000 7 C 1.457397 0.000000 8 H 2.130720 3.440455 0.000000 9 H 1.088324 2.184000 2.494597 0.000000 10 H 2.183094 1.089442 4.305133 2.457957 0.000000 11 O 6.425207 6.003493 6.516492 7.420880 6.803135 12 O 4.852303 5.013983 4.361470 5.730115 5.964073 13 S 5.214529 4.968638 5.246295 6.164536 5.815989 14 C 4.221817 3.676426 4.659074 5.307947 4.574452 15 H 4.882209 4.047090 5.615075 5.940580 4.767635 16 H 4.926923 4.603653 4.932169 6.009914 5.562649 17 C 3.673245 4.214415 2.633203 4.570741 5.301649 18 H 4.039680 4.872065 2.429672 4.759399 5.931252 19 H 4.602839 4.920823 3.714046 5.561565 6.005004 11 12 13 14 15 11 O 0.000000 12 O 2.602280 0.000000 13 S 1.412471 1.413408 0.000000 14 C 3.238527 3.330047 2.849460 0.000000 15 H 3.301732 4.073891 3.253502 1.080548 0.000000 16 H 3.032279 3.160886 2.848358 1.080573 1.795670 17 C 4.560309 2.758743 3.592432 2.942609 4.022977 18 H 5.364557 3.249453 4.345349 4.023614 5.103844 19 H 3.987326 2.630764 3.301713 2.706186 3.729361 16 17 18 19 16 H 0.000000 17 C 2.712649 0.000000 18 H 3.737385 1.081202 0.000000 19 H 2.100759 1.080849 1.799348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619760 0.6240754 0.5551034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6750402525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110729975090E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282194 0.000123161 0.000283383 2 6 0.000467703 0.000088089 0.000339489 3 1 -0.000015290 0.000009703 -0.000005907 4 6 -0.000010661 0.000043903 -0.000001218 5 6 0.000452154 -0.000064715 0.000222581 6 6 0.000153997 -0.000123111 -0.000047758 7 6 -0.000083720 -0.000080350 -0.000204744 8 1 0.000055060 -0.000013622 0.000030655 9 1 0.000008157 -0.000018984 -0.000012415 10 1 -0.000033031 -0.000005282 -0.000035140 11 8 0.000027892 -0.000696608 -0.000186198 12 8 -0.001175008 0.000171910 -0.000648333 13 16 -0.001418096 0.000084223 -0.001041336 14 6 0.000385517 0.000238851 0.000536548 15 1 0.000024728 0.000023505 0.000052004 16 1 0.000042077 0.000028267 0.000048939 17 6 0.000700351 0.000163773 0.000554150 18 1 0.000075568 0.000005589 0.000062014 19 1 0.000060410 0.000021699 0.000053285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418096 RMS 0.000367020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006386955 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.38769 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704879 -0.585440 0.760047 2 6 0 1.053060 0.854184 0.639800 3 1 0 1.355559 -2.604498 0.226103 4 6 0 1.624276 -1.552180 0.136277 5 6 0 2.296490 1.191115 -0.072365 6 6 0 3.094805 0.247048 -0.607068 7 6 0 2.748618 -1.164409 -0.496809 8 1 0 2.537641 2.252052 -0.149527 9 1 0 4.013397 0.498217 -1.133930 10 1 0 3.433652 -1.882910 -0.945495 11 8 0 -3.234142 -0.803040 -0.184568 12 8 0 -1.679420 1.203536 -0.763369 13 16 0 -2.115639 -0.140016 -0.735397 14 6 0 -0.401519 -1.017397 1.392680 15 1 0 -0.668168 -2.060979 1.478406 16 1 0 -1.081914 -0.373069 1.930669 17 6 0 0.273138 1.834548 1.128163 18 1 0 0.503337 2.885293 1.019365 19 1 0 -0.658916 1.664008 1.648167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486004 0.000000 3 H 2.187481 3.496445 0.000000 4 C 1.472740 2.523967 1.089794 0.000000 5 C 2.526318 1.472012 3.921876 2.832149 0.000000 6 C 2.876419 2.468201 3.442451 2.439721 1.347024 7 C 2.468149 2.870804 2.130040 1.347334 2.435788 8 H 3.498243 2.186562 5.012434 3.922767 1.090732 9 H 3.963301 3.469355 4.305884 3.394916 2.134197 10 H 3.469655 3.958796 2.492349 2.133883 3.391920 11 O 4.056542 4.669697 4.947651 4.926294 5.880232 12 O 3.347553 3.091500 4.969031 4.395195 4.035530 13 S 3.223364 3.594476 4.364329 4.091575 4.656008 14 C 1.345707 2.487055 2.639529 2.443027 3.781948 15 H 2.139746 3.487702 2.441137 2.704715 4.665855 16 H 2.146646 2.780397 3.718346 3.454506 4.227580 17 C 2.485609 1.344578 4.657303 3.778801 2.439104 18 H 3.486238 2.138146 5.611893 4.661278 2.697687 19 H 2.776457 2.145573 4.929556 4.224055 3.452287 6 7 8 9 10 6 C 0.000000 7 C 1.457469 0.000000 8 H 2.130684 3.440541 0.000000 9 H 1.088339 2.184014 2.494562 0.000000 10 H 2.183134 1.089420 4.305150 2.457922 0.000000 11 O 6.429367 6.001791 6.530566 7.424377 6.797398 12 O 4.871603 5.028492 4.388597 5.748300 5.975184 13 S 5.226377 4.976676 5.264813 6.175051 5.820349 14 C 4.221622 3.676294 4.659008 5.307761 4.574354 15 H 4.882229 4.047189 5.615124 5.940609 4.767802 16 H 4.926422 4.603460 4.931496 6.009418 5.562579 17 C 3.673280 4.214532 2.633395 4.570818 5.301736 18 H 4.039966 4.872387 2.430164 4.759762 5.931541 19 H 4.602639 4.920585 3.714226 5.561443 6.004734 11 12 13 14 15 11 O 0.000000 12 O 2.603559 0.000000 13 S 1.412112 1.412870 0.000000 14 C 3.249218 3.348749 2.869968 0.000000 15 H 3.306375 4.087205 3.268975 1.080516 0.000000 16 H 3.048145 3.178134 2.868939 1.080523 1.795764 17 C 4.580518 2.790797 3.616354 2.942571 4.022917 18 H 5.387207 3.281900 4.369293 4.023570 5.103797 19 H 4.009617 2.658753 3.325346 2.705820 3.728865 16 17 18 19 16 H 0.000000 17 C 2.711781 0.000000 18 H 3.736364 1.081153 0.000000 19 H 2.099623 1.080840 1.799378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521955 0.6206947 0.5529940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3199512038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112488710017E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259748 0.000116514 0.000257956 2 6 0.000436287 0.000082962 0.000312748 3 1 -0.000014941 0.000009683 -0.000005787 4 6 -0.000014647 0.000042618 -0.000002496 5 6 0.000421714 -0.000062852 0.000202149 6 6 0.000146948 -0.000117495 -0.000038037 7 6 -0.000076359 -0.000075253 -0.000181809 8 1 0.000051213 -0.000013238 0.000027593 9 1 0.000008104 -0.000018098 -0.000010562 10 1 -0.000030598 -0.000004757 -0.000031108 11 8 0.000044851 -0.000648538 -0.000175528 12 8 -0.001114210 0.000163660 -0.000587009 13 16 -0.001315140 0.000072190 -0.000962199 14 6 0.000351175 0.000226443 0.000484600 15 1 0.000021720 0.000022403 0.000046190 16 1 0.000039566 0.000026284 0.000045666 17 6 0.000656523 0.000151976 0.000511021 18 1 0.000070461 0.000005098 0.000056199 19 1 0.000057584 0.000020401 0.000050414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315140 RMS 0.000341013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006713196 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.65711 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709572 -0.583200 0.764962 2 6 0 1.061241 0.855811 0.645684 3 1 0 1.352215 -2.603148 0.224648 4 6 0 1.624006 -1.551497 0.136166 5 6 0 2.304333 1.190142 -0.068514 6 6 0 3.097822 0.244699 -0.607874 7 6 0 2.747209 -1.165930 -0.500186 8 1 0 2.549124 2.250398 -0.143356 9 1 0 4.015868 0.494029 -1.136587 10 1 0 3.428179 -1.885516 -0.953246 11 8 0 -3.234084 -0.812713 -0.186728 12 8 0 -1.695297 1.205925 -0.771604 13 16 0 -2.124621 -0.139299 -0.742355 14 6 0 -0.394917 -1.013108 1.401902 15 1 0 -0.663603 -2.056074 1.488403 16 1 0 -1.073584 -0.366896 1.939730 17 6 0 0.285588 1.837448 1.137917 18 1 0 0.519202 2.887678 1.031922 19 1 0 -0.646287 1.668400 1.658715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486153 0.000000 3 H 2.187491 3.496617 0.000000 4 C 1.472810 2.524171 1.089803 0.000000 5 C 2.526398 1.472119 3.921928 2.832193 0.000000 6 C 2.876427 2.468304 3.442451 2.439682 1.346994 7 C 2.468225 2.871052 2.130020 1.347290 2.435888 8 H 3.498325 2.186608 5.012478 3.922803 1.090719 9 H 3.963319 3.469466 4.305869 3.394860 2.134175 10 H 3.469739 3.959020 2.492399 2.133876 3.391969 11 O 4.063350 4.682596 4.940550 4.924541 5.890626 12 O 3.368293 3.119261 4.978844 4.409670 4.060988 13 S 3.240633 3.614777 4.369672 4.101013 4.673019 14 C 1.345515 2.486990 2.639436 2.442949 3.781850 15 H 2.139704 3.487741 2.441289 2.704866 4.665892 16 H 2.146279 2.779757 3.718445 3.454434 4.227025 17 C 2.485638 1.344449 4.657322 3.778864 2.439224 18 H 3.486331 2.138100 5.612021 4.661463 2.698015 19 H 2.776122 2.145271 4.929167 4.223757 3.452276 6 7 8 9 10 6 C 0.000000 7 C 1.457533 0.000000 8 H 2.130651 3.440620 0.000000 9 H 1.088352 2.184025 2.494529 0.000000 10 H 2.183171 1.089398 4.305165 2.457891 0.000000 11 O 6.433391 5.999907 6.544466 7.427759 6.791481 12 O 4.891293 5.043334 4.415963 5.766924 5.986653 13 S 5.238268 4.984710 5.283308 6.185638 5.824718 14 C 4.221434 3.676172 4.658935 5.307580 4.574263 15 H 4.882238 4.047280 5.615154 5.940626 4.767958 16 H 4.925948 4.603271 4.930872 6.008946 5.562498 17 C 3.673322 4.214646 2.633588 4.570900 5.301821 18 H 4.040241 4.872690 2.430636 4.760111 5.931815 19 H 4.602467 4.920375 3.714409 5.561344 6.004493 11 12 13 14 15 11 O 0.000000 12 O 2.604774 0.000000 13 S 1.411778 1.412374 0.000000 14 C 3.259566 3.367376 2.890200 0.000000 15 H 3.310496 4.100324 3.284034 1.080487 0.000000 16 H 3.064040 3.195563 2.889647 1.080481 1.795857 17 C 4.600666 2.822941 3.640338 2.942524 4.022849 18 H 5.409728 3.314363 4.393227 4.023510 5.103732 19 H 4.032156 2.687146 3.349386 2.705481 3.728406 16 17 18 19 16 H 0.000000 17 C 2.710975 0.000000 18 H 3.735416 1.081107 0.000000 19 H 2.098567 1.080832 1.799409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426124 0.6173445 0.5508780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9686823248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114123839408E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239577 0.000109694 0.000235893 2 6 0.000406766 0.000077852 0.000288568 3 1 -0.000014443 0.000009600 -0.000005513 4 6 -0.000017293 0.000041064 -0.000002642 5 6 0.000392603 -0.000060912 0.000183196 6 6 0.000139277 -0.000111888 -0.000030572 7 6 -0.000069711 -0.000070505 -0.000161452 8 1 0.000047539 -0.000012799 0.000024761 9 1 0.000007875 -0.000017213 -0.000009080 10 1 -0.000028344 -0.000004277 -0.000027542 11 8 0.000060576 -0.000603125 -0.000165890 12 8 -0.001055816 0.000155509 -0.000531866 13 16 -0.001222201 0.000063443 -0.000892353 14 6 0.000321275 0.000213828 0.000439959 15 1 0.000019227 0.000021298 0.000041296 16 1 0.000037290 0.000024356 0.000042653 17 6 0.000615274 0.000140419 0.000472001 18 1 0.000065707 0.000004575 0.000051068 19 1 0.000054820 0.000019082 0.000047514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222201 RMS 0.000317356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007094275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 5.92652 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714234 -0.580933 0.769803 2 6 0 1.069451 0.857423 0.651509 3 1 0 1.348757 -2.601755 0.223172 4 6 0 1.623675 -1.550794 0.136055 5 6 0 2.312171 1.189128 -0.064760 6 6 0 3.100888 0.242299 -0.608600 7 6 0 2.745826 -1.167466 -0.503412 8 1 0 2.560577 2.248684 -0.137404 9 1 0 4.018423 0.489762 -1.139101 10 1 0 3.422765 -1.888149 -0.960702 11 8 0 -3.233803 -0.822435 -0.188889 12 8 0 -1.711437 1.208402 -0.779626 13 16 0 -2.133570 -0.138592 -0.749320 14 6 0 -0.388422 -1.008769 1.410932 15 1 0 -0.659245 -2.051104 1.498044 16 1 0 -1.065186 -0.360725 1.948883 17 6 0 0.298099 1.840348 1.147606 18 1 0 0.535081 2.890039 1.044214 19 1 0 -0.633435 1.672840 1.669497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486284 0.000000 3 H 2.187499 3.496770 0.000000 4 C 1.472873 2.524355 1.089811 0.000000 5 C 2.526463 1.472216 3.921973 2.832230 0.000000 6 C 2.876426 2.468398 3.442449 2.439642 1.346968 7 C 2.468292 2.871280 2.130003 1.347249 2.435982 8 H 3.498391 2.186652 5.012513 3.922831 1.090707 9 H 3.963328 3.469567 4.305855 3.394806 2.134155 10 H 3.469813 3.959227 2.492449 2.133871 3.392015 11 O 4.069939 4.695337 4.933115 4.922518 5.900815 12 O 3.389149 3.147169 4.988756 4.424321 4.086665 13 S 3.257819 3.635067 4.374873 4.110365 4.689997 14 C 1.345340 2.486924 2.639351 2.442876 3.781749 15 H 2.139669 3.487771 2.441431 2.705005 4.665916 16 H 2.145939 2.779162 3.718523 3.454358 4.226505 17 C 2.485660 1.344336 4.657333 3.778920 2.439345 18 H 3.486408 2.138058 5.612128 4.661629 2.698327 19 H 2.775815 2.145000 4.928804 4.223483 3.452277 6 7 8 9 10 6 C 0.000000 7 C 1.457591 0.000000 8 H 2.130620 3.440692 0.000000 9 H 1.088366 2.184035 2.494498 0.000000 10 H 2.183206 1.089378 4.305180 2.457864 0.000000 11 O 6.437245 5.997827 6.558145 7.430985 6.785376 12 O 4.911322 5.058482 4.443506 5.785928 5.998454 13 S 5.250184 4.992751 5.301750 6.196271 5.829107 14 C 4.221252 3.676059 4.658856 5.307405 4.574178 15 H 4.882238 4.047363 5.615169 5.940632 4.768101 16 H 4.925498 4.603085 4.930291 6.008499 5.562411 17 C 3.673370 4.214757 2.633780 4.570988 5.301905 18 H 4.040505 4.872975 2.431088 4.760448 5.932072 19 H 4.602319 4.920191 3.714593 5.561266 6.004277 11 12 13 14 15 11 O 0.000000 12 O 2.605929 0.000000 13 S 1.411466 1.411916 0.000000 14 C 3.269609 3.385966 2.910231 0.000000 15 H 3.314169 4.113304 3.298785 1.080461 0.000000 16 H 3.079958 3.213186 2.910513 1.080445 1.795947 17 C 4.620710 2.855139 3.664362 2.942468 4.022774 18 H 5.432080 3.346811 4.417134 4.023436 5.103652 19 H 4.054862 2.715879 3.373777 2.705164 3.727978 16 17 18 19 16 H 0.000000 17 C 2.710224 0.000000 18 H 3.734534 1.081064 0.000000 19 H 2.097583 1.080826 1.799439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332066 0.6140258 0.5487587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6212612428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115645774274E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.27D-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 0.000221536 0.000102716 0.000216903 2 6 0.000379057 0.000072725 0.000266666 3 1 -0.000013814 0.000009448 -0.000005097 4 6 -0.000018719 0.000039264 -0.000001760 5 6 0.000364893 -0.000058959 0.000165741 6 6 0.000131062 -0.000106295 -0.000025042 7 6 -0.000063816 -0.000066074 -0.000143530 8 1 0.000044051 -0.000012332 0.000022172 9 1 0.000007492 -0.000016324 -0.000007920 10 1 -0.000026285 -0.000003826 -0.000024406 11 8 0.000075164 -0.000560126 -0.000157337 