Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp16 15_ex3_da_exo_ircPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(19,15)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1,101=19,102=15/1,23; 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=300,44=3,71=1,101=19,102=15/23(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=300,44=3,71=1,101=19,102=15/23(-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 -1.68168 -0.16517 0. C -0.8015 0.76044 0.44979 C 0.4432 0.37831 1.10747 C 0.74368 -1.04366 1.24008 C -0.23752 -1.99235 0.71843 C -1.39032 -1.57641 0.14221 H 2.19564 1.15524 2.12742 H -2.61837 0.11639 -0.47577 H -0.99865 1.82799 0.34502 C 1.37148 1.32841 1.44504 C 1.95983 -1.48184 1.69928 H -0.00938 -3.05154 0.83042 H -2.12954 -2.28562 -0.23066 H 2.57554 -0.90646 2.3828 O 2.78838 0.74966 0.04047 O 4.58346 -1.08885 0.42538 H 1.26221 2.36789 1.15848 H 2.2177 -2.53309 1.71899 S 3.31254 -0.60552 -0.01047 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 = 300 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 -1.681682 -0.165165 0.000000 2 6 0 -0.801504 0.760442 0.449791 3 6 0 0.443196 0.378306 1.107474 4 6 0 0.743681 -1.043658 1.240083 5 6 0 -0.237519 -1.992348 0.718434 6 6 0 -1.390318 -1.576411 0.142205 7 1 0 2.195636 1.155245 2.127418 8 1 0 -2.618375 0.116387 -0.475770 9 1 0 -0.998646 1.827986 0.345016 10 6 0 1.371481 1.328407 1.445036 11 6 0 1.959829 -1.481843 1.699278 12 1 0 -0.009377 -3.051539 0.830416 13 1 0 -2.129540 -2.285617 -0.230662 14 1 0 2.575544 -0.906461 2.382800 15 8 0 2.788383 0.749664 0.040469 16 8 0 4.583455 -1.088853 0.425376 17 1 0 1.262211 2.367895 1.158480 18 1 0 2.217704 -2.533088 1.718988 19 16 0 3.312544 -0.605524 -0.010469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.457024 1.458716 0.000000 4 C 2.862157 2.503385 1.459403 0.000000 5 C 2.437284 2.822782 2.496943 1.461124 0.000000 6 C 1.448009 2.429443 2.848585 2.458275 1.354248 7 H 4.615516 3.457333 2.171397 2.780416 4.220524 8 H 1.087668 2.138338 3.456657 3.948832 3.397258 9 H 2.135000 1.090639 2.182160 3.476088 3.913273 10 C 3.693331 2.456616 1.370530 2.462282 3.760884 11 C 4.228686 3.770149 2.471955 1.371817 2.459880 12 H 3.437637 3.911974 3.470651 2.183234 1.089254 13 H 2.179472 3.391927 3.937774 3.458461 2.136945 14 H 4.934696 4.233148 2.797140 2.163411 3.444211 15 O 4.562897 3.613163 2.603134 2.972521 4.139366 16 O 6.347132 5.693705 4.445172 3.925513 4.913652 17 H 4.052774 2.710178 2.152174 3.451699 4.631906 18 H 4.875161 4.644762 3.463963 2.149534 2.705851 19 S 5.013613 4.359254 3.232781 2.890484 3.880403 6 7 8 9 10 6 C 0.000000 7 H 4.925655 0.000000 8 H 2.180730 5.570504 0.000000 9 H 3.432850 3.719271 2.495352 0.000000 10 C 4.214602 1.083910 4.591017 2.660287 0.000000 11 C 3.695525 2.682003 5.314614 4.641289 2.882412 12 H 2.134628 4.923548 4.306826 5.002402 4.633406 13 H 1.090162 6.008928 2.463465 4.304887 5.303422 14 H 4.604037 2.111914 6.016181 4.940101 2.706253 15 O 4.783567 2.207080 5.468142 3.949318 2.077345 16 O 6.000322 3.692506 7.357379 6.298751 4.147244 17 H 4.860687 1.811255 4.774831 2.462661 1.083785 18 H 4.052073 3.710944 5.935010 5.590320 3.962611 19 S 4.804461 2.986361 5.992784 4.963336 3.102629 11 12 13 14 15 11 C 0.000000 12 H 2.663952 0.000000 13 H 4.592783 2.491508 0.000000 14 H 1.085068 3.700415 5.556084 0.000000 15 O 