12 8 -0.000999609 0.000147558 -0.000481716 13 16 -0.001138146 0.000057503 -0.000830672 14 6 0.000295345 0.000201075 0.000401733 15 1 0.000017180 0.000020184 0.000037197 16 1 0.000035233 0.000022486 0.000039913 17 6 0.000576071 0.000129167 0.000436121 18 1 0.000061224 0.000004049 0.000046458 19 1 0.000052082 0.000017759 0.000044573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138146 RMS 0.000295745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007549160 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 6.19594 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718872 -0.578651 0.774596 2 6 0 1.077677 0.859014 0.657278 3 1 0 1.345218 -2.600330 0.221716 4 6 0 1.623301 -1.550081 0.135965 5 6 0 2.319983 1.188076 -0.061108 6 6 0 3.103981 0.239853 -0.609269 7 6 0 2.744468 -1.169016 -0.506496 8 1 0 2.571972 2.246913 -0.131674 9 1 0 4.021027 0.485428 -1.141518 10 1 0 3.417407 -1.890802 -0.967883 11 8 0 -3.233284 -0.832192 -0.191056 12 8 0 -1.727816 1.210967 -0.787428 13 16 0 -2.142496 -0.137877 -0.756315 14 6 0 -0.382005 -1.004401 1.419822 15 1 0 -0.655047 -2.046094 1.507406 16 1 0 -1.056713 -0.354575 1.958145 17 6 0 0.310645 1.843234 1.157220 18 1 0 0.550944 2.892363 1.056242 19 1 0 -0.620406 1.677301 1.680461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486399 0.000000 3 H 2.187504 3.496906 0.000000 4 C 1.472928 2.524521 1.089820 0.000000 5 C 2.526515 1.472306 3.922012 2.832261 0.000000 6 C 2.876417 2.468484 3.442444 2.439600 1.346945 7 C 2.468352 2.871492 2.129989 1.347212 2.436070 8 H 3.498445 2.186694 5.012542 3.922852 1.090695 9 H 3.963329 3.469660 4.305840 3.394753 2.134138 10 H 3.469879 3.959416 2.492497 2.133867 3.392060 11 O 4.076311 4.707890 4.925381 4.920237 5.910765 12 O 3.410122 3.175191 4.998790 4.439147 4.112510 13 S 3.274965 3.655345 4.379996 4.119673 4.706929 14 C 1.345181 2.486857 2.639270 2.442807 3.781646 15 H 2.139639 3.487793 2.441565 2.705134 4.665929 16 H 2.145624 2.778610 3.718585 3.454280 4.226018 17 C 2.485674 1.344235 4.657335 3.778969 2.439466 18 H 3.486468 2.138020 5.612218 4.661777 2.698623 19 H 2.775532 2.144757 4.928463 4.223231 3.452288 6 7 8 9 10 6 C 0.000000 7 C 1.457643 0.000000 8 H 2.130592 3.440759 0.000000 9 H 1.088379 2.184042 2.494469 0.000000 10 H 2.183239 1.089358 4.305194 2.457840 0.000000 11 O 6.440894 5.995538 6.571561 7.434012 6.779071 12 O 4.931639 5.073910 4.471171 5.805254 6.010562 13 S 5.262112 5.000806 5.320113 6.206923 5.833526 14 C 4.221076 3.675953 4.658773 5.307235 4.574098 15 H 4.882229 4.047440 5.615171 5.940629 4.768234 16 H 4.925072 4.602906 4.929751 6.008074 5.562318 17 C 3.673423 4.214865 2.633971 4.571079 5.301986 18 H 4.040759 4.873243 2.431523 4.760773 5.932315 19 H 4.602193 4.920028 3.714777 5.561207 6.004084 11 12 13 14 15 11 O 0.000000 12 O 2.607028 0.000000 13 S 1.411173 1.411492 0.000000 14 C 3.279387 3.404559 2.930148 0.000000 15 H 3.317475 4.126202 3.313341 1.080438 0.000000 16 H 3.095908 3.231017 2.931583 1.080415 1.796034 17 C 4.640602 2.887341 3.688403 2.942405 4.022693 18 H 5.454214 3.379195 4.440984 4.023352 5.103560 19 H 4.077654 2.744867 3.398456 2.704865 3.727575 16 17 18 19 16 H 0.000000 17 C 2.709523 0.000000 18 H 3.733711 1.081024 0.000000 19 H 2.096662 1.080820 1.799469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239570 0.6107392 0.5466391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2776821296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117063536366E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205464 0.000095598 0.000200679 2 6 0.000353030 0.000067551 0.000246698 3 1 -0.000013082 0.000009228 -0.000004571 4 6 -0.000019100 0.000037250 -0.000000050 5 6 0.000338611 -0.000057051 0.000149749 6 6 0.000122449 -0.000100709 -0.000021114 7 6 -0.000058641 -0.000061956 -0.000127788 8 1 0.000040754 -0.000011851 0.000019821 9 1 0.000006984 -0.000015436 -0.000007024 10 1 -0.000024424 -0.000003394 -0.000021658 11 8 0.000088744 -0.000519325 -0.000149929 12 8 -0.000945431 0.000139953 -0.000435604 13 16 -0.001062066 0.000053869 -0.000776083 14 6 0.000272974 0.000188245 0.000369155 15 1 0.000015530 0.000019060 0.000033786 16 1 0.000033380 0.000020669 0.000037440 17 6 0.000538525 0.000118304 0.000402651 18 1 0.000056959 0.000003544 0.000042247 19 1 0.000049341 0.000016450 0.000041594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062066 RMS 0.000275929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008082773 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 6.46535 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723501 -0.576370 0.779366 2 6 0 1.085907 0.860572 0.662995 3 1 0 1.341636 -2.598884 0.220320 4 6 0 1.622900 -1.549364 0.135919 5 6 0 2.327754 1.186984 -0.057561 6 6 0 3.107080 0.237367 -0.609904 7 6 0 2.743129 -1.170579 -0.509450 8 1 0 2.583283 2.245089 -0.126169 9 1 0 4.023644 0.481041 -1.143877 10 1 0 3.412100 -1.893471 -0.974816 11 8 0 -3.232517 -0.841971 -0.193235 12 8 0 -1.744408 1.213623 -0.794994 13 16 0 -2.151407 -0.137136 -0.763362 14 6 0 -0.375632 -1.000029 1.428627 15 1 0 -0.650955 -2.041070 1.516573 16 1 0 -1.048148 -0.348468 1.967544 17 6 0 0.323198 1.846090 1.166739 18 1 0 0.566753 2.894641 1.067991 19 1 0 -0.607251 1.681759 1.691545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486500 0.000000 3 H 2.187507 3.497027 0.000000 4 C 1.472977 2.524671 1.089828 0.000000 5 C 2.526557 1.472389 3.922045 2.832287 0.000000 6 C 2.876402 2.468562 3.442438 2.439559 1.346924 7 C 2.468406 2.871687 2.129977 1.347179 2.436153 8 H 3.498487 2.186733 5.012566 3.922868 1.090683 9 H 3.963323 3.469745 4.305827 3.394701 2.134123 10 H 3.469938 3.959590 2.492544 2.133864 3.392103 11 O 4.082471 4.720229 4.917382 4.917705 5.920445 12 O 3.431218 3.203289 5.008966 4.454150 4.138480 13 S 3.292116 3.675611 4.385109 4.128981 4.723804 14 C 1.345035 2.486790 2.639195 2.442743 3.781544 15 H 2.139614 3.487809 2.441690 2.705254 4.665933 16 H 2.145331 2.778096 3.718633 3.454201 4.225562 17 C 2.485681 1.344146 4.657330 3.779011 2.439585 18 H 3.486516 2.137985 5.612291 4.661908 2.698904 19 H 2.775269 2.144539 4.928140 4.222997 3.452307 6 7 8 9 10 6 C 0.000000 7 C 1.457691 0.000000 8 H 2.130566 3.440820 0.000000 9 H 1.088391 2.184048 2.494441 0.000000 10 H 2.183269 1.089339 4.305208 2.457819 0.000000 11 O 6.444305 5.993022 6.584676 7.436797 6.772551 12 O 4.952199 5.089592 4.498906 5.824845 6.022951 13 S 5.274039 5.008888 5.338379 6.217571 5.837982 14 C 4.220905 3.675853 4.658686 5.307069 4.574023 15 H 4.882213 4.047509 5.615163 5.940616 4.768356 16 H 4.924669 4.602733 4.929246 6.007671 5.562223 17 C 3.673480 4.214970 2.634159 4.571172 5.302064 18 H 4.041003 4.873494 2.431939 4.761084 5.932544 19 H 4.602086 4.919884 3.714960 5.561163 6.003909 11 12 13 14 15 11 O 0.000000 12 O 2.608073 0.000000 13 S 1.410899 1.411098 0.000000 14 C 3.288952 3.423199 2.950047 0.000000 15 H 3.320503 4.139082 3.327825 1.080418 0.000000 16 H 3.111909 3.249080 2.952912 1.080390 1.796117 17 C 4.660290 2.919487 3.712431 2.942336 4.022607 18 H 5.476076 3.411452 4.464742 4.023258 5.103458 19 H 4.100442 2.774014 3.423356 2.704581 3.727194 16 17 18 19 16 H 0.000000 17 C 2.708868 0.000000 18 H 3.732943 1.080986 0.000000 19 H 2.095803 1.080815 1.799497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148424 0.6074851 0.5445217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9379106732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118385035869E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191153 0.000088354 0.000186871 2 6 0.000328565 0.000062337 0.000228366 3 1 -0.000012272 0.000008943 -0.000003961 4 6 -0.000018618 0.000035047 0.000002279 5 6 0.000313754 -0.000055215 0.000135125 6 6 0.000113608 -0.000095173 -0.000018435 7 6 -0.000054104 -0.000058133 -0.000113990 8 1 0.000037645 -0.000011370 0.000017696 9 1 0.000006387 -0.000014553 -0.000006337 10 1 -0.000022750 -0.000002975 -0.000019251 11 8 0.000101388 -0.000480569 -0.000143679 12 8 -0.000893234 0.000132789 -0.000392797 13 16 -0.000993128 0.000052132 -0.000727636 14 6 0.000253821 0.000175402 0.000341537 15 1 0.000014229 0.000017921 0.000030977 16 1 0.000031729 0.000018909 0.000035241 17 6 0.000502373 0.000107908 0.000371054 18 1 0.000052871 0.000003079 0.000038350 19 1 0.000046582 0.000015168 0.000038590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993128 RMS 0.000257703 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008707210 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26942 NET REACTION COORDINATE UP TO THIS POINT = 6.73477 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728133 -0.574105 0.784142 2 6 0 1.094130 0.862090 0.668661 3 1 0 1.338045 -2.597429 0.219022 4 6 0 1.622491 -1.548653 0.135937 5 6 0 2.335467 1.185852 -0.054120 6 6 0 3.110166 0.234845 -0.610524 7 6 0 2.741808 -1.172155 -0.512283 8 1 0 2.594489 2.243213 -0.120886 9 1 0 4.026246 0.476612 -1.146216 10 1 0 3.406838 -1.896148 -0.981525 11 8 0 -3.231486 -0.851762 -0.195436 12 8 0 -1.761190 1.216372 -0.802305 13 16 0 -2.160314 -0.136348 -0.770486 14 6 0 -0.369267 -0.995676 1.437404 15 1 0 -0.646911 -2.036058 1.525632 16 1 0 -1.039469 -0.342427 1.977117 17 6 0 0.335723 1.848905 1.176137 18 1 0 0.582465 2.896864 1.079435 19 1 0 -0.594023 1.686192 1.702680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486588 0.000000 3 H 2.187509 3.497133 0.000000 4 C 1.473021 2.524805 1.089837 0.000000 5 C 2.526589 1.472465 3.922074 2.832308 0.000000 6 C 2.876382 2.468634 3.442431 2.439517 1.346907 7 C 2.468455 2.871868 2.129967 1.347148 2.436231 8 H 3.498520 2.186770 5.012584 3.922879 1.090671 9 H 3.963312 3.469824 4.305813 3.394650 2.134110 10 H 3.469991 3.959749 2.492591 2.133862 3.392144 11 O 4.088428 4.732325 4.909149 4.914932 5.929823 12 O 3.452441 3.231426 5.019308 4.469336 4.164531 13 S 3.309324 3.695867 4.390281 4.138336 4.740616 14 C 1.344901 2.486723 2.639125 2.442683 3.781441 15 H 2.139593 3.487819 2.441806 2.705365 4.665929 16 H 2.145059 2.777618 3.718670 3.454122 4.225134 17 C 2.485683 1.344067 4.657317 3.779045 2.439702 18 H 3.486551 2.137952 5.612349 4.662023 2.699171 19 H 2.775022 2.144341 4.927833 4.222776 3.452332 6 7 8 9 10 6 C 0.000000 7 C 1.457734 0.000000 8 H 2.130542 3.440877 0.000000 9 H 1.088402 2.184053 2.494415 0.000000 10 H 2.183298 1.089320 4.305220 2.457801 0.000000 11 O 6.447446 5.990265 6.597455 7.439303 6.765798 12 O 4.972955 5.105504 4.526663 5.844650 6.035596 13 S 5.285956 5.017008 5.356533 6.228195 5.842484 14 C 4.220740 3.675759 4.658597 5.306907 4.573951 15 H 4.882191 4.047572 5.615145 5.940595 4.768468 16 H 4.924287 4.602566 4.928773 6.007287 5.562127 17 C 3.673538 4.215069 2.634345 4.571265 5.302138 18 H 4.041235 4.873730 2.432339 4.761383 5.932757 19 H 4.601993 4.919754 3.715142 5.561131 6.003749 11 12 13 14 15 11 O 0.000000 12 O 2.609068 0.000000 13 S 1.410641 1.410732 0.000000 14 C 3.298360 3.441934 2.970030 0.000000 15 H 3.323350 4.152012 3.342371 1.080400 0.000000 16 H 3.127993 3.267402 2.974573 1.080368 1.796197 17 C 4.679721 2.951503 3.736411 2.942263 4.022517 18 H 5.497609 3.443503 4.488365 4.023158 5.103349 19 H 4.123138 2.803205 3.448401 2.704312 3.726833 16 17 18 19 16 H 0.000000 17 C 2.708257 0.000000 18 H 3.732225 1.080949 0.000000 19 H 2.095002 1.080810 1.799523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058424 0.6042636 0.5424089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6018904280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000488 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119617338871E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178410 0.000081025 0.000175139 2 6 0.000305560 0.000057081 0.000211404 3 1 -0.000011415 0.000008602 -0.000003299 4 6 -0.000017454 0.000032680 0.000005036 5 6 0.000290302 -0.000053471 0.000121767 6 6 0.000104728 -0.000089725 -0.000016692 7 6 -0.000050121 -0.000054602 -0.000101890 8 1 0.000034722 -0.000010895 0.000015785 9 1 0.000005733 -0.000013681 -0.000005809 10 1 -0.000021245 -0.000002569 -0.000017134 11 8 0.000113192 -0.000443762 -0.000138593 12 8 -0.000843030 0.000126124 -0.000352787 13 16 -0.000930677 0.000051964 -0.000684456 14 6 0.000237598 0.000162617 0.000318289 15 1 0.000013237 0.000016765 0.000028693 16 1 0.000030271 0.000017207 0.000033303 17 6 0.000467444 0.000098043 0.000340952 18 1 0.000048943 0.000002664 0.000034708 19 1 0.000043803 0.000013934 0.000035584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930677 RMS 0.000240913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009432064 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.00418 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732783 -0.571871 0.788952 2 6 0 1.102333 0.863557 0.674275 3 1 0 1.334478 -2.595978 0.217854 4 6 0 1.622090 -1.547957 0.136039 5 6 0 2.343109 1.184678 -0.050786 6 6 0 3.113220 0.232292 -0.611147 7 6 0 2.740499 -1.173745 -0.515007 8 1 0 2.605572 2.241286 -0.115822 9 1 0 4.028803 0.472153 -1.148565 10 1 0 3.401614 -1.898831 -0.988036 11 8 0 -3.230178 -0.861555 -0.197671 12 8 0 -1.778142 1.219222 -0.809335 13 16 0 -2.169230 -0.135493 -0.777710 14 6 0 -0.362868 -0.991369 1.446218 15 1 0 -0.642851 -2.031086 1.534675 16 1 0 -1.030648 -0.336477 1.986907 17 6 0 0.348183 1.851665 1.185379 18 1 0 0.598029 2.899022 1.090535 19 1 0 -0.580780 1.690580 1.713791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486666 0.000000 3 H 2.187509 3.497227 0.000000 4 C 1.473060 2.524925 1.089845 0.000000 5 C 2.526614 1.472534 3.922099 2.832325 0.000000 6 C 2.876358 2.468699 3.442423 2.439475 1.346891 7 C 2.468499 2.872035 2.129959 1.347120 2.436305 8 H 3.498544 2.186805 5.012598 3.922886 1.090659 9 H 3.963295 3.469895 4.305800 3.394601 2.134098 10 H 3.470039 3.959894 2.492636 2.133861 3.392183 11 O 4.094191 4.744150 4.900711 4.911926 5.938870 12 O 3.473799 3.259560 5.029838 4.484706 4.190620 13 S 3.326640 3.716112 4.395578 4.147783 4.757360 14 C 1.344778 2.486656 2.639058 2.442626 3.781338 15 H 2.139574 3.487824 2.441915 2.705468 4.665918 16 H 2.144806 2.777173 3.718697 3.454044 4.224730 17 C 2.485679 1.343996 4.657296 3.779072 2.439817 18 H 3.486576 2.137922 5.612392 4.662123 2.699425 19 H 2.774791 2.144162 4.927537 4.222566 3.452362 6 7 8 9 10 6 C 0.000000 7 C 1.457774 0.000000 8 H 2.130519 3.440929 0.000000 9 H 1.088413 2.184057 2.494390 0.000000 10 H 2.183324 1.089302 4.305231 2.457784 0.000000 11 O 6.450284 5.987249 6.609864 7.441491 6.758794 12 O 4.993869 5.121625 4.554396 5.864623 6.048476 13 S 5.297857 5.025179 5.374561 6.238781 5.847043 14 C 4.220578 3.675670 4.658504 5.306747 4.573883 15 H 4.882162 4.047628 5.615118 5.940567 4.768570 16 H 4.923924 4.602406 4.928329 6.006922 5.562031 17 C 3.673596 4.215163 2.634527 4.571358 5.302207 18 H 4.041455 4.873949 2.432723 4.761668 5.932954 19 H 4.601911 4.919634 3.715320 5.561107 6.003600 11 12 13 14 15 11 O 0.000000 12 O 2.610014 0.000000 13 S 1.410398 1.410391 0.000000 14 C 3.307672 3.460814 2.990205 0.000000 15 H 3.326122 4.165066 3.357117 1.080383 0.000000 16 H 3.144205 3.286018 2.996643 1.080351 1.796274 17 C 4.698836 2.983308 3.760303 2.942188 4.022426 18 H 5.518748 3.475258 4.511800 4.023055 5.103235 19 H 4.145647 2.832317 3.473513 2.704058 3.726491 16 17 18 19 16 H 0.000000 17 C 2.707690 0.000000 18 H 3.731557 1.080914 0.000000 19 H 2.094262 1.080805 1.799547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969373 0.6010748 0.5403026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2695541738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120766905859E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167046 0.000073639 0.000165185 2 6 0.000283931 0.000051805 0.000195585 3 1 -0.000010535 0.000008212 -0.000002621 4 6 -0.000015774 0.000030189 0.000008038 5 6 0.000268237 -0.000051828 0.000109583 6 6 0.000095988 -0.000084421 -0.000015608 7 6 -0.000046594 -0.000051358 -0.000091250 8 1 0.000031979 -0.000010430 0.000014061 9 1 0.000005053 -0.000012827 -0.000005393 10 1 -0.000019894 -0.000002176 -0.000015275 11 8 0.000124239 -0.000408820 -0.000134654 12 8 -0.000794910 0.000120007 -0.000315239 13 16 -0.000874154 0.000053046 -0.000645785 14 6 0.000224038 0.000149969 0.000298876 15 1 0.000012519 0.000015594 0.000026865 16 1 0.000029006 0.000015564 0.000031619 17 6 0.000433658 0.000088770 0.000312131 18 1 0.000045159 0.000002312 0.000031274 19 1 0.000041011 0.000012755 0.000032607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874154 RMS 0.000225443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010268617 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.27359 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737466 -0.569687 0.793821 2 6 0 1.110502 0.864965 0.679832 3 1 0 1.330965 -2.594544 0.216845 4 6 0 1.621714 -1.547287 0.136240 5 6 0 2.350665 1.183463 -0.047561 6 6 0 3.116229 0.229711 -0.611785 7 6 0 2.739202 -1.175350 -0.517632 8 1 0 2.616511 2.239311 -0.110972 9 1 0 4.031295 0.467672 -1.150947 10 1 0 3.396424 -1.901515 -0.994373 11 8 0 -3.228580 -0.871341 -0.199956 12 8 0 -1.795241 1.222180 -0.816056 13 16 0 -2.178167 -0.134548 -0.785056 14 6 0 -0.356392 -0.987132 1.455133 15 1 0 -0.638708 -2.026185 1.543797 16 1 0 -1.021648 -0.330645 1.996968 17 6 0 0.360536 1.854359 1.194426 18 1 0 0.613389 2.901109 1.101243 19 1 0 -0.567585 1.694905 1.724799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486733 0.000000 3 H 2.187508 3.497308 0.000000 4 C 1.473096 2.525033 1.089853 0.000000 5 C 2.526632 1.472599 3.922121 2.832339 0.000000 6 C 2.876331 2.468757 3.442413 2.439434 1.346877 7 C 2.468539 2.872188 2.129953 1.347095 2.436375 8 H 3.498561 2.186838 5.012608 3.922889 1.090647 9 H 3.963275 3.469960 4.305787 3.394553 2.134088 10 H 3.470082 3.960027 2.492681 2.133860 3.392219 11 O 4.099769 4.755671 4.892095 4.908694 5.947555 12 O 3.495296 3.287647 5.040578 4.500267 4.216708 13 S 3.344116 3.736344 4.401067 4.157369 4.774031 14 C 1.344663 2.486591 2.638996 2.442572 3.781234 15 H 2.139558 3.487825 2.442017 2.705563 4.665899 16 H 2.144571 2.776759 3.718718 3.453967 4.224348 17 C 2.485671 1.343933 4.657267 3.779091 2.439928 18 H 3.486592 2.137894 5.612421 4.662207 2.699665 19 H 2.774573 2.143999 4.927250 4.222365 3.452393 6 7 8 9 10 6 C 0.000000 7 C 1.457810 0.000000 8 H 2.130499 3.440978 0.000000 9 H 1.088424 2.184059 2.494367 0.000000 10 H 2.183348 1.089284 4.305241 2.457768 0.000000 11 O 6.452791 5.983958 6.621869 7.443327 6.751521 12 O 5.014903 5.137935 4.582057 5.884722 6.061572 13 S 5.309739 5.033418 5.392451 6.249316 5.851670 14 C 4.220421 3.675585 4.658409 5.306590 4.573817 15 H 4.882126 4.047677 5.615084 5.940530 4.768663 16 H 4.923577 4.602252 4.927908 6.006572 5.561934 17 C 3.673653 4.215250 2.634705 4.571449 5.302268 18 H 4.041663 4.874151 2.433093 4.761938 5.933135 19 H 4.601837 4.919522 3.715494 5.561089 6.003458 11 12 13 14 15 11 O 0.000000 12 O 2.610913 0.000000 13 S 1.410168 1.410073 0.000000 14 C 3.316955 3.479892 3.010683 0.000000 15 H 3.328930 4.178319 3.372207 1.080368 0.000000 16 H 3.160597 3.304968 3.019213 1.080336 1.796347 17 C 4.717573 3.014807 3.784060 2.942113 4.022335 18 H 5.539424 3.506613 4.534989 4.022951 5.103119 19 H 4.167876 2.861216 3.498607 2.703821 3.726169 16 17 18 19 16 H 0.000000 17 C 2.707166 0.000000 18 H 3.730938 1.080880 0.000000 19 H 2.093586 1.080801 1.799569 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881094 0.5979187 0.5382047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9408367423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121839790993E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156884 0.000066239 0.000156759 2 6 0.000263610 0.000046542 0.000180748 3 1 -0.000009651 0.000007784 -0.000001946 4 6 -0.000013731 0.000027603 0.000011127 5 6 0.000247540 -0.000050284 0.000098484 6 6 0.000087539 -0.000079317 -0.000014971 7 6 -0.000043441 -0.000048400 -0.000081869 8 1 0.000029414 -0.000009975 0.000012515 9 1 0.000004376 -0.000012000 -0.000005054 10 1 -0.000018678 -0.000001800 -0.000013631 11 8 0.000134601 -0.000375699 -0.000131831 12 8 -0.000749010 0.000114453 -0.000279980 13 16 -0.000823078 0.000055116 -0.000610943 14 6 0.000212902 0.000137548 0.000282803 15 1 0.000012044 0.000014411 0.000025433 16 1 0.000027929 0.000013981 0.000030168 17 6 0.000401011 0.000080128 0.000284470 18 1 0.000041519 0.000002027 0.000028028 19 1 0.000038220 0.000011642 0.000029692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823078 RMS 0.000211210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011226174 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.54301 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742196 -0.567567 0.798776 2 6 0 1.118620 0.866303 0.685324 3 1 0 1.327533 -2.593142 0.216016 4 6 0 1.621378 -1.546654 0.136556 5 6 0 2.358122 1.182203 -0.044446 6 6 0 3.119179 0.227105 -0.612449 7 6 0 2.737915 -1.176970 -0.520163 8 1 0 2.627286 2.237287 -0.106334 9 1 0 4.033702 0.463180 -1.153376 10 1 0 3.391263 -1.904196 -1.000557 11 8 0 -3.226676 -0.881110 -0.202306 12 8 0 -1.812467 1.225256 -0.822437 13 16 0 -2.187135 -0.133493 -0.792545 14 6 0 -0.349793 -0.982996 1.464215 15 1 0 -0.634413 -2.021388 1.553093 16 1 0 -1.012430 -0.324961 2.007356 17 6 0 0.372737 1.856977 1.203231 18 1 0 0.628483 2.903118 1.111503 19 1 0 -0.554501 1.699150 1.735623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486791 0.000000 3 H 2.187505 3.497378 0.000000 4 C 1.473128 2.525128 1.089861 0.000000 5 C 2.526644 1.472658 3.922140 2.832351 0.000000 6 C 2.876300 2.468810 3.442404 2.439393 1.346865 7 C 2.468575 2.872329 2.129948 1.347071 2.436441 8 H 3.498570 2.186869 5.012615 3.922889 1.090634 9 H 3.963250 3.470019 4.305774 3.394506 2.134078 10 H 3.470120 3.960147 2.492725 2.133860 3.392254 11 O 4.105170 4.766858 4.883325 4.905242 5.955849 12 O 3.516938 3.315640 5.051549 4.516021 4.242751 13 S 3.361800 3.756555 4.406808 4.167135 4.790622 14 C 1.344557 2.486527 2.638938 2.442520 3.781130 15 H 2.139542 3.487822 2.442112 2.705650 4.665874 16 H 2.144351 2.776374 3.718733 3.453892 4.223986 17 C 2.485659 1.343877 4.657230 3.779101 2.440035 18 H 3.486601 2.137868 5.612436 4.662278 2.699893 19 H 2.774367 2.143851 4.926969 4.222168 3.452426 6 7 8 9 10 6 C 0.000000 7 C 1.457843 0.000000 8 H 2.130479 3.441024 0.000000 9 H 1.088433 2.184060 2.494346 0.000000 10 H 2.183370 1.089266 4.305251 2.457754 0.000000 11 O 6.454938 5.980377 6.633437 7.444780 6.743962 12 O 5.036023 5.154419 4.609601 5.904912 6.074867 13 S 5.321600 5.041741 5.410188 6.259795 5.856380 14 C 4.220266 3.675503 4.658310 5.306434 4.573753 15 H 4.882084 4.047719 5.615041 5.940484 4.768745 16 H 4.923246 4.602104 4.927508 6.006235 5.561838 17 C 3.673706 4.215328 2.634880 4.571536 5.302321 18 H 4.041859 4.874336 2.433449 4.762194 5.933298 19 H 4.601769 4.919414 3.715665 5.561074 6.003319 11 12 13 14 15 11 O 0.000000 12 O 2.611767 0.000000 13 S 1.409950 1.409775 0.000000 14 C 3.326278 3.499224 3.031575 0.000000 15 H 3.331890 4.191855 3.387788 1.080354 0.000000 16 H 3.177231 3.324299 3.042373 1.080324 1.796417 17 C 4.735866 3.045903 3.807628 2.942042 4.022246 18 H 5.559562 3.537454 4.557862 4.022849 5.103005 19 H 4.189729 2.889763 3.523592 2.703604 3.725869 16 17 18 19 16 H 0.000000 17 C 2.706688 0.000000 18 H 3.730368 1.080848 0.000000 19 H 2.092979 1.080796 1.799588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6793426 0.5947958 0.5361168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6156881082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122841790663E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147762 0.000058878 0.000149653 2 6 0.000244562 0.000041328 0.000166787 3 1 -0.000008789 0.000007330 -0.000001304 4 6 -0.000011434 0.000024951 0.000014185 5 6 0.000228199 -0.000048837 0.000088394 6 6 0.000079499 -0.000074458 -0.000014607 7 6 -0.000040598 -0.000045727 -0.000073567 8 1 0.000027023 -0.000009533 0.000011131 9 1 0.000003727 -0.000011208 -0.000004763 10 1 -0.000017585 -0.000001441 -0.000012182 11 8 0.000144348 -0.000344361 -0.000130068 12 8 -0.000705487 0.000109443 -0.000246954 13 16 -0.000777021 0.000057944 -0.000579338 14 6 0.000203967 0.000125445 0.000269606 15 1 0.000011775 0.000013226 0.000024339 16 1 0.000027034 0.000012461 0.000028925 17 6 0.000369540 0.000072143 0.000257944 18 1 0.000038023 0.000001813 0.000024950 19 1 0.000035454 0.000010604 0.000026870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777021 RMS 0.000198153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012319316 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 7.81241 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746988 -0.565530 0.803837 2 6 0 1.126671 0.867561 0.690742 3 1 0 1.324208 -2.591786 0.215386 4 6 0 1.621095 -1.546068 0.136997 5 6 0 2.365464 1.180896 -0.041442 6 6 0 3.122059 0.224478 -0.613145 7 6 0 2.736638 -1.178607 -0.522609 8 1 0 2.637878 2.235216 -0.101905 9 1 0 4.036013 0.458687 -1.155862 10 1 0 3.386131 -1.906871 -1.006606 11 8 0 -3.224453 -0.890852 -0.204740 12 8 0 -1.829800 1.228459 -0.828448 13 16 0 -2.196144 -0.132304 -0.800191 14 6 0 -0.343027 -0.978988 1.473529 15 1 0 -0.629893 -2.016726 1.562657 16 1 0 -1.002953 -0.319455 2.018131 17 6 0 0.384737 1.859508 1.211746 18 1 0 0.643244 2.905044 1.121250 19 1 0 -0.541594 1.703298 1.746179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486842 0.000000 3 H 2.187502 3.497436 0.000000 4 C 1.473157 2.525211 1.089868 0.000000 5 C 2.526651 1.472712 3.922155 2.832359 0.000000 6 C 2.876267 2.468857 3.442394 2.439352 1.346854 7 C 2.468608 2.872459 2.129945 1.347050 2.436503 8 H 3.498573 2.186897 5.012619 3.922886 1.090622 9 H 3.963221 3.470072 4.305762 3.394459 2.134070 10 H 3.470154 3.960255 2.492769 2.133860 3.392287 11 O 4.110403 4.777676 4.874423 4.901574 5.963722 12 O 3.538728 3.343487 5.062768 4.531971 4.268709 13 S 3.379737 3.776732 4.412859 4.177124 4.807126 14 C 1.344458 2.486464 2.638884 2.442472 3.781025 15 H 2.139527 3.487816 2.442200 2.705729 4.665842 16 H 2.144145 2.776017 3.718744 3.453820 4.223639 17 C 2.485644 1.343827 4.657183 3.779102 2.440138 18 H 3.486604 2.137844 5.612436 4.662333 2.700108 19 H 2.774173 2.143714 4.926691 4.221974 3.452460 6 7 8 9 10 6 C 0.000000 7 C 1.457873 0.000000 8 H 2.130461 3.441066 0.000000 9 H 1.088442 2.184060 2.494326 0.000000 10 H 2.183390 1.089249 4.305259 2.457740 0.000000 11 O 6.456700 5.976491 6.644532 7.445821 6.736104 12 O 5.057197 5.171060 4.636979 5.925159 6.088347 13 S 5.333438 5.050162 5.427755 6.270212 5.861185 14 C 4.220113 3.675424 4.658207 5.306278 4.573691 15 H 4.882034 4.047753 5.614989 5.940428 4.768818 16 H 4.922927 4.601961 4.927125 6.005907 5.561743 17 C 3.673756 4.215397 2.635049 4.571617 5.302364 18 H 4.042040 4.874503 2.433793 4.762435 5.933442 19 H 4.601703 4.919307 3.715831 5.561060 6.003179 11 12 13 14 15 11 O 0.000000 12 O 2.612575 0.000000 13 S 1.409743 1.409497 0.000000 14 C 3.335712 3.518865 3.052985 0.000000 15 H 3.335120 4.205756 3.404003 1.080341 0.000000 16 H 3.194169 3.344059 3.066214 1.080314 1.796485 17 C 4.753647 3.076489 3.830946 2.941976 4.022163 18 H 5.579083 3.567662 4.580343 4.022752 5.102895 19 H 4.211109 2.917816 3.548375 2.703409 3.725594 16 17 18 19 16 H 0.000000 17 C 2.706256 0.000000 18 H 3.729847 1.080816 0.000000 19 H 2.092448 1.080791 1.799603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706241 0.5917069 0.5340409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2940909404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123778536259E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139557 0.000051599 0.000143675 2 6 0.000226754 0.000036183 0.000153658 3 1 -0.000007950 0.000006860 -0.000000692 