2.901340 4.785459 5.785534 2.876554 0.000000 16 O 2.942903 5.011018 6.850323 2.810068 2.598188 17 H 3.949635 5.576274 5.923585 3.734329 2.489542 18 H 1.082591 2.453210 4.770839 1.792934 3.730893 19 S 2.349682 4.210135 5.699779 2.522195 1.453917 16 17 18 19 16 O 0.000000 17 H 4.849455 0.000000 18 H 3.058762 5.024616 0.000000 19 S 1.427859 3.796252 2.811619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0109452 0.6908238 0.5919279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3102059025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372773608473E-02 A.U. after 21 cycles NFock= 20 Conv=0.71D-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=3.20D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.77D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16876 -1.10166 -1.08058 -1.01844 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84888 -0.77588 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59374 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51862 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43621 -0.42763 Alpha occ. eigenvalues -- -0.40140 -0.38039 -0.34389 -0.31284 Alpha virt. eigenvalues -- -0.03880 -0.01314 0.02281 0.03065 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10090 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18988 0.20316 Alpha virt. eigenvalues -- 0.20571 0.20985 0.21089 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23448 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069776 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055120 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856683 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089155 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543449 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821432 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638789 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633094 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823324 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.801847 Mulliken charges: 1 1 C -0.221154 2 C -0.069776 3 C -0.142609 4 C 0.204516 5 C -0.259790 6 C -0.055120 7 H 0.147604 8 H 0.154482 9 H 0.143317 10 C -0.089155 11 C -0.543449 12 H 0.160585 13 H 0.141270 14 H 0.178568 15 O -0.638789 16 O -0.633094 17 H 0.147766 18 H 0.176676 19 S 1.198153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066672 2 C 0.073541 3 C -0.142609 4 C 0.204516 5 C -0.099205 6 C 0.086150 10 C 0.206215 11 C -0.188205 15 O -0.638789 16 O -0.633094 19 S 1.198153 APT charges: 1 1 C -0.221154 2 C -0.069776 3 C -0.142609 4 C 0.204516 5 C -0.259790 6 C -0.055120 7 H 0.147604 8 H 0.154482 9 H 0.143317 10 C -0.089155 11 C -0.543449 12 H 0.160585 13 H 0.141270 14 H 0.178568 15 O -0.638789 16 O -0.633094 17 H 0.147766 18 H 0.176676 19 S 1.198153 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066672 2 C 0.073541 3 C -0.142609 4 C 0.204516 5 C -0.099205 6 C 0.086150 10 C 0.206215 11 C -0.188205 15 O -0.638789 16 O -0.633094 19 S 1.198153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8188 Y= 0.5595 Z= -0.3822 Tot= 2.8991 N-N= 3.373102059025D+02 E-N=-6.031374988379D+02 KE=-3.430461647774D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.222 -14.940 106.605 18.820 -1.825 37.930 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000252 -0.000000659 -0.000001014 2 6 -0.000002826 -0.000001876 0.000003248 3 6 0.000003934 0.000000615 -0.000003907 4 6 0.000008359 0.000001876 -0.000014394 5 6 0.000001020 0.000001033 -0.000001116 6 6 -0.000003019 0.000000287 0.000003909 7 1 0.000000549 0.000002862 0.000006190 8 1 -0.000000681 -0.000000071 0.000001063 9 1 0.000000741 0.000000301 -0.000001376 10 6 -0.000008542 -0.000001903 0.000000519 11 6 -0.000008035 -0.000000578 0.000020983 12 1 0.000003361 -0.000000090 -0.000005545 13 1 0.000000368 0.000000307 -0.000000757 14 1 0.000010555 0.000003868 -0.000021769 15 8 -0.000001912 -0.000003864 -0.000028545 16 8 -0.000005265 -0.000008531 -0.000003370 17 1 0.000001929 0.000002237 0.000010148 18 1 0.000003900 0.000004813 -0.000006200 19 16 -0.000004686 -0.000000625 0.000041935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041935 RMS 0.000008938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 19 15 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 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 -3.057436 0.272514 -0.574278 2 6 0 -2.174809 1.198226 -0.124831 3 6 0 -0.931632 0.813336 0.528877 4 6 0 -0.632597 -0.604167 0.661715 5 6 0 -1.612695 -1.553205 0.144403 6 6 0 -2.766777 -1.136975 -0.432375 7 1 0 0.818289 1.591380 1.559479 8 1 0 -3.994237 0.555912 -1.048574 9 1 0 -2.372074 2.265718 -0.229241 10 6 0 0.011748 1.761094 0.854212 11 6 0 0.594303 -1.039606 1.109760 12 1 0 -1.385238 -2.612423 0.256646 13 1 0 -3.505475 -1.847170 -0.804557 14 1 0 1.197395 -0.471268 1.811052 15 8 0 1.399836 1.190799 -0.522250 16 8 0 3.206309 -0.647827 -0.148866 17 1 0 -0.093282 2.798815 0.558095 18 1 0 0.849180 -2.091770 1.130002 19 16 0 1.930300 -0.169212 -0.579679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355719 0.000000 3 C 2.455297 1.456353 0.000000 4 C 2.859387 2.499139 1.454780 0.000000 5 C 2.436602 2.821140 2.492425 1.459067 0.000000 6 C 1.446126 2.428615 2.845255 2.456754 1.355664 7 H 4.616662 3.456893 2.174791 2.780553 4.219068 8 H 1.087597 2.139202 3.454587 3.946074 3.397545 9 H 2.135798 1.090576 2.181520 3.472150 3.911578 10 C 3.698154 2.460971 1.376246 2.459003 3.758620 11 C 4.229993 3.768300 2.469675 1.376820 2.463035 12 H 3.436501 3.910241 3.466366 2.182576 1.089164 13 H 2.178722 3.392217 3.934591 3.456651 2.137652 14 H 4.934227 4.231620 2.797666 2.165064 3.441644 15 O 4.551178 3.596676 2.585167 2.958793 4.129083 16 O 6.345274 5.689017 4.440370 3.923792 4.912079 17 H 4.055943 2.713122 2.155415 3.447012 4.628157 18 H 4.874019 4.641464 3.460099 2.151259 2.705973 19 S 5.007261 4.350712 3.222569 2.880744 3.872021 6 7 8 9 10 6 C 0.000000 7 H 4.925860 0.000000 8 H 2.179960 5.570865 0.000000 9 H 3.431527 3.719229 2.495227 0.000000 10 C 4.215959 1.084764 4.595756 2.666668 0.000000 11 C 3.699259 2.678526 5.315899 4.638694 2.872037 12 H 2.135496 4.921876 4.306834 5.000619 4.629936 13 H 1.090216 6.008929 2.464394 4.304816 5.304898 14 H 4.603345 2.112232 6.015447 4.939129 2.702729 15 O 4.773601 2.198240 5.456750 3.933015 2.036338 16 O 5.999783 3.692578 7.355700 6.293930 4.124838 17 H 4.859943 1.814286 4.778017 2.469206 1.084242 18 H 4.053122 3.708234 5.934232 5.586745 3.952457 19 S 4.797999 2.985339 5.987137 4.956018 3.076194 11 12 13 14 15 11 C 0.000000 12 H 2.668359 0.000000 13 H 4.596188 2.491418 0.000000 14 H 1.085605 3.697393 5.554412 0.000000 15 O 2.878722 4.777845 