4 6 -0.000009027 0.000022284 0.000017116 5 6 0.000210187 -0.000047481 0.000079226 6 6 0.000071983 -0.000069890 -0.000014373 7 6 -0.000038011 -0.000043332 -0.000066202 8 1 0.000024799 -0.000009100 0.000009890 9 1 0.000003114 -0.000010455 -0.000004511 10 1 -0.000016595 -0.000001104 -0.000010898 11 8 0.000153505 -0.000314797 -0.000129313 12 8 -0.000664535 0.000104943 -0.000216169 13 16 -0.000735508 0.000061336 -0.000550429 14 6 0.000196981 0.000113763 0.000258833 15 1 0.000011689 0.000012045 0.000023531 16 1 0.000026314 0.000011007 0.000027864 17 6 0.000339326 0.000064832 0.000232581 18 1 0.000034684 0.000001663 0.000022044 19 1 0.000032733 0.000009644 0.000024168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735508 RMS 0.000186218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013546095 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26941 NET REACTION COORDINATE UP TO THIS POINT = 8.08182 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751854 -0.563594 0.809025 2 6 0 1.134633 0.868730 0.696073 3 1 0 1.321012 -2.590490 0.214967 4 6 0 1.620879 -1.545541 0.137575 5 6 0 2.372676 1.179541 -0.038552 6 6 0 3.124862 0.221831 -0.613877 7 6 0 2.735372 -1.180264 -0.524972 8 1 0 2.648266 2.233098 -0.097684 9 1 0 4.038216 0.454200 -1.158406 10 1 0 3.381026 -1.909537 -1.012533 11 8 0 -3.221898 -0.900558 -0.207277 12 8 0 -1.847219 1.231800 -0.834060 13 16 0 -2.205201 -0.130961 -0.808004 14 6 0 -0.336047 -0.975136 1.483132 15 1 0 -0.625079 -2.012234 1.572576 16 1 0 -0.993175 -0.314160 2.029350 17 6 0 0.396484 1.861941 1.219918 18 1 0 0.657603 2.906883 1.130420 19 1 0 -0.528932 1.707333 1.756387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486886 0.000000 3 H 2.187499 3.497485 0.000000 4 C 1.473183 2.525284 1.089875 0.000000 5 C 2.526652 1.472762 3.922168 2.832365 0.000000 6 C 2.876231 2.468898 3.442383 2.439312 1.346845 7 C 2.468638 2.872576 2.129944 1.347030 2.436562 8 H 3.498570 2.186924 5.012620 3.922880 1.090610 9 H 3.963189 3.470119 4.305750 3.394414 2.134062 10 H 3.470185 3.960351 2.492812 2.133860 3.392317 11 O 4.115474 4.788088 4.865408 4.897695 5.971142 12 O 3.560667 3.371137 5.074253 4.548120 4.294540 13 S 3.397960 3.796857 4.419268 4.187367 4.823529 14 C 1.344365 2.486404 2.638836 2.442427 3.780918 15 H 2.139512 3.487807 2.442284 2.705801 4.665801 16 H 2.143954 2.775684 3.718753 3.453751 4.223306 17 C 2.485627 1.343781 4.657126 3.779093 2.440236 18 H 3.486601 2.137822 5.612421 4.662373 2.700311 19 H 2.773990 2.143589 4.926414 4.221781 3.452492 6 7 8 9 10 6 C 0.000000 7 C 1.457902 0.000000 8 H 2.130445 3.441105 0.000000 9 H 1.088450 2.184059 2.494308 0.000000 10 H 2.183409 1.089231 4.305266 2.457728 0.000000 11 O 6.458052 5.972289 6.655122 7.446427 6.727934 12 O 5.078395 5.187844 4.664143 5.945436 6.101999 13 S 5.345252 5.058697 5.445134 6.280562 5.866098 14 C 4.219961 3.675347 4.658098 5.306120 4.573629 15 H 4.881975 4.047779 5.614927 5.940360 4.768880 16 H 4.922617 4.601821 4.926753 6.005586 5.561647 17 C 3.673801 4.215454 2.635215 4.571693 5.302394 18 H 4.042208 4.874651 2.434126 4.762660 5.933564 19 H 4.601639 4.919197 3.715993 5.561044 6.003036 11 12 13 14 15 11 O 0.000000 12 O 2.613341 0.000000 13 S 1.409547 1.409237 0.000000 14 C 3.345323 3.538868 3.075008 0.000000 15 H 3.338738 4.220104 3.420984 1.080329 0.000000 16 H 3.211475 3.364298 3.090817 1.080306 1.796550 17 C 4.770846 3.106462 3.853945 2.941920 4.022088 18 H 5.597907 3.597112 4.602351 4.022663 5.102792 19 H 4.231919 2.945238 3.572857 2.703242 3.725347 16 17 18 19 16 H 0.000000 17 C 2.705873 0.000000 18 H 3.729378 1.080785 0.000000 19 H 2.092000 1.080786 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6619439 0.5886532 0.5319789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9760688641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000480 0.000096 0.000391 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124655528522E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132088 0.000044486 0.000138663 2 6 0.000210145 0.000031177 0.000141288 3 1 -0.000007156 0.000006379 -0.000000133 4 6 -0.000006556 0.000019621 0.000019883 5 6 0.000193496 -0.000046204 0.000070961 6 6 0.000065022 -0.000065648 -0.000014222 7 6 -0.000035651 -0.000041216 -0.000059654 8 1 0.000022747 -0.000008679 0.000008787 9 1 0.000002559 -0.000009748 -0.000004275 10 1 -0.000015702 -0.000000795 -0.000009757 11 8 0.000162124 -0.000286977 -0.000129449 12 8 -0.000626259 0.000100868 -0.000187678 13 16 -0.000698152 0.000065117 -0.000523751 14 6 0.000191722 0.000102599 0.000250063 15 1 0.000011750 0.000010886 0.000022948 16 1 0.000025756 0.000009625 0.000026950 17 6 0.000310483 0.000058176 0.000208470 18 1 0.000031506 0.000001572 0.000019303 19 1 0.000030078 0.000008761 0.000021605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698152 RMS 0.000175358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014915728 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 8.35122 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756804 -0.561775 0.814355 2 6 0 1.142487 0.869801 0.701303 3 1 0 1.317965 -2.589268 0.214769 4 6 0 1.620742 -1.545083 0.138294 5 6 0 2.379744 1.178137 -0.035778 6 6 0 3.127579 0.219167 -0.614645 7 6 0 2.734120 -1.181942 -0.527256 8 1 0 2.658430 2.230936 -0.093669 9 1 0 4.040306 0.449727 -1.161006 10 1 0 3.375953 -1.912190 -1.018351 11 8 0 -3.218999 -0.910212 -0.209936 12 8 0 -1.864702 1.235288 -0.839248 13 16 0 -2.214311 -0.129445 -0.815988 14 6 0 -0.328815 -0.971470 1.493078 15 1 0 -0.619906 -2.007944 1.582928 16 1 0 -0.983056 -0.309105 2.041063 17 6 0 0.407927 1.864269 1.227697 18 1 0 0.671488 2.908630 1.138947 19 1 0 -0.516582 1.711243 1.766169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486923 0.000000 3 H 2.187495 3.497522 0.000000 4 C 1.473208 2.525345 1.089883 0.000000 5 C 2.526648 1.472808 3.922179 2.832369 0.000000 6 C 2.876192 2.468933 3.442373 2.439273 1.346836 7 C 2.468665 2.872682 2.129944 1.347011 2.436618 8 H 3.498559 2.186950 5.012618 3.922871 1.090597 9 H 3.963152 3.470160 4.305739 3.394369 2.134054 10 H 3.470212 3.960435 2.492856 2.133861 3.392345 11 O 4.120387 4.798059 4.856300 4.893610 5.978082 12 O 3.582755 3.398539 5.086015 4.564468 4.320203 13 S 3.416496 3.816903 4.426078 4.197894 4.839818 14 C 1.344278 2.486346 2.638793 2.442384 3.780807 15 H 2.139496 3.487795 2.442364 2.705866 4.665750 16 H 2.143774 2.775376 3.718762 3.453684 4.222982 17 C 2.485610 1.343740 4.657058 3.779074 2.440329 18 H 3.486596 2.137802 5.612390 4.662397 2.700504 19 H 2.773819 2.143473 4.926134 4.221586 3.452523 6 7 8 9 10 6 C 0.000000 7 C 1.457928 0.000000 8 H 2.130430 3.441142 0.000000 9 H 1.088458 2.184057 2.494293 0.000000 10 H 2.183426 1.089213 4.305272 2.457716 0.000000 11 O 6.458974 5.967760 6.665171 7.446576 6.719441 12 O 5.099590 5.204758 4.691047 5.965715 6.115812 13 S 5.357037 5.067355 5.462301 6.290843 5.871131 14 C 4.219807 3.675271 4.657982 5.305957 4.573569 15 H 4.881905 4.047796 5.614852 5.940278 4.768932 16 H 4.922314 4.601685 4.926389 6.005268 5.561551 17 C 3.673839 4.215500 2.635377 4.571763 5.302410 18 H 4.042361 4.874779 2.434451 4.762870 5.933664 19 H 4.601573 4.919083 3.716150 5.561026 6.002886 11 12 13 14 15 11 O 0.000000 12 O 2.614064 0.000000 13 S 1.409360 1.408994 0.000000 14 C 3.355172 3.559281 3.097723 0.000000 15 H 3.342852 4.234975 3.438849 1.080318 0.000000 16 H 3.229205 3.385062 3.116248 1.080299 1.796613 17 C 4.787393 3.135717 3.876554 2.941876 4.022023 18 H 5.615954 3.625685 4.623797 4.022585 5.102698 19 H 4.252068 2.971895 3.596936 2.703107 3.725132 16 17 18 19 16 H 0.000000 17 C 2.705542 0.000000 18 H 3.728961 1.080755 0.000000 19 H 2.091643 1.080780 1.799626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6532962 0.5856368 0.5299330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6617073517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125478114346E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125248 0.000037585 0.000134476 2 6 0.000194712 0.000026335 0.000129719 3 1 -0.000006411 0.000005900 0.000000373 4 6 -0.000004126 0.000017006 0.000022429 5 6 0.000178074 -0.000045002 0.000063492 6 6 0.000058673 -0.000061751 -0.000014060 7 6 -0.000033486 -0.000039357 -0.000053803 8 1 0.000020853 -0.000008267 0.000007803 9 1 0.000002062 -0.000009091 -0.000004054 10 1 -0.000014894 -0.000000512 -0.000008746 11 8 0.000170172 -0.000260891 -0.000130386 12 8 -0.000590797 0.000097173 -0.000161530 13 16 -0.000664393 0.000069096 -0.000498835 14 6 0.000187915 0.000092055 0.000242830 15 1 0.000011927 0.000009764 0.000022540 16 1 0.000025341 0.000008320 0.000026155 17 6 0.000283110 0.000052160 0.000185659 18 1 0.000028505 0.000001520 0.000016736 19 1 0.000027515 0.000007957 0.000019204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664393 RMS 0.000165508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016423924 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 8.62062 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761845 -0.560087 0.819836 2 6 0 1.150212 0.870767 0.706416 3 1 0 1.315084 -2.588132 0.214796 4 6 0 1.620691 -1.544704 0.139161 5 6 0 2.386653 1.176682 -0.033121 6 6 0 3.130205 0.216488 -0.615448 7 6 0 2.732884 -1.183643 -0.529462 8 1 0 2.668348 2.228729 -0.089858 9 1 0 4.042280 0.445277 -1.163655 10 1 0 3.370913 -1.914828 -1.024065 11 8 0 -3.215747 -0.919805 -0.212735 12 8 0 -1.882232 1.238931 -0.843995 13 16 0 -2.223470 -0.127738 -0.824137 14 6 0 -0.321296 -0.968014 1.503406 15 1 0 -0.614319 -2.003887 1.593777 16 1 0 -0.972565 -0.304318 2.053309 17 6 0 0.419015 1.866484 1.235034 18 1 0 0.684833 2.910283 1.146771 19 1 0 -0.504606 1.715014 1.775454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486955 0.000000 3 H 2.187490 3.497550 0.000000 4 C 1.473230 2.525397 1.089890 0.000000 5 C 2.526639 1.472850 3.922187 2.832371 0.000000 6 C 2.876150 2.468963 3.442363 2.439234 1.346829 7 C 2.468688 2.872777 2.129946 1.346995 2.436671 8 H 3.498541 2.186973 5.012613 3.922860 1.090584 9 H 3.963110 3.470196 4.305728 3.394325 2.134047 10 H 3.470235 3.960508 2.492900 2.133861 3.392370 11 O 4.125146 4.807554 4.847115 4.889321 5.984514 12 O 3.604989 3.425644 5.098067 4.581014 4.345662 13 S 3.435357 3.836839 4.433315 4.208718 4.855971 14 C 1.344198 2.486291 2.638757 2.442346 3.780691 15 H 2.139479 3.487780 2.442443 2.705925 4.665689 16 H 2.143607 2.775090 3.718773 3.453621 4.222665 17 C 2.485592 1.343703 4.656976 3.779043 2.440418 18 H 3.486587 2.137784 5.612341 4.662405 2.700687 19 H 2.773660 2.143366 4.925850 4.221387 3.452553 6 7 8 9 10 6 C 0.000000 7 C 1.457952 0.000000 8 H 2.130416 3.441177 0.000000 9 H 1.088464 2.184055 2.494279 0.000000 10 H 2.183441 1.089195 4.305277 2.457705 0.000000 11 O 6.459446 5.962897 6.674649 7.446250 6.710620 12 O 5.120757 5.221791 4.717648 5.985976 6.129777 13 S 5.368788 5.076142 5.479232 6.301050 5.876290 14 C 4.219650 3.675196 4.657856 5.305789 4.573509 15 H 4.881824 4.047804 5.614763 5.940180 4.768973 16 H 4.922014 4.601551 4.926027 6.004949 5.561455 17 C 3.673870 4.215532 2.635537 4.571824 5.302410 18 H 4.042499 4.874885 2.434769 4.763063 5.933739 19 H 4.601505 4.918963 3.716305 5.561003 6.002726 11 12 13 14 15 11 O 0.000000 12 O 2.614745 0.000000 13 S 1.409183 1.408766 0.000000 14 C 3.365310 3.580143 3.121184 0.000000 15 H 3.347558 4.250436 3.457689 1.080307 0.000000 16 H 3.247405 3.406388 3.142553 1.080294 1.796676 17 C 4.803221 3.164162 3.898696 2.941846 4.021970 18 H 5.633147 3.653271 4.644596 4.022521 5.102615 19 H 4.271470 2.997670 3.620512 2.703008 3.724953 16 17 18 19 16 H 0.000000 17 C 2.705264 0.000000 18 H 3.728598 1.080725 0.000000 19 H 2.091386 1.080774 1.799632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6446796 0.5826599 0.5279057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3511446909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126251414391E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118893 0.000030970 0.000130961 2 6 0.000180382 0.000021723 0.000118916 3 1 -0.000005718 0.000005428 0.000000829 4 6 -0.000001800 0.000014470 0.000024741 5 6 0.000163902 -0.000043860 0.000056797 6 6 0.000052931 -0.000058217 -0.000013877 7 6 -0.000031510 -0.000037745 -0.000048565 8 1 0.000019119 -0.000007866 0.000006932 9 1 0.000001628 -0.000008485 -0.000003842 10 1 -0.000014158 -0.000000263 -0.000007844 11 8 0.000177682 -0.000236488 -0.000132025 12 8 -0.000558200 0.000093669 -0.000137754 13 16 -0.000633724 0.000073179 -0.000475196 14 6 0.000185258 0.000082231 0.000236709 15 1 0.000012196 0.000008697 0.000022253 16 1 0.000025047 0.000007094 0.000025413 17 6 0.000257319 0.000046740 0.000164240 18 1 0.000025685 0.000001499 0.000014344 19 1 0.000025067 0.000007225 0.000016969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633724 RMS 0.000156591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018074627 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 8.89002 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766980 -0.558544 0.825473 2 6 0 1.157788 0.871621 0.711400 3 1 0 1.312379 -2.587094 0.215050 4 6 0 1.620735 -1.544413 0.140176 5 6 0 2.393392 1.175176 -0.030582 6 6 0 3.132738 0.213795 -0.616282 7 6 0 2.731667 -1.185369 -0.531590 8 1 0 2.678006 2.226481 -0.086248 9 1 0 4.044136 0.440854 -1.166341 10 1 0 3.365913 -1.917451 -1.029680 11 8 0 -3.212133 -0.929321 -0.215693 12 8 0 -1.899793 1.242735 -0.848290 13 16 0 -2.232672 -0.125827 -0.832439 14 6 0 -0.313467 -0.964786 1.514142 15 1 0 -0.608274 -2.000086 1.605167 16 1 0 -0.961679 -0.299821 2.066110 17 6 0 0.429705 1.868579 1.241887 18 1 0 0.697578 2.911841 1.153842 19 1 0 -0.493059 1.718637 1.784182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486981 0.000000 3 H 2.187486 3.497567 0.000000 4 C 1.473250 2.525438 1.089896 0.000000 5 C 2.526625 1.472889 3.922194 2.832371 0.000000 6 C 2.876104 2.468988 3.442354 2.439196 1.346822 7 C 2.468709 2.872860 2.129949 1.346979 2.436721 8 H 3.498516 2.186995 5.012606 3.922847 1.090570 9 H 3.963063 3.470227 4.305718 3.394281 2.134041 10 H 3.470256 3.960568 2.492945 2.133862 3.392394 11 O 4.129750 4.816544 4.837867 4.884832 5.990416 12 O 3.627364 3.452414 5.110415 4.597758 4.370887 13 S 3.454537 3.856625 4.440997 4.219847 4.871966 14 C 1.344122 2.486238 2.638730 2.442311 3.780569 15 H 2.139460 3.487763 2.442521 2.705977 4.665615 16 H 2.143450 2.774825 3.718788 3.453562 4.222350 17 C 2.485574 1.343669 4.656880 3.778998 2.440503 18 H 3.486576 2.137767 5.612272 4.662396 2.700861 19 H 2.773513 2.143267 4.925557 4.221182 3.452582 6 7 8 9 10 6 C 0.000000 7 C 1.457974 0.000000 8 H 2.130404 3.441210 0.000000 9 H 1.088470 2.184052 2.494269 0.000000 10 H 2.183455 1.089177 4.305281 2.457695 0.000000 11 O 6.459456 5.957693 6.683530 7.445438 6.701467 12 O 5.141879 5.238932 4.743912 6.006202 6.143886 13 S 5.380492 5.085056 5.495899 6.311176 5.881579 14 C 4.219489 3.675121 4.657718 5.305612 4.573449 15 H 4.881728 4.047801 5.614658 5.940064 4.769005 16 H 4.921715 4.601417 4.925662 6.004625 5.561357 17 C 3.673893 4.215548 2.635696 4.571879 5.302392 18 H 4.042622 4.874969 2.435084 4.763242 5.933788 19 H 4.601433 4.918832 3.716459 5.560976 6.002551 11 12 13 14 15 11 O 0.000000 12 O 2.615386 0.000000 13 S 1.409014 1.408554 0.000000 14 C 3.375773 3.601481 3.145416 0.000000 15 H 3.352931 4.266540 3.477562 1.080297 0.000000 16 H 3.266104 3.428303 3.169745 1.080290 1.796737 17 C 4.818274 3.191721 3.920298 2.941834 4.021932 18 H 5.649424 3.679781 4.664666 4.022471 5.102546 19 H 4.290052 3.022465 3.643489 2.702950 3.724812 16 17 18 19 16 H 0.000000 17 C 2.705041 0.000000 18 H 3.728289 1.080696 0.000000 19 H 2.091234 1.080768 1.799634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6360972 0.5797256 0.5258992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0445777775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126980211762E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112892 0.000024722 0.000127956 2 6 0.000167095 0.000017391 0.000108880 3 1 -0.000005083 0.000004970 0.000001230 4 6 0.000000375 0.000012044 0.000026800 5 6 0.000150920 -0.000042769 0.000050807 6 6 0.000047781 -0.000055050 -0.000013641 7 6 -0.000029705 -0.000036360 -0.000043837 8 1 0.000017536 -0.000007478 0.000006161 9 1 0.000001256 -0.000007934 -0.000003639 10 1 -0.000013485 -0.000000048 -0.000007036 11 8 0.000184596 -0.000213735 -0.000134229 12 8 -0.000528445 0.000090279 -0.000116327 13 16 -0.000605520 0.000077188 -0.000452386 14 6 0.000183423 0.000073206 0.000231240 15 1 0.000012520 0.000007705 0.000022031 16 1 0.000024842 0.000005955 0.000024696 17 6 0.000233197 0.000041867 0.000144258 18 1 0.000023054 0.000001484 0.000012130 19 1 0.000022750 0.000006562 0.000014906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605520 RMS 0.000148505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019850561 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.15941 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772209 -0.557153 0.831264 2 6 0 1.165198 0.872360 0.716239 3 1 0 1.309859 -2.586163 0.215530 4 6 0 1.620875 -1.544216 0.141341 5 6 0 2.399951 1.173619 -0.028163 6 6 0 3.135175 0.211089 -0.617142 7 6 0 2.730470 -1.187122 -0.533639 8 1 0 2.687390 2.224192 -0.082837 9 1 0 4.045878 0.436461 -1.169053 10 1 0 3.360955 -1.920058 -1.035195 11 8 0 -3.208152 -0.938753 -0.218829 12 8 0 -1.917377 1.246704 -0.852131 13 16 0 -2.241905 -0.123705 -0.840870 14 6 0 -0.305316 -0.961801 1.525291 15 1 0 -0.601743 -1.996558 1.617119 16 1 0 -0.950389 -0.295626 2.079467 17 6 0 0.439959 1.870550 1.248224 18 1 0 0.709677 2.913304 1.160122 19 1 0 -0.481988 1.722105 1.792305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487003 0.000000 3 H 2.187481 3.497573 0.000000 4 C 1.473269 2.525469 1.089903 0.000000 5 C 2.526605 1.472925 3.922199 2.832369 0.000000 6 C 2.876054 2.469007 3.442345 2.439159 1.346816 7 C 2.468726 2.872932 2.129955 1.346965 2.436769 8 H 3.498482 2.187016 5.012597 3.922831 1.090557 9 H 3.963010 3.470253 4.305708 3.394238 2.134035 10 H 3.470272 3.960616 2.492992 2.133864 3.392415 11 O 4.134197 4.825005 4.828566 4.880145 5.995772 12 O 3.649875 3.478819 5.123067 4.614699 4.395860 13 S 3.474016 3.876220 4.449124 4.231272 4.887778 14 C 1.344052 2.486187 2.638714 2.442281 3.780438 15 H 2.139439 3.487744 2.442603 2.706024 4.665527 16 H 2.143304 2.774579 3.718809 3.453507 4.222033 17 C 2.485556 1.343638 4.656766 3.778940 2.440584 18 H 3.486564 2.137751 5.612183 4.662368 2.701028 19 H 2.773378 2.143176 4.925252 4.220968 3.452610 6 7 8 9 10 6 C 0.000000 7 C 1.457996 0.000000 8 H 2.130393 3.441241 0.000000 9 H 1.088475 2.184049 2.494261 0.000000 10 H 2.183468 1.089159 4.305286 2.457686 0.000000 11 O 6.458993 5.952145 6.691796 7.444132 6.691980 12 O 5.162945 5.256180 4.769819 6.026388 6.158140 13 S 5.392136 5.094091 5.512276 6.321211 5.886994 14 C 4.219322 3.675046 4.657566 5.305424 4.573390 15 H 4.881617 4.047789 5.614533 5.939926 4.769026 16 H 4.921412 4.601284 4.925290 6.004292 5.561259 17 C 3.673908 4.215547 2.635856 4.571925 5.302353 18 H 4.042731 4.875030 2.435399 4.763406 5.933808 19 H 4.601356 4.918689 3.716612 5.560944 6.002360 11 12 13 14 15 11 O 0.000000 12 O 2.615988 0.000000 13 S 1.408854 1.408356 0.000000 14 C 3.386583 3.623310 3.170410 0.000000 15 H 3.359021 4.283321 3.498488 1.080288 0.000000 16 H 3.285311 3.450814 3.197802 1.080287 1.796799 17 C 4.832509 3.218340 3.941290 2.941839 4.021909 18 H 5.664736 3.705149 4.683933 4.022437 5.102490 19 H 4.307759 3.046209 3.665779 2.702936 3.724713 16 17 18 19 16 H 0.000000 17 C 2.704875 0.000000 18 H 3.728035 1.080669 0.000000 19 H 2.091196 1.080761 1.799632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275573 0.5768371 0.5239160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7422447169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127668824555E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.35D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107119 0.000018913 0.000125276 2 6 0.000154769 0.000013396 0.000099597 3 1 -0.000004507 0.000004533 0.000001581 4 6 0.000002346 0.000009748 0.000028604 5 6 0.000139053 -0.000041722 0.000045453 6 6 0.000043200 -0.000052228 -0.000013335 7 6 -0.000028054 -0.000035182 -0.000039533 8 1 0.000016095 -0.000007106 0.000005478 9 1 0.000000944 -0.000007436 -0.000003440 10 1 -0.000012864 0.000000131 -0.000006306 11 8 0.000190861 -0.000192586 -0.000136871 12 8 -0.000501441 0.000086890 -0.000097181 13 16 -0.000579132 0.000080982 -0.000429934 14 6 0.000182052 0.000065045 0.000225987 15 1 0.000012863 0.000006807 0.000021822 16 1 0.000024685 0.000004909 0.000023959 17 6 0.000210811 0.000037485 0.000125733 18 1 0.000020622 0.000001457 0.000010101 19 1 0.000020578 0.000005963 0.000013010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579132 RMS 0.000141129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021736081 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.42880 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777526 -0.555919 0.837200 2 6 0 1.172428 0.872984 0.720923 3 1 0 1.307522 -2.585343 0.216232 4 6 0 1.621113 -1.544118 0.142652 5 6 0 2.406325 1.172009 -0.025863 6 6 0 3.137518 0.208369 -0.618022 7 6 0 2.729297 -1.188905 -0.535605 8 1 0 2.696496 2.221864 -0.079621 9 1 0 4.047513 0.432097 -1.171776 10 1 0 3.356046 -1.922654 -1.040605 11 8 0 -3.203802 -0.948092 -0.222160 12 8 0 -1.934983 1.250838 -0.855525 13 16 0 -2.251152 -0.121368 -0.849399 14 6 0 -0.296844 -0.959063 1.536844 15 1 0 -0.594721 -1.993308 1.629633 16 1 0 -0.938700 -0.291736 2.093361 17 6 0 0.449751 1.872399 1.254023 18 1 0 0.721100 2.914673 1.165591 19 1 0 -0.471425 1.725416 1.799788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487022 0.000000 3 H 2.187477 3.497569 0.000000 4 C 1.473286 2.525490 1.089909 0.000000 5 C 2.526579 1.472958 3.922203 2.832367 0.000000 6 C 2.875999 2.469021 3.442338 2.439123 1.346811 7 C 2.468739 2.872993 2.129962 1.346953 2.436815 8 H 3.498440 2.187037 5.012585 3.922815 1.090543 9 H 3.962949 3.470274 4.305700 3.394195 2.134030 10 H 3.470285 3.960651 2.493040 2.133866 3.392435 11 O 4.138480 4.832920 4.819214 4.875258 6.000574 12 O 3.672520 3.504849 5.136029 4.631842 4.420578 13 S 3.493758 3.895580 4.457679 4.242973 4.903379 14 C 1.343986 2.486138 2.638711 2.442257 3.780297 15 H 2.139416 3.487722 2.442690 2.706068 4.665424 16 H 2.143167 2.774351 3.718839 3.453457 4.221712 17 C 2.485539 1.343610 4.656634 3.778865 2.440662 18 H 3.486550 2.137737 5.612071 4.662321 2.701188 19 H 2.773256 2.143092 4.924931 4.220743 3.452638 6 7 8 9 10 6 C 0.000000 7 C 1.458016 0.000000 8 H 2.130385 3.441271 0.000000 9 H 1.088479 2.184045 2.494256 0.000000 10 H 2.183480 1.089140 4.305290 2.457678 0.000000 11 O 6.458053 5.946251 6.699436 7.442328 6.682158 12 O 5.183958 5.273538 4.795364 6.046537 6.172544 13 S 5.403705 5.103231 5.528337 6.331147 5.892526 14 C 4.219146 3.674970 4.657396 5.305222 4.573332 15 H 4.881490 4.047767 5.614386 5.939765 4.769038 16 H 4.921103 4.601150 4.924904 6.003946 5.561159 17 C 3.673913 4.215528 2.636018 4.571964 5.302291 18 H 4.042825 4.875066 2.435718 4.763558 5.933799 19 H 4.601273 4.918532 3.716768 5.560905 6.002148 11 12 13 14 15 11 O 0.000000 12 O 2.616552 0.000000 13 S 1.408703 1.408173 0.000000 14 C 3.397737 3.645626 3.196124 0.000000 15 H 3.365846 4.300790 3.520443 1.080280 0.000000 16 H 3.305015 3.473908 3.226668 1.080285 1.796862 17 C 4.845898 3.243993 3.961612 2.941864 4.021902 18 H 5.679054 3.729348 4.702341 4.022420 5.102450 19 H 4.324558 3.068862 3.687307 2.702969 3.724656 16 17 18 19 16 H 0.000000 17 C 2.704767 0.000000 18 H 3.727835 1.080641 0.000000 19 H 2.091275 1.080754 1.799627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6190723 0.5739978 0.5219580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4444037367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128320985496E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101476 0.000013621 0.000122734 2 6 0.000143307 0.000009788 0.000091018 3 1 -0.000003990 0.000004121 0.000001886 4 6 0.000004073 0.000007608 0.000030138 5 6 0.000128229 -0.000040713 0.000040666 6 6 0.000039144 -0.000049737 -0.000012947 7 6 -0.000026534 -0.000034190 -0.000035562 8 1 0.000014788 -0.000006753 0.000004875 9 1 0.000000690 -0.000006991 -0.000003242 10 1 -0.000012285 0.000000274 -0.000005637 11 8 0.000196426 -0.000172948 -0.000139830 12 8 -0.000477050 0.000083367 -0.000080178 13 16 -0.000553892 0.000084418 -0.000407392 14 6 0.000180758 0.000057788 0.000220532 15 1 0.000013188 0.000006018 0.000021577 16 1 0.000024535 0.000003964 0.000023167 17 6 0.000190188 0.000033540 0.000108664 18 1 0.000018387 0.000001402 0.000008252 19 1 0.000018562 0.000005424 0.000011279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553892 RMS 0.000134325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023719007 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.69819 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782924 -0.554842 0.843268 2 6 0 1.179471 0.873494 0.725441 3 1 0 1.305366 -2.584638 0.217151 4 6 0 1.621444 -1.544122 0.144107 5 6 0 2.412514 1.170348 -0.023679 6 6 0 3.139770 0.205630 -0.618914 7 6 0 2.728147 -1.190724 -0.537486 8 1 0 2.705325 2.219497 -0.076594 9 1 0 4.049048 0.427756 -1.174495 10 1 0 3.351190 -1.925243 -1.045901 11 8 0 -3.199080 -0.957337 -0.225705 12 8 0 -1.952625 1.255139 -0.858483 13 16 0 -2.260389 -0.118817 -0.857988 14 6 0 -0.288066 -0.956565 1.548770 15 1 0 -0.587219 -1.990334 1.642680 16 1 0 -0.926633 -0.288142 2.107746 17 6 0 0.459071 1.874126 1.259272 18 1 0 0.731837 2.915952 1.170244 19 1 0 -0.461388 1.728572 1.806615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487036 0.000000 3 H 2.187473 3.497554 0.000000 4 C 1.473302 2.525501 1.089915 0.000000 5 C 2.526547 1.472989 3.922205 2.832364 0.000000 6 C 2.875938 2.469029 3.442331 2.439088 1.346806 7 C 2.468749 2.873043 2.129973 1.346941 2.436859 8 H 3.498389 2.187056 5.012573 3.922796 1.090528 9 H 3.962882 3.470290 4.305693 3.394153 2.134025 10 H 3.470295 3.960674 2.493090 2.133868 3.392452 11 O 4.142591 4.840283 4.809809 4.870168 6.004818 12 O 3.695296 3.530509 5.149308 4.649195 4.445056 13 S 3.513707 3.914661 4.466632 4.254917 4.918743 14 C 1.343925 2.486092 2.638722 2.442239 3.780144 15 H 2.139389 3.487697 2.442786 2.706107 4.665303 16 H 2.143040 2.774138 3.718879 3.453413 4.221382 17 C 2.485523 1.343583 4.656480 3.778773 2.440739 18 H 3.486536 2.137724 5.611935 4.662255 2.701345 19 H 2.773144 2.143015 4.924591 4.220504 3.452666 6 7 8 9 10 6 C 0.000000 7 C 1.458036 0.000000 8 H 2.130379 3.441300 0.000000 9 H 1.088483 2.184041 2.494256 0.000000 10 H 2.183492 1.089122 4.305295 2.457671 0.000000 11 O 6.456635 5.940009 6.706453 7.440030 6.672001 12 O 5.204935 5.291022 4.820563 6.066672 6.187116 13 S 5.415177 5.112455 5.544060 6.340971 5.898161 14 C 4.218959 3.674893 4.657206 5.305005 4.573274 15 H 4.881343 4.047734 5.614216 5.939579 4.769042 16 H 4.920785 4.601013 4.924501 6.003584 5.561057 17 C 3.673910 4.215489 2.636186 4.571995 5.302205 18 H 4.042905 4.875078 2.436044 4.763697 5.933758 19 H 4.601183 4.918357 3.716928 5.560860 6.001913 11 12 13 14 15 11 O 0.000000 12 O 2.617080 0.000000 13 S 1.408559 1.408003 0.000000 14 C 3.409218 3.668413 3.222478 0.000000 15 H 3.373391 4.318940 3.543362 1.080273 0.000000 16 H 3.325182 3.497554 3.256248 1.080283 1.796927 17 C 4.858437 3.268685 3.981214 2.941910 4.021911 18 H 5.692377 3.752382 4.719848 4.022421 5.102426 19 H 4.340437 3.090416 3.708013 2.703051 3.724644 16 17 18 19 16 H 0.000000 17 C 2.704715 0.000000 18 H 3.727687 1.080615 0.000000 19 H 