5.776766 2.871889 0.000000 16 O 2.925783 5.010627 6.849554 2.812150 2.604478 17 H 3.938348 5.571492 5.923264 3.732184 2.445867 18 H 1.082784 2.454884 4.771307 1.791957 3.715967 19 S 2.323074 4.202560 5.693308 2.518726 1.460931 16 17 18 19 16 O 0.000000 17 H 4.823530 0.000000 18 H 3.045740 5.013296 0.000000 19 S 1.429290 3.768103 2.790709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0249471 0.6934681 0.5933388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6637227584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -2.600184 0.828048 -1.087325 Rot= 1.000000 0.000041 -0.000020 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392213966563E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-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=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-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=6.30D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-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 -0.000014976 -0.000253176 0.000087062 2 6 0.000477983 -0.000003955 0.000214840 3 6 -0.000233071 -0.000749839 -0.000504373 4 6 -0.000436969 0.000342774 -0.000541861 5 6 0.000267803 0.000151541 0.000258242 6 6 -0.000162590 0.000281146 0.000026674 7 1 -0.000186170 0.000060448 0.000059244 8 1 0.000005176 0.000011784 0.000019421 9 1 0.000026411 -0.000005358 0.000004616 10 6 0.002595512 -0.000547839 -0.001910010 11 6 0.001690545 0.000531517 -0.001613294 12 1 0.000007325 0.000008845 0.000004440 13 1 0.000005590 0.000003618 0.000008032 14 1 -0.000106434 -0.000112511 0.000021258 15 8 -0.002289417 0.001033448 0.002043913 16 8 -0.000133834 0.000369733 0.000179995 17 1 0.000155329 -0.000072356 -0.000163361 18 1 0.000050529 0.000024556 -0.000092805 19 16 -0.001718740 -0.001074376 0.001897966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595512 RMS 0.000806068 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 = 0.000003618 at pt 43 Maximum DWI gradient std dev = 0.070997237 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.26924 # 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 -3.057310 0.271527 -0.573440 2 6 0 -2.172139 1.197744 -0.123665 3 6 0 -0.931276 0.809583 0.525632 4 6 0 -0.633675 -0.602452 0.658482 5 6 0 -1.611595 -1.552071 0.145797 6 6 0 -2.767361 -1.135552 -0.431949 7 1 0 0.814680 1.590695 1.569335 8 1 0 -3.993852 0.557135 -1.046760 9 1 0 -2.369727 2.265083 -0.228182 10 6 0 0.029168 1.755445 0.838604 11 6 0 0.605241 -1.035031 1.096207 12 1 0 -1.384658 -2.611331 0.257614 13 1 0 -3.504985 -1.847128 -0.803789 14 1 0 1.193216 -0.475099 1.817266 15 8 0 1.386887 1.195285 -0.509945 16 8 0 3.205697 -0.645804 -0.147787 17 1 0 -0.075330 2.792041 0.536587 18 1 0 0.855107 -2.088565 1.119184 19 16 0 1.924842 -0.171509 -0.574067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357830 0.000000 3 C 2.453055 1.453271 0.000000 4 C 2.855779 2.493859 1.449157 0.000000 5 C 2.435755 2.819274 2.486869 1.456348 0.000000 6 C 1.443593 2.427674 2.841077 2.454761 1.357599 7 H 4.617790 3.455683 2.178948 2.781596 4.217849 8 H 1.087527 2.140355 3.451886 3.942496 3.397954 9 H 2.136876 1.090494 2.180793 3.467392 3.909641 10 C 3.704352 2.466322 1.383857 2.455907 3.756560 11 C 4.231914 3.766592 2.467599 1.383345 2.466773 12 H 3.435009 3.908268 3.461220 2.181803 1.089053 13 H 2.177654 3.392683 3.930579 