2.091475 1.080747 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106584 0.5712107 0.5200266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1513125870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128939757392E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095867 0.000008907 0.000120133 2 6 0.000132618 0.000006606 0.000083081 3 1 -0.000003530 0.000003737 0.000002146 4 6 0.000005534 0.000005636 0.000031390 5 6 0.000118353 -0.000039724 0.000036366 6 6 0.000035582 -0.000047559 -0.000012450 7 6 -0.000025126 -0.000033355 -0.000031838 8 1 0.000013600 -0.000006422 0.000004335 9 1 0.000000486 -0.000006598 -0.000003041 10 1 -0.000011734 0.000000380 -0.000005014 11 8 0.000201234 -0.000154727 -0.000142987 12 8 -0.000455067 0.000079603 -0.000065134 13 16 -0.000529171 0.000087356 -0.000384358 14 6 0.000179162 0.000051453 0.000214513 15 1 0.000013456 0.000005348 0.000021251 16 1 0.000024350 0.000003124 0.000022292 17 6 0.000171327 0.000029987 0.000093029 18 1 0.000016352 0.000001310 0.000006584 19 1 0.000016707 0.000004939 0.000009701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529171 RMS 0.000127952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025790077 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 9.96758 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788388 -0.553915 0.849446 2 6 0 1.186324 0.873894 0.729787 3 1 0 1.303377 -2.584048 0.218282 4 6 0 1.621863 -1.544228 0.145699 5 6 0 2.418522 1.168633 -0.021610 6 6 0 3.141939 0.202869 -0.619810 7 6 0 2.727024 -1.192582 -0.539274 8 1 0 2.713887 2.217090 -0.073752 9 1 0 4.050498 0.423430 -1.177194 10 1 0 3.346390 -1.927836 -1.051068 11 8 0 -3.193985 -0.966494 -0.229485 12 8 0 -1.970327 1.259605 -0.861020 13 16 0 -2.269589 -0.116056 -0.866594 14 6 0 -0.279009 -0.954294 1.561023 15 1 0 -0.579268 -1.987619 1.656212 16 1 0 -0.914222 -0.284824 2.122559 17 6 0 0.467918 1.875738 1.263970 18 1 0 0.741896 2.917148 1.174096 19 1 0 -0.451878 1.731583 1.812781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487047 0.000000 3 H 2.187470 3.497529 0.000000 4 C 1.473316 2.525503 1.089921 0.000000 5 C 2.526509 1.473018 3.922208 2.832361 0.000000 6 C 2.875872 2.469032 3.442327 2.439054 1.346802 7 C 2.468754 2.873081 2.129985 1.346931 2.436901 8 H 3.498329 2.187075 5.012559 3.922778 1.090514 9 H 3.962806 3.470301 4.305688 3.394111 2.134021 10 H 3.470301 3.960685 2.493143 2.133870 3.392468 11 O 4.146517 4.847096 4.800338 4.864866 6.008512 12 O 3.718206 3.555824 5.162916 4.666775 4.469327 13 S 3.533799 3.933417 4.475939 4.267061 4.933844 14 C 1.343869 2.486047 2.638750 2.442228 3.779977 15 H 2.139360 3.487669 2.442893 2.706145 4.665165 16 H 2.142920 2.773938 3.718931 3.453375 4.221040 17 C 2.485507 1.343559 4.656303 3.778662 2.440814 18 H 3.486522 2.137712 5.611774 4.662168 2.701499 19 H 2.773044 2.142944 4.924228 4.220248 3.452695 6 7 8 9 10 6 C 0.000000 7 C 1.458055 0.000000 8 H 2.130374 3.441329 0.000000 9 H 1.088486 2.184038 2.494259 0.000000 10 H 2.183503 1.089103 4.305301 2.457667 0.000000 11 O 6.454742 5.933416 6.712853 7.437242 6.661507 12 O 5.225910 5.308658 4.845454 6.086829 6.201885 13 S 5.426533 5.121737 5.559424 6.350671 5.903880 14 C 4.218761 3.674814 4.656994 5.304770 4.573218 15 H 4.881178 4.047691 5.614020 5.939367 4.769038 16 H 4.920455 4.600874 4.924076 6.003202 5.560954 17 C 3.673896 4.215429 2.636361 4.572020 5.302092 18 H 4.042972 4.875064 2.436381 4.763826 5.933684 19 H 4.601086 4.918162 3.717094 5.560809 6.001651 11 12 13 14 15 11 O 0.000000 12 O 2.617574 0.000000 13 S 1.408424 1.407847 0.000000 14 C 3.420986 3.691639 3.249365 0.000000 15 H 3.381611 4.337738 3.567140 1.080267 0.000000 16 H 3.345759 3.521699 3.286417 1.080281 1.796994 17 C 4.870136 3.292452 4.000062 2.941976 4.021937 18 H 5.704723 3.774294 4.736431 4.022440 5.102416 19 H 4.355413 3.110894 3.727854 2.703184 3.724675 16 17 18 19 16 H 0.000000 17 C 2.704720 0.000000 18 H 3.727590 1.080590 0.000000 19 H 2.091798 1.080739 1.799605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6023348 0.5684790 0.5181224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8632111329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129527503095E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.97D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090234 0.000004820 0.000117278 2 6 0.000122614 0.000003880 0.000075717 3 1 -0.000003126 0.000003387 0.000002365 4 6 0.000006700 0.000003844 0.000032356 5 6 0.000109337 -0.000038752 0.000032485 6 6 0.000032467 -0.000045664 -0.000011840 7 6 -0.000023791 -0.000032653 -0.000028290 8 1 0.000012521 -0.000006112 0.000003850 9 1 0.000000327 -0.000006255 -0.000002836 10 1 -0.000011201 0.000000448 -0.000004424 11 8 0.000205261 -0.000137781 -0.000146248 12 8 -0.000435263 0.000075450 -0.000051822 13 16 -0.000504426 0.000089697 -0.000360497 14 6 0.000176915 0.000046029 0.000207645 15 1 0.000013635 0.000004798 0.000020815 16 1 0.000024085 0.000002393 0.000021314 17 6 0.000154182 0.000026790 0.000078772 18 1 0.000014514 0.000001177 0.000005095 19 1 0.000015016 0.000004504 0.000008267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504426 RMS 0.000121879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027956613 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 10.23697 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793903 -0.553127 0.855710 2 6 0 1.192988 0.874193 0.733954 3 1 0 1.301542 -2.583571 0.219617 4 6 0 1.622358 -1.544434 0.147423 5 6 0 2.424361 1.166863 -0.019654 6 6 0 3.144034 0.200075 -0.620701 7 6 0 2.725927 -1.194488 -0.540961 8 1 0 2.722198 2.214640 -0.071091 9 1 0 4.051877 0.419102 -1.179859 10 1 0 3.341651 -1.930445 -1.056089 11 8 0 -3.188513 -0.975575 -0.233521 12 8 0 -1.988129 1.264236 -0.863152 13 16 0 -2.278723 -0.113094 -0.875168 14 6 0 -0.269713 -0.952227 1.573542 15 1 0 -0.570917 -1.985139 1.670164 16 1 0 -0.901513 -0.281750 2.137719 17 6 0 0.476306 1.877245 1.268127 18 1 0 0.751304 2.918267 1.177170 19 1 0 -0.442885 1.734462 1.818293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487056 0.000000 3 H 2.187467 3.497493 0.000000 4 C 1.473329 2.525497 1.089927 0.000000 5 C 2.526464 1.473044 3.922210 2.832359 0.000000 6 C 2.875799 2.469029 3.442324 2.439021 1.346799 7 C 2.468755 2.873108 2.130001 1.346922 2.436942 8 H 3.498259 2.187093 5.012544 3.922758 1.090499 9 H 3.962722 3.470307 4.305685 3.394070 2.134017 10 H 3.470303 3.960682 2.493200 2.133873 3.392483 11 O 4.150243 4.853369 4.790780 4.859341 6.011666 12 O 3.741256 3.580836 5.176866 4.684603 4.493444 13 S 3.553956 3.951808 4.485544 4.279353 4.948656 14 C 1.343816 2.486003 2.638795 2.442224 3.779795 15 H 2.139328 3.487639 2.443012 2.706181 4.665007 16 H 2.142808 2.773751 3.718998 3.453342 4.220684 17 C 2.485491 1.343536 4.656100 3.778532 2.440889 18 H 3.486507 2.137701 5.611585 4.662061 2.701651 19 H 2.772954 2.142880 4.923839 4.219975 3.452726 6 7 8 9 10 6 C 0.000000 7 C 1.458074 0.000000 8 H 2.130373 3.441358 0.000000 9 H 1.088489 2.184035 2.494267 0.000000 10 H 2.183514 1.089085 4.305308 2.457664 0.000000 11 O 6.452380 5.926469 6.718657 7.433970 6.650672 12 O 5.246934 5.326486 4.870093 6.107064 6.216894 13 S 5.437750 5.131046 5.574415 6.360233 5.909662 14 C 4.218550 3.674734 4.656757 5.304516 4.573163 15 H 4.880992 4.047639 5.613797 5.939127 4.769029 16 H 4.920110 4.600732 4.923625 6.002798 5.560849 17 C 3.673873 4.215346 2.636545 4.572037 5.301952 18 H 4.043026 4.875024 2.436733 4.763947 5.933578 19 H 4.600980 4.917946 3.717269 5.560752 6.001360 11 12 13 14 15 11 O 0.000000 12 O 2.618035 0.000000 13 S 1.408297 1.407703 0.000000 14 C 3.432989 3.715258 3.276652 0.000000 15 H 3.390433 4.357134 3.591639 1.080263 0.000000 16 H 3.366680 3.546270 3.317023 1.080280 1.797063 17 C 4.881027 3.315354 4.018128 2.942063 4.021979 18 H 5.716136 3.795159 4.752085 4.022475 5.102421 19 H 4.369521 3.130342 3.746799 2.703366 3.724750 16 17 18 19 16 H 0.000000 17 C 2.704780 0.000000 18 H 3.727542 1.080566 0.000000 19 H 2.092243 1.080732 1.799589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5941229 0.5658053 0.5162456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5803158251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130085923294E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084536 0.000001391 0.000114010 2 6 0.000113214 0.000001615 0.000068841 3 1 -0.000002774 0.000003070 0.000002545 4 6 0.000007562 0.000002237 0.000033030 5 6 0.000101087 -0.000037782 0.000028945 6 6 0.000029761 -0.000044024 -0.000011102 7 6 -0.000022503 -0.000032059 -0.000024861 8 1 0.000011540 -0.000005827 0.000003408 9 1 0.000000212 -0.000005958 -0.000002620 10 1 -0.000010672 0.000000479 -0.000003855 11 8 0.000208483 -0.000121967 -0.000149523 12 8 -0.000417380 0.000070771 -0.000039992 13 16 -0.000479229 0.000091376 -0.000335608 14 6 0.000173725 0.000041482 0.000199738 15 1 0.000013695 0.000004367 0.000020244 16 1 0.000023707 0.000001775 0.000020226 17 6 0.000138684 0.000023929 0.000065832 18 1 0.000012866 0.000001008 0.000003776 19 1 0.000013486 0.000004118 0.000006966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479229 RMS 0.000115995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030233384 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 10.50637 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799450 -0.552465 0.862033 2 6 0 1.199468 0.874398 0.737935 3 1 0 1.299837 -2.583201 0.221151 4 6 0 1.622919 -1.544738 0.149273 5 6 0 2.430043 1.165037 -0.017808 6 6 0 3.146066 0.197239 -0.621576 7 6 0 2.724858 -1.196451 -0.542538 8 1 0 2.730280 2.212143 -0.068608 9 1 0 4.053205 0.414753 -1.182470 10 1 0 3.336978 -1.933088 -1.060939 11 8 0 -3.182660 -0.984596 -0.237836 12 8 0 -2.006083 1.269032 -0.864890 13 16 0 -2.287757 -0.109941 -0.883664 14 6 0 -0.260225 -0.950332 1.586258 15 1 0 -0.562230 -1.982859 1.684455 16 1 0 -0.888565 -0.278880 2.153130 17 6 0 0.484259 1.878659 1.271757 18 1 0 0.760106 2.919319 1.179502 19 1 0 -0.434385 1.737228 1.823167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487063 0.000000 3 H 2.187465 3.497447 0.000000 4 C 1.473341 2.525481 1.089933 0.000000 5 C 2.526414 1.473069 3.922213 2.832357 0.000000 6 C 2.875719 2.469020 3.442324 2.438989 1.346795 7 C 2.468751 2.873124 2.130019 1.346913 2.436982 8 H 3.498179 2.187112 5.012530 3.922738 1.090484 9 H 3.962628 3.470309 4.305683 3.394029 2.134014 10 H 3.470301 3.960666 2.493259 2.133876 3.392496 11 O 4.153751 4.859118 4.781108 4.853576 6.014297 12 O 3.764455 3.605598 5.191174 4.702710 4.517474 13 S 3.574092 3.969792 4.495383 4.291735 4.963156 14 C 1.343767 2.485960 2.638858 2.442227 3.779597 15 H 2.139294 3.487607 2.443147 2.706217 4.664831 16 H 2.142703 2.773574 3.719079 3.453316 4.220312 17 C 2.485475 1.343514 4.655872 3.778381 2.440965 18 H 3.486491 2.137690 5.611370 4.661933 2.701804 19 H 2.772873 2.142821 4.923423 4.219683 3.452759 6 7 8 9 10 6 C 0.000000 7 C 1.458092 0.000000 8 H 2.130373 3.441388 0.000000 9 H 1.088492 2.184032 2.494280 0.000000 10 H 2.183525 1.089066 4.305316 2.457663 0.000000 11 O 6.449555 5.919163 6.723885 7.430225 6.639489 12 O 5.268071 5.344559 4.894553 6.127447 6.232199 13 S 5.448806 5.140348 5.589015 6.369646 5.915483 14 C 4.218325 3.674651 4.656495 5.304242 4.573109 15 H 4.880786 4.047578 5.613546 5.938859 4.769014 16 H 4.919750 4.600586 4.923145 6.002370 5.560743 17 C 3.673840 4.215240 2.636741 4.572049 5.301782 18 H 4.043069 4.874959 2.437101 4.764060 5.933439 19 H 4.600866 4.917708 3.717454 5.560689 6.001039 11 12 13 14 15 11 O 0.000000 12 O 2.618467 0.000000 13 S 1.408178 1.407572 0.000000 14 C 3.445159 3.739214 3.304188 0.000000 15 H 3.399762 4.377061 3.616697 1.080260 0.000000 16 H 3.387864 3.571179 3.347894 1.080279 1.797134 17 C 4.891154 3.337470 4.035399 2.942169 4.022037 18 H 5.726674 3.815073 4.766816 4.022526 5.102440 19 H 4.382815 3.148824 3.764832 2.703597 3.724866 16 17 18 19 16 H 0.000000 17 C 2.704892 0.000000 18 H 3.727539 1.080543 0.000000 19 H 2.092808 1.080724 1.799570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5860455 0.5631923 0.5143955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3028261589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000438 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130616155454E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078761 -0.000001372 0.000110211 2 6 0.000104358 -0.000000188 0.000062371 3 1 -0.000002474 0.000002789 0.000002686 4 6 0.000008116 0.000000816 0.000033406 5 6 0.000093520 -0.000036807 0.000025692 6 6 0.000027429 -0.000042607 -0.000010235 7 6 -0.000021230 -0.000031554 -0.000021500 8 1 0.000010642 -0.000005565 0.000003001 9 1 0.000000135 -0.000005703 -0.000002394 10 1 -0.000010140 0.000000473 -0.000003301 11 8 0.000210908 -0.000107121 -0.000152738 12 8 -0.000401155 0.000065399 -0.000029385 13 16 -0.000453312 0.000092394 -0.000309618 14 6 0.000169386 0.000037757 0.000190704 15 1 0.000013617 0.000004044 0.000019528 16 1 0.000023188 0.000001269 0.000019027 17 6 0.000124741 0.000021388 0.000054136 18 1 0.000011402 0.000000810 0.000002622 19 1 0.000012110 0.000003777 0.000005785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453312 RMS 0.000110221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032653774 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 10.77576 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805006 -0.551913 0.868381 2 6 0 1.205772 0.874521 0.741726 3 1 0 1.298241 -2.582933 0.222877 4 6 0 1.623531 -1.545136 0.151243 5 6 0 2.435585 1.163149 -0.016072 6 6 0 3.148050 0.194346 -0.622425 7 6 0 2.723819 -1.198480 -0.543992 8 1 0 2.738159 2.209594 -0.066304 9 1 0 4.054503 0.410358 -1.185011 10 1 0 3.332376 -1.935785 -1.065592 11 8 0 -3.176419 -0.993581 -0.242457 12 8 0 -2.024248 1.273990 -0.866240 13 16 0 -2.296655 -0.106609 -0.892031 14 6 0 -0.250601 -0.948575 1.599092 15 1 0 -0.553282 -1.980739 1.698997 16 1 0 -0.875445 -0.276169 2.168690 17 6 0 0.491807 1.879995 1.274876 18 1 0 0.768353 2.920313 1.181131 19 1 0 -0.426350 1.739904 1.827423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487067 0.000000 3 H 2.187464 3.497391 0.000000 4 C 1.473351 2.525458 1.089939 0.000000 5 C 2.526357 1.473093 3.922216 2.832356 0.000000 6 C 2.875632 2.469006 3.442327 2.438959 1.346793 7 C 2.468742 2.873129 2.130040 1.346906 2.437021 8 H 3.498090 2.187131 5.012515 3.922719 1.090468 9 H 3.962526 3.470306 4.305685 3.393988 2.134012 10 H 3.470295 3.960639 2.493323 2.133880 3.392509 11 O 4.157016 4.864363 4.771285 4.847550 6.016422 12 O 3.787811 3.630174 5.205859 4.721127 4.541496 13 S 3.594113 3.987327 4.505383 4.304143 4.977318 14 C 1.343722 2.485917 2.638941 2.442238 3.779383 15 H 2.139256 3.487571 2.443298 2.706253 4.664635 16 H 2.142605 2.773406 3.719175 3.453296 4.219922 17 C 2.485459 1.343493 4.655617 3.778211 2.441042 18 H 3.486475 2.137680 5.611127 4.661785 2.701959 19 H 2.772800 2.142767 4.922977 4.219370 3.452795 6 7 8 9 10 6 C 0.000000 7 C 1.458111 0.000000 8 H 2.130377 3.441418 0.000000 9 H 1.088494 2.184029 2.494297 0.000000 10 H 2.183536 1.089048 4.305326 2.457665 0.000000 11 O 6.446275 5.911490 6.728566 7.426015 6.627950 12 O 5.289400 5.362937 4.918920 6.148064 6.247865 13 S 5.459678 5.149609 5.603212 6.378895 5.921317 14 C 4.218085 3.674566 4.656207 5.303947 4.573057 15 H 4.880559 4.047508 5.613267 5.938563 4.768994 16 H 4.919372 4.600435 4.922636 6.001917 5.560635 17 C 3.673798 4.215112 2.636949 4.572054 5.301584 18 H 4.043102 4.874869 2.437489 4.764167 5.933267 19 H 4.600744 4.917446 3.717651 5.560620 6.000687 11 12 13 14 15 11 O 0.000000 12 O 2.618871 0.000000 13 S 1.408066 1.407454 0.000000 14 C 3.457418 3.763441 3.331807 0.000000 15 H 3.409483 4.397437 3.642134 1.080259 0.000000 16 H 3.409222 3.596324 3.378846 1.080278 1.797209 17 C 4.900574 3.358892 4.051864 2.942294 4.022109 18 H 5.736409 3.834153 4.780641 4.022593 5.102472 19 H 4.395364 3.166414 3.781942 2.703875 3.725022 16 17 18 19 16 H 0.000000 17 C 2.705055 0.000000 18 H 3.727578 1.080522 0.000000 19 H 2.093490 1.080715 1.799548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5781272 0.5606425 0.5125712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0309431785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131118919721E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072923 -0.000003477 0.000105817 2 6 0.000095997 -0.000001553 0.000056239 3 1 -0.000002219 0.000002543 0.000002792 4 6 0.000008357 -0.000000423 0.000033491 5 6 0.000086557 -0.000035813 0.000022677 6 6 0.000025437 -0.000041391 -0.000009239 7 6 -0.000019949 -0.000031108 -0.000018196 8 1 0.000009821 -0.000005325 0.000002623 9 1 0.000000092 -0.000005487 -0.000002157 10 1 -0.000009596 0.000000430 -0.000002760 11 8 0.000212556 -0.000093083 -0.000155831 12 8 -0.000386327 0.000059164 -0.000019746 13 16 -0.000426571 0.000092809 -0.000282616 14 6 0.000163783 0.000034785 0.000180564 15 1 0.000013389 0.000003820 0.000018672 16 1 0.000022515 0.000000871 0.000017731 17 6 0.000112244 0.000019161 0.000043600 18 1 0.000010110 0.000000597 0.000001620 19 1 0.000010879 0.000003480 0.000004720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426571 RMS 0.000104517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035261168 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 11.04516 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810549 -0.551449 0.874722 2 6 0 1.211910 0.874574 0.745317 3 1 0 1.296725 -2.582759 0.224789 4 6 0 1.624178 -1.545625 0.153325 5 6 0 2.441005 1.161198 -0.014446 6 6 0 3.150002 0.191383 -0.623237 7 6 0 2.722811 -1.200587 -0.545311 8 1 0 2.745864 2.206986 -0.064180 9 1 0 4.055795 0.405892 -1.187461 10 1 0 3.327852 -1.938557 -1.070015 11 8 0 -3.169783 -1.002555 -0.247411 12 8 0 -2.042692 1.279110 -0.867198 13 16 0 -2.305380 -0.103109 -0.900221 14 6 0 -0.240905 -0.946916 1.611964 15 1 0 -0.544155 -1.978735 1.713694 16 1 0 -0.862225 -0.273563 2.184289 17 6 0 0.498985 1.881270 1.277502 18 1 0 0.776106 2.921262 1.182097 19 1 0 -0.418744 1.742517 1.831080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487070 0.000000 3 H 2.187464 3.497326 0.000000 4 C 1.473361 2.525427 1.089945 0.000000 5 C 2.526295 1.473115 3.922221 2.832356 0.000000 6 C 2.875539 2.468986 3.442332 2.438930 1.346790 7 C 2.468729 2.873123 2.130065 1.346899 2.437059 8 H 3.497992 2.187150 5.012501 3.922700 1.090453 9 H 3.962414 3.470300 4.305689 3.393949 2.134010 10 H 3.470286 3.960599 2.493390 2.133884 3.392521 11 O 4.160014 4.869123 4.761271 4.841237 6.018059 12 O 3.811327 3.654626 5.220936 4.739887 4.565592 13 S 3.613923 4.004371 4.515470 4.316507 4.991115 14 C 1.343679 2.485875 2.639042 2.442256 3.779152 15 H 2.139215 3.487534 2.443465 2.706290 4.664421 16 H 2.142512 2.773246 3.719286 3.453282 4.219514 17 C 2.485443 1.343473 4.655335 3.778021 2.441121 18 H 3.486458 2.137671 5.610858 4.661618 2.702116 19 H 2.772736 2.142718 4.922501 4.219037 3.452834 6 7 8 9 10 6 C 0.000000 7 C 1.458130 0.000000 8 H 2.130383 3.441449 0.000000 9 H 1.088497 2.184028 2.494318 0.000000 10 H 2.183548 1.089031 4.305339 2.457668 0.000000 11 O 6.442547 5.903442 6.732726 7.421347 6.616043 12 O 5.311002 5.381685 4.943285 6.169005 6.263965 13 S 5.470341 5.158791 5.616989 6.387968 5.927140 14 C 4.217831 3.674479 4.655894 5.303631 4.573006 15 H 4.880313 4.047430 5.612961 5.938240 4.768971 16 H 4.918978 4.600280 4.922098 6.001440 5.560525 17 C 3.673747 4.214960 2.637170 4.572055 5.301358 18 H 4.043125 4.874756 2.437897 4.764269 5.933065 19 H 4.600613 4.917160 3.717860 5.560545 6.000303 11 12 13 14 15 11 O 0.000000 12 O 2.619249 0.000000 13 S 1.407962 1.407347 0.000000 14 C 3.469683 3.787859 3.359336 0.000000 15 H 3.419471 4.418164 3.667756 1.080260 0.000000 16 H 3.430659 3.621585 3.409685 1.080277 1.797287 17 C 4.909344 3.379712 4.067517 2.942437 4.022194 18 H 5.745422 3.852518 4.793581 4.022673 5.102515 19 H 4.407240 3.183184 3.798123 2.704199 3.725215 16 17 18 19 16 H 0.000000 17 C 2.705266 0.000000 18 H 3.727657 1.080501 0.000000 19 H 2.094281 1.080707 1.799523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703935 0.5581588 0.5107716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7648967165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131594687675E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067049 -0.000004951 0.000100811 2 6 0.000088096 -0.000002503 0.000050404 3 1 -0.000002008 0.000002331 0.000002863 4 6 0.000008304 -0.000001486 0.000033283 5 6 0.000080140 -0.000034797 0.000019869 6 6 0.000023752 -0.000040346 -0.000008132 7 6 -0.000018645 -0.000030701 -0.000014944 8 1 0.000009067 -0.000005106 0.000002269 9 1 0.000000080 -0.000005306 -0.000001907 10 1 -0.000009035 0.000000353 -0.000002231 11 8 0.000213478 -0.000079698 -0.000158756 12 8 -0.000372645 0.000051852 -0.000010846 13 16 -0.000399074 0.000092771 -0.000254817 14 6 0.000156909 0.000032482 0.000169443 15 1 0.000013007 0.000003678 0.000017684 16 1 0.000021682 0.000000578 0.000016359 17 6 0.000101075 0.000017244 0.000034135 18 1 0.000008980 0.000000376 0.000000759 19 1 0.000009787 0.000003227 0.000003755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399074 RMS 0.000098881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038119852 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26940 NET REACTION COORDINATE UP TO THIS POINT = 11.31456 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816050 -0.551055 0.881020 2 6 0 1.217890 0.874568 0.748701 3 1 0 1.295260 -2.582670 0.226881 4 6 0 1.624843 -1.546198 0.155513 5 6 0 2.446321 1.159176 -0.012931 6 6 0 3.151938 0.188331 -0.623998 7 6 0 2.721838 -1.202785 -0.546479 8 1 0 2.753424 2.204312 -0.062239 9 1 0 4.057107 0.401324 -1.189801 10 1 0 3.323413 -1.941428 -1.074174 11 8 0 -3.162738 -1.011546 -0.252730 12 8 0 -2.061481 1.284386 -0.867748 13 16 0 -2.313890 -0.099453 -0.908188 14 6 0 -0.231202 -0.945313 1.624788 15 1 0 -0.534942 -1.976800 1.728446 16 1 0 -0.848984 -0.271010 2.199815 17 6 0 0.505830 1.882502 1.279649 18 1 0 0.783429 2.922180 1.182438 19 1 0 -0.411532 1.745098 1.834155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487072 0.000000 3 H 2.187465 3.497253 0.000000 4 C 1.473369 2.525389 1.089951 0.000000 5 C 2.526227 1.473135 3.922228 2.832358 0.000000 6 C 2.875438 2.468960 3.442339 2.438903 1.346788 7 C 2.468711 2.873107 2.130093 1.346893 2.437098 8 H 3.497886 2.187169 5.012488 3.922682 1.090437 9 H 3.962294 3.470289 4.305695 3.393909 2.134009 10 H 3.470273 3.960548 2.493460 2.133888 3.392533 11 O 4.162715 4.873417 4.751021 4.834610 6.019226 12 O 3.834998 3.679013 5.236415 4.759018 4.589844 13 S 3.633418 4.020879 4.525562 4.328758 5.004522 14 C 1.343640 2.485833 2.639161 2.442281 3.778906 15 H 2.139173 3.487495 2.443648 2.706328 4.664190 16 H 2.142425 2.773094 3.719412 3.453273 4.219089 17 C 2.485426 1.343453 4.655028 3.777811 2.441203 18 H 3.486441 2.137662 5.610564 4.661432 2.702276 19 H 2.772678 2.142674 4.921997 4.218684 3.452877 6 7 8 9 10 6 C 0.000000 7 C 1.458150 0.000000 8 H 2.130391 3.441482 0.000000 9 H 1.088499 2.184027 2.494344 0.000000 10 H 2.183561 1.089013 4.305353 2.457674 0.000000 11 O 6.438376 5.895006 6.736394 7.416230 6.603758 12 O 5.332962 5.400867 4.967738 6.190366 6.280571 13 S 5.480772 5.167855 5.630331 6.396850 5.932926 14 C 4.217562 3.674389 4.655555 5.303295 4.572957 15 H 4.880048 4.047344 5.612629 5.937891 4.768945 16 H 4.918566 4.600120 4.921530 6.000938 5.560414 17 C 3.673687 4.214787 2.637405 4.572050 5.301104 18 H 4.043139 4.874620 2.438326 4.764368 5.932833 19 H 4.600474 4.916853 3.718083 5.560466 5.999890 11 12 13 14 15 11 O 0.000000 12 O 2.619603 0.000000 13 S 1.407864 1.407251 0.000000 14 C 3.481862 3.812377 3.386596 0.000000 15 H 3.429590 4.439130 3.693363 1.080263 0.000000 16 H 3.452076 3.646827 3.440213 1.080275 1.797367 17 C 4.917529 3.400021 4.082351 2.942596 4.022292 18 H 5.753793 3.870289 4.805659 4.022766 5.102570 19 H 4.418519 3.199198 3.813368 2.704564 3.725443 16 17 18 19 16 H 0.000000 17 C 2.705520 0.000000 18 H 3.727773 1.080482 0.000000 19 H 2.095176 1.080699 1.799497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5628717 0.5557447 0.5089960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5049746703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000417 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132043848729E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.36D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.83D-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 0.000061188 -0.000005829 0.000095242 2 6 0.000080640 -0.000003071 0.000044821 3 1 -0.000001837 0.000002153 0.000002896 4 6 0.000007975 -0.000002383 0.000032803 5 6 0.000074219 -0.000033754 0.000017249 6 6 0.000022344 -0.000039444 -0.000006924 7 6 -0.000017316 -0.000030313 -0.000011768 8 1 0.000008370 -0.000004908 0.000001938 9 1 0.000000096 -0.000005156 -0.000001648 10 1 -0.000008459 0.000000244 -0.000001719 11 8 0.000213736 -0.000066825 -0.000161478 12 8 -0.000359862 0.000043288 -0.000002486 13 16 -0.000371047 0.000092447 -0.000226550 14 6 0.000148836 0.000030759 0.000157539 15 1 0.000012484 0.000003604 0.000016591 16 1 0.000020697 0.000000383 0.000014934 17 6 0.000091120 0.000015631 0.000025651 18 1 0.000008001 0.000000162 0.000000029 19 1 0.000008817 0.000003015 0.000002880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371047 RMS 0.000093346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041298677 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.58395 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821481 -0.550707 0.887237 2 6 0 1.223720 0.874518 0.751866 3 1 0 1.293813 -2.582658 0.229144 4 6 0 1.625506 -1.546850 0.157798 5 6 0 2.451552 1.157082 -0.011529 6 6 0 3.153875 0.185175 -0.624696 7 6 0 2.720901 -1.205087 -0.547480 8 1 0 2.760868 2.201564 -0.060486 9 1 0 4.058466 0.396624 -1.192006 10 1 0 3.319069 -1.944424 -1.078033 11 8 0 -3.155275 -1.020579 -0.258444 12 8 0 -2.080675 1.289809 -0.867863 13 16 0 -2.322145 -0.095652 -0.915887 14 6 0 -0.221565 -0.943722 1.637479 15 1 0 -0.525738 -1.974882 1.743155 16 1 0 -0.835807 -0.268453 2.215153 17 6 0 0.512376 1.883713 1.281329 18 1 0 0.790385 2.923079 1.182188 19 1 0 -0.404681 1.747680 1.836661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487074 0.000000 3 H 2.187466 3.497173 0.000000 4 C 1.473377 2.525346 1.089958 0.000000 5 C 2.526154 1.473155 3.922236 2.832361 0.000000 6 C 2.875331 2.468930 3.442350 2.438877 1.346787 7 C 2.468688 2.873083 2.130123 1.346888 2.437136 8 H 3.497771 2.187188 5.012476 3.922666 1.090421 9 H 3.962166 3.470274 4.305705 3.393870 2.134009 10 H 3.470257 3.960487 2.493535 2.133893 3.392544 11 O 4.165087 4.877265 4.740487 4.827638 6.019940 12 O 3.858806 3.703379 5.252295 4.778535 4.614326 13 S 3.652494 4.036804 4.535576 4.340821 5.017508 14 C 1.343603 2.485791 2.639297 2.442313 3.778645 15 H 2.139127 3.487454 2.443847 2.706366 4.663943 16 H 2.142343 2.772949 3.719552 3.453270 4.218648 17 C 2.485408 1.343434 4.654697 3.777584 2.441286 18 H 3.486424 2.137653 5.610247 4.661231 2.702440 19 H 2.772627 2.142635 4.921465 4.218314 3.452923 6 7 8 9 10 6 C 0.000000 7 C 1.458169 0.000000 8 H 2.130402 3.441516 0.000000 9 H 1.088501 2.184027 2.494375 0.000000 10 H 2.183574 1.088996 4.305370 2.457683 0.000000 11 O 6.433767 5.886172 6.739595 7.410672 6.591081 12 O 5.355358 5.420543 4.992364 6.212238 6.297752 13 S 5.490942 5.176763 5.643220 6.405527 5.938649 14 C 4.217279 3.674297 4.655193 5.302940 4.572909 15 H 4.879766 4.047252 5.612273 5.937519 4.768917 16 H 4.918139 4.599956 4.920935 6.000414 5.560302 17 C 3.673619 4.214594 2.637654 4.572042 