3.454254 2.138620 14 H 4.933548 4.229803 2.798606 2.167148 3.438116 15 O 4.539631 3.579928 2.568086 2.946142 4.119328 16 O 6.344126 5.685101 4.436912 3.923357 4.910582 17 H 4.059230 2.715570 2.159376 3.442265 4.624298 18 H 4.872578 4.637750 3.455826 2.153428 2.705536 19 S 5.001811 4.343152 3.213921 2.872438 3.864006 6 7 8 9 10 6 C 0.000000 7 H 4.926315 0.000000 8 H 2.178867 5.570832 0.000000 9 H 3.429862 3.718375 2.494983 0.000000 10 C 4.218144 1.085421 4.601656 2.674409 0.000000 11 C 3.704026 2.676220 5.317796 4.636292 2.860940 12 H 2.136654 4.920845 4.306793 4.998578 4.626574 13 H 1.090273 6.009147 2.465463 4.304697 5.307186 14 H 4.602319 2.114773 6.014468 4.938322 2.699650 15 O 4.764101 2.192527 5.444975 3.916122 1.993931 16 O 5.999835 3.696944 7.354503 6.290078 4.102352 17 H 4.859123 1.817118 4.780858 2.475240 1.084742 18 H 4.054198 3.706916 5.933249 5.582939 3.941740 19 S 4.792321 2.988644 5.982081 4.949742 3.049978 11 12 13 14 15 11 C 0.000000 12 H 2.673510 0.000000 13 H 4.600374 2.491259 0.000000 14 H 1.085894 3.693431 5.552070 0.000000 15 O 2.857448 4.770842 5.768278 2.871168 0.000000 16 O 2.908847 5.009891 6.848852 2.817916 2.613204 17 H 3.927192 5.566740 5.922924 3.731428 2.404774 18 H 1.083002 2.456040 4.771427 1.790226 3.704123 19 S 2.297136 4.194903 5.687134 2.519110 1.470250 16 17 18 19 16 O 0.000000 17 H 4.801279 0.000000 18 H 3.035136 5.002544 0.000000 19 S 1.430825 3.743911 2.772460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0381512 0.6958717 0.5946011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9820570952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000209 -0.000074 -0.000122 Rot= 1.000000 0.000028 -0.000005 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463981413299E-02 A.U. after 16 cycles NFock= 15 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=1.41D-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=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020368 -0.000512277 0.000226358 2 6 0.001001985 -0.000076157 0.000498200 3 6 -0.000316068 -0.001523540 -0.001144181 4 6 -0.000796982 0.000662244 -0.001174755 5 6 0.000517683 0.000377786 0.000566530 6 6 -0.000316291 0.000584852 0.000062795 7 1 -0.000296114 0.000063819 0.000183018 8 1 0.000011879 0.000030834 0.000040731 9 1 0.000059924 -0.000016065 0.000024204 10 6 0.006139234 -0.001617844 -0.004893176 11 6 0.003881664 0.001429457 -0.004107303 12 1 0.000012626 0.000025522 0.000024873 13 1 0.000016051 0.000003563 0.000016332 14 1 -0.000216855 -0.000197305 0.000139602 15 8 -0.005682037 0.002435089 0.005257074 16 8 -0.000243754 0.000816188 0.000459955 17 1 0.000424231 -0.000158996 -0.000499990 18 1 0.000134770 0.000072306 -0.000245708 19 16 -0.004311578 -0.002399478 0.004565441 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139234 RMS 0.001964258 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 = 0.000005243 at pt 68 Maximum DWI gradient std dev = 0.038851794 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 -3.057304 0.270215 -0.572725 2 6 0 -2.169485 1.197309 -0.122229 3 6 0 -0.931598 0.805478 0.522381 4 6 0 -0.635444 -0.600623 0.655180 5 6 0 -1.610395 -1.550897 0.147366 6 6 0 -2.768131 -1.133971 -0.431701 7 1 0 0.809455 1.591188 1.580214 8 1 0 -3.993350 0.558300 -1.045400 9 1 0 -2.367589 2.264410 -0.227194 10 6 0 0.047184 1.749960 0.823034 