5.300825 18 H 4.043146 4.874463 2.438776 4.764465 5.932574 19 H 4.600329 4.916525 3.718317 5.560383 5.999449 11 12 13 14 15 11 O 0.000000 12 O 2.619934 0.000000 13 S 1.407774 1.407166 0.000000 14 C 3.493864 3.836886 3.413405 0.000000 15 H 3.439703 4.460208 3.718748 1.080268 0.000000 16 H 3.473371 3.671902 3.470226 1.080273 1.797450 17 C 4.925188 3.419893 4.096358 2.942771 4.022401 18 H 5.761605 3.887579 4.816897 4.022870 5.102635 19 H 4.429276 3.214507 3.827670 2.704967 3.725703 16 17 18 19 16 H 0.000000 17 C 2.705816 0.000000 18 H 3.727921 1.080463 0.000000 19 H 2.096167 1.080691 1.799467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5555908 0.5534043 0.5072442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2515498857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132466854552E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 0.000055405 -0.000006165 0.000089169 2 6 0.000073616 -0.000003293 0.000039490 3 1 -0.000001703 0.000002007 0.000002899 4 6 0.000007390 -0.000003122 0.000032066 5 6 0.000068758 -0.000032683 0.000014813 6 6 0.000021188 -0.000038664 -0.000005634 7 6 -0.000015979 -0.000029922 -0.000008694 8 1 0.000007731 -0.000004730 0.000001627 9 1 0.000000133 -0.000005034 -0.000001381 10 1 -0.000007869 0.000000106 -0.000001233 11 8 0.000213370 -0.000054392 -0.000163943 12 8 -0.000347738 0.000033283 0.000005495 13 16 -0.000342814 0.000092111 -0.000198249 14 6 0.000139714 0.000029533 0.000145107 15 1 0.000011833 0.000003582 0.000015421 16 1 0.000019579 0.000000275 0.000013492 17 6 0.000082267 0.000014306 0.000018057 18 1 0.000007154 -0.000000039 -0.000000589 19 1 0.000007964 0.000002842 0.000002088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347738 RMS 0.000087970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044871783 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 11.85334 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826809 -0.550383 0.893334 2 6 0 1.229405 0.874437 0.754797 3 1 0 1.292352 -2.582711 0.231568 4 6 0 1.626147 -1.547575 0.160171 5 6 0 2.456714 1.154909 -0.010242 6 6 0 3.155831 0.181898 -0.625317 7 6 0 2.720001 -1.207504 -0.548298 8 1 0 2.768226 2.198735 -0.058927 9 1 0 4.059899 0.391762 -1.194050 10 1 0 3.314829 -1.947569 -1.081553 11 8 0 -3.147380 -1.029682 -0.264582 12 8 0 -2.100325 1.295365 -0.867501 13 16 0 -2.330104 -0.091718 -0.923276 14 6 0 -0.212067 -0.942100 1.649950 15 1 0 -0.516642 -1.972932 1.757718 16 1 0 -0.822782 -0.265835 2.230191 17 6 0 0.518657 1.884923 1.282548 18 1 0 0.797037 2.923977 1.181375 19 1 0 -0.398161 1.750296 1.838602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487074 0.000000 3 H 2.187469 3.497086 0.000000 4 C 1.473384 2.525298 1.089965 0.000000 5 C 2.526076 1.473173 3.922246 2.832367 0.000000 6 C 2.875218 2.468895 3.442363 2.438852 1.346785 7 C 2.468661 2.873049 2.130157 1.346883 2.437174 8 H 3.497649 2.187208 5.012466 3.922650 1.090405 9 H 3.962030 3.470256 4.305717 3.393832 2.134009 10 H 3.470238 3.960416 2.493613 2.133898 3.392556 11 O 4.167094 4.880681 4.729618 4.820289 6.020216 12 O 3.882710 3.727752 5.268556 4.798438 4.639098 13 S 3.671042 4.052097 4.545426 4.352620 5.030044 14 C 1.343568 2.485750 2.639449 2.442350 3.778370 15 H 2.139081 3.487412 2.444059 2.706405 4.663681 16 H 2.142266 2.772811 3.719704 3.453273 4.218193 17 C 2.485390 1.343415 4.654344 3.777341 2.441371 18 H 3.486407 2.137644 5.609909 4.661014 2.702607 19 H 2.772582 2.142600 4.920909 4.217927 3.452973 6 7 8 9 10 6 C 0.000000 7 C 1.458189 0.000000 8 H 2.130415 3.441551 0.000000 9 H 1.088504 2.184027 2.494409 0.000000 10 H 2.183589 1.088980 4.305389 2.457694 0.000000 11 O 6.428726 5.876927 6.742355 7.404680 6.578001 12 O 5.378256 5.440753 5.017236 6.234701 6.315563 13 S 5.500829 5.185475 5.655638 6.413986 5.944283 14 C 4.216983 3.674202 4.654810 5.302568 4.572863 15 H 4.879467 4.047153 5.611895 5.937124 4.768886 16 H 4.917697 4.599788 4.920315 5.999870 5.560189 17 C 3.673544 4.214382 2.637914 4.572031 5.300523 18 H 4.043147 4.874289 2.439244 4.764560 5.932291 19 H 4.600177 4.916178 3.718564 5.560296 5.998984 11 12 13 14 15 11 O 0.000000 12 O 2.620243 0.000000 13 S 1.407691 1.407092 0.000000 14 C 3.505590 3.861260 3.439582 0.000000 15 H 3.449667 4.481248 3.743707 1.080275 0.000000 16 H 3.494440 3.696641 3.499527 1.080271 1.797535 17 C 4.932379 3.439384 4.109527 2.942958 4.022521 18 H 5.768937 3.904482 4.827317 4.022985 5.102709 19 H 4.439579 3.229136 3.841015 2.705405 3.725991 16 17 18 19 16 H 0.000000 17 C 2.706149 0.000000 18 H 3.728099 1.080446 0.000000 19 H 2.097243 1.080683 1.799436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485812 0.5511428 0.5055165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0051076850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rs5215\Transition Structures\Exercise 3\exo TS pm6 IRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132864324803E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-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 0.000049767 -0.000006032 0.000082730 2 6 0.000067025 -0.000003215 0.000034407 3 1 -0.000001602 0.000001896 0.000002871 4 6 0.000006571 -0.000003705 0.000031100 5 6 0.000063736 -0.000031590 0.000012571 6 6 0.000020241 -0.000037984 -0.000004298 7 6 -0.000014648 -0.000029510 -0.000005769 8 1 0.000007146 -0.000004569 0.000001344 9 1 0.000000191 -0.000004935 -0.000001107 10 1 -0.000007268 -0.000000054 -0.000000778 11 8 0.000212501 -0.000042259 -0.000166171 12 8 -0.000336059 0.000021704 0.000013218 13 16 -0.000314842 0.000091934 -0.000170324 14 6 0.000129772 0.000028724 0.000132437 15 1 0.000011071 0.000003604 0.000014198 16 1 0.000018348 0.000000241 0.000012055 17 6 0.000074409 0.000013261 0.000011256 18 1 0.000006430 -0.000000217 -0.000001110 19 1 0.000007212 0.000002705 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336059 RMS 0.000082837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048958741 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26939 NET REACTION COORDINATE UP TO THIS POINT = 12.12273 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.12273 2 -0.00952 -11.85334 3 -0.00948 -11.58395 4 -0.00943 -11.31456 5 -0.00938 -11.04516 6 -0.00933 -10.77576 7 -0.00928 -10.50637 8 -0.00923 -10.23697 9 -0.00917 -9.96758 10 -0.00910 -9.69819 11 -0.00904 -9.42880 12 -0.00897 -9.15941 13 -0.00890 -8.89002 14 -0.00882 -8.62062 15 -0.00874 -8.35122 16 -0.00865 -8.08182 17 -0.00856 -7.81241 18 -0.00846 -7.54301 19 -0.00835 -7.27359 20 -0.00823 -7.00418 21 -0.00811 -6.73477 22 -0.00798 -6.46535 23 -0.00784 -6.19594 24 -0.00768 -5.92652 25 -0.00752 -5.65711 26 -0.00735 -5.38769 27 -0.00716 -5.11828 28 -0.00695 -4.84887 29 -0.00673 -4.57947 30 -0.00649 -4.31006 31 -0.00623 -4.04065 32 -0.00595 -3.77125 33 -0.00564 -3.50185 34 -0.00531 -3.23245 35 -0.00494 -2.96305 36 -0.00454 -2.69366 37 -0.00411 -2.42427 38 -0.00365 -2.15489 39 -0.00315 -1.88550 40 -0.00262 -1.61612 41 -0.00207 -1.34674 42 -0.00151 -1.07737 43 -0.00097 -0.80800 44 -0.00050 -0.53865 45 -0.00014 -0.26933 46 0.00000 0.00000 47 -0.00020 0.26933 48 -0.00093 0.53861 49 -0.00240 0.80794 50 -0.00483 1.07730 51 -0.00835 1.34668 52 -0.01294 1.61606 53 -0.01843 1.88546 54 -0.02456 2.15485 55 -0.03100 2.42424 56 -0.03744 2.69362 57 -0.04356 2.96297 58 -0.04907 3.23224 59 -0.05374 3.50130 60 -0.05747 3.76990 61 -0.06035 4.03810 62 -0.06257 4.30642 63 -0.06429 4.57478 64 -0.06566 4.84317 65 -0.06676 5.11188 66 -0.06769 5.38084 67 -0.06847 5.64990 68 -0.06913 5.91895 69 -0.06968 6.18795 70 -0.07016 6.45690 71 -0.07057 6.72588 72 -0.07093 6.99494 73 -0.07126 7.26409 74 -0.07156 7.53332 75 -0.07184 7.80260 76 -0.07210 8.07191 77 -0.07234 8.34124 78 -0.07257 8.61058 79 -0.07279 8.87994 80 -0.07299 9.14930 81 -0.07318 9.41867 82 -0.07336 9.68805 83 -0.07354 9.95744 84 -0.07370 10.22683 85 -0.07386 10.49623 86 -0.07400 10.76564 87 -0.07414 11.03505 88 -0.07427 11.30446 89 -0.07439 11.57387 90 -0.07450 11.84328 91 -0.07461 12.11270 92 -0.07470 12.38211 93 -0.07479 12.65153 94 -0.07487 12.92094 95 -0.07494 13.19035 96 -0.07500 13.45977 97 -0.07506 13.72918 98 -0.07510 13.99860 99 -0.07514 14.26801 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826809 -0.550383 0.893334 2 6 0 1.229405 0.874437 0.754797 3 1 0 1.292352 -2.582711 0.231568 4 6 0 1.626147 -1.547575 0.160171 5 6 0 2.456714 1.154909 -0.010242 6 6 0 3.155831 0.181898 -0.625317 7 6 0 2.720001 -1.207504 -0.548298 8 1 0 2.768226 2.198735 -0.058927 9 1 0 4.059899 0.391762 -1.194050 10 1 0 3.314829 -1.947569 -1.081553 11 8 0 -3.147380 -1.029682 -0.264582 12 8 0 -2.100325 1.295365 -0.867501 13 16 0 -2.330104 -0.091718 -0.923276 14 6 0 -0.212067 -0.942100 1.649950 15 1 0 -0.516642 -1.972932 1.757718 16 1 0 -0.822782 -0.265835 2.230191 17 6 0 0.518657 1.884923 1.282548 18 1 0 0.797037 2.923977 1.181375 19 1 0 -0.398161 1.750296 1.838602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487074 0.000000 3 H 2.187469 3.497086 0.000000 4 C 1.473384 2.525298 1.089965 0.000000 5 C 2.526076 1.473173 3.922246 2.832367 0.000000 6 C 2.875218 2.468895 3.442363 2.438852 1.346785 7 C 2.468661 2.873049 2.130157 1.346883 2.437174 8 H 3.497649 2.187208 5.012466 3.922650 1.090405 9 H 3.962030 3.470256 4.305717 3.393832 2.134009 10 H 3.470238 3.960416 2.493613 2.133898 3.392556 11 O 4.167094 4.880681 4.729618 4.820289 6.020216 12 O 3.882710 3.727752 5.268556 4.798438 4.639098 13 S 3.671042 4.052097 4.545426 4.352620 5.030044 14 C 1.343568 2.485750 2.639449 2.442350 3.778370 15 H 2.139081 3.487412 2.444059 2.706405 4.663681 16 H 2.142266 2.772811 3.719704 3.453273 4.218193 17 C 2.485390 1.343415 4.654344 3.777341 2.441371 18 H 3.486407 2.137644 5.609909 4.661014 2.702607 19 H 2.772582 2.142600 4.920909 4.217927 3.452973 6 7 8 9 10 6 C 0.000000 7 C 1.458189 0.000000 8 H 2.130415 3.441551 0.000000 9 H 1.088504 2.184027 2.494409 0.000000 10 H 2.183589 1.088980 4.305389 2.457694 0.000000 11 O 6.428726 5.876927 6.742355 7.404680 6.578001 12 O 5.378256 5.440753 5.017236 6.234701 6.315563 13 S 5.500829 5.185475 5.655638 6.413986 5.944283 14 C 4.216983 3.674202 4.654810 5.302568 4.572863 15 H 4.879467 4.047153 5.611895 5.937124 4.768886 16 H 4.917697 4.599788 4.920315 5.999870 5.560189 17 C 3.673544 4.214382 2.637914 4.572031 5.300523 18 H 4.043147 4.874289 2.439244 4.764560 5.932291 19 H 4.600177 4.916178 3.718564 5.560296 5.998984 11 12 13 14 15 11 O 0.000000 12 O 2.620243 0.000000 13 S 1.407691 1.407092 0.000000 14 C 3.505590 3.861260 3.439582 0.000000 15 H 3.449667 4.481248 3.743707 1.080275 0.000000 16 H 3.494440 3.696641 3.499527 1.080271 1.797535 17 C 4.932379 3.439384 4.109527 2.942958 4.022521 18 H 5.768937 3.904482 4.827317 4.022985 5.102709 19 H 4.439579 3.229136 3.841015 2.705405 3.725991 16 17 18 19 16 H 0.000000 17 C 2.706149 0.000000 18 H 3.728099 1.080446 0.000000 19 H 2.097243 1.080683 1.799436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485812 0.5511428 0.5055165 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54388 -0.52773 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42634 Alpha occ. eigenvalues -- -0.39980 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03924 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19877 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21964 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930905 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.968034 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.188118 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149584 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155884 7 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.123530 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849363 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851860 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854834 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.576595 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.570558 13 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.854295 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.389911 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837129 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838016 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.330076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842796 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840995 Mulliken charges: 1 1 C 0.069095 2 C 0.031966 3 H 0.152481 4 C -0.188118 5 C -0.149584 6 C -0.155884 7 C -0.123530 8 H 0.150637 9 H 0.148140 10 H 0.145166 11 O -0.576595 12 O -0.570558 13 S 1.145705 14 C -0.389911 15 H 0.162871 16 H 0.161984 17 C -0.330076 18 H 0.157204 19 H 0.159005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069095 2 C 0.031966 4 C -0.035637 5 C 0.001053 6 C -0.007743 7 C 0.021637 11 O -0.576595 12 O -0.570558 13 S 1.145705 14 C -0.065055 17 C -0.013866 APT charges: 1 1 C 0.069095 2 C 0.031966 3 H 0.152481 4 C -0.188118 5 C -0.149584 6 C -0.155884 7 C -0.123530 8 H 0.150637 9 H 0.148140 10 H 0.145166 11 O -0.576595 12 O -0.570558 13 S 1.145705 14 C -0.389911 15 H 0.162871 16 H 0.161984 17 C -0.330076 18 H 0.157204 19 H 0.159005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069095 2 C 0.031966 4 C -0.035637 5 C 0.001053 6 C -0.007743 7 C 0.021637 11 O -0.576595 12 O -0.570558 13 S 1.145705 14 C -0.065055 17 C -0.013866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1782 Y= 0.1592 Z= -1.4942 Tot= 1.9095 N-N= 3.220051076850D+02 E-N=-5.727463313545D+02 KE=-3.406286950449D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.241 13.839 114.543 -39.656 -1.419 43.583 This type of calculation cannot be archived. THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 17 minutes 12.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:43:56 2017.