11 6 0 0.616378 -1.030433 1.083286 12 1 0 -1.384126 -2.610249 0.258507 13 1 0 -3.504361 -1.847173 -0.803341 14 1 0 1.187455 -0.479873 1.825233 15 8 0 1.373758 1.200871 -0.497714 16 8 0 3.205356 -0.644116 -0.146688 17 1 0 -0.059371 2.785913 0.517302 18 1 0 0.859971 -2.085610 1.110070 19 16 0 1.919834 -0.174152 -0.568887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360395 0.000000 3 C 2.450386 1.449626 0.000000 4 C 2.851582 2.488013 1.443074 0.000000 5 C 2.434856 2.817428 2.480706 1.453074 0.000000 6 C 1.440572 2.426730 2.836299 2.452371 1.359962 7 H 4.618652 3.453627 2.183488 2.783426 4.216803 8 H 1.087473 2.141743 3.448675 3.938351 3.398511 9 H 2.138204 1.090398 2.180003 3.462272 3.907711 10 C 3.711555 2.472361 1.393002 2.453446 3.754964 11 C 4.234383 3.765253 2.466052 1.391068 2.470900 12 H 3.433300 3.906309 3.455662 2.180933 1.088934 13 H 2.176322 3.393329 3.925965 3.451355 2.139797 14 H 4.932627 4.227835 2.799989 2.169462 3.433700 15 O 4.528362 3.563085 2.551784 2.934526 4.110174 16 O 6.343377 5.681581 4.434340 3.923854 4.909193 17 H 4.062573 2.717580 2.164007 3.437949 4.620654 18 H 4.871012 4.633975 3.451593 2.156010 2.704705 19 S 4.996937 4.336235 3.206432 2.865251 3.856288 6 7 8 9 10 6 C 0.000000 7 H 4.926806 0.000000 8 H 2.177515 5.570247 0.000000 9 H 3.428011 3.716660 2.494669 0.000000 10 C 4.221069 1.086088 4.608364 2.683052 0.000000 11 C 3.709556 2.675278 5.320242 4.634373 2.849965 12 H 2.138049 4.920445 4.306731 4.996540 4.623717 13 H 1.090324 6.009382 2.466578 4.304569 5.310173 14 H 4.600897 2.119483 6.013242 4.937801 2.697550 15 O 4.755113 2.188280 5.433113 3.898972 1.950813 16 O 6.000312 3.703932 7.353562 6.286790 4.079952 17 H 4.858341 1.819893 4.783355 2.480748 1.085368 18 H 4.055342 3.707078 5.932204 5.579256 3.931235 19 S 4.787180 2.994662 5.977399 4.944223 3.024312 11 12 13 14 15 11 C 0.000000 12 H 2.679196 0.000000 13 H 4.605097 2.491025 0.000000 14 H 1.086154 3.688652 5.549058 0.000000 15 O 2.837588 4.764707 5.760211 2.873272 0.000000 16 O 2.892211 5.009312 6.848273 2.826194 2.623347 17 H 3.916819 5.562419 5.922629 3.732374 2.365687 18 H 1.083261 2.456904 4.771309 1.788042 3.694578 19 S 2.271979 4.187517 5.681185 2.522231 1.481199 16 17 18 19 16 O 0.000000 17 H 4.781676 0.000000 18 H 3.026248 4.992825 0.000000 19 S 1.432371 3.722773 2.756062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0504934 0.6980940 0.5957324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2706852444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000143 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609842005321E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-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=9.48D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-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=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-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 -0.000064081 -0.000961001 0.000380453 2 6 0.001676578 -0.000180912 0.000980832 3 6 -0.000576625 -0.002599369 -0.002014170 4 6 -0.001418610 0.001084165 -0.002071693 5 6 0.000868182 0.000708706 0.001031891 6 6 -0.000588774 0.001037101 0.000070538 7 1 -0.000464766 0.000104242 0.000412655 8 1 0.000024517 0.000055890 0.000056304 9 1 0.000102701 -0.000032830 0.000045016 10 6 0.011117499 -0.003093222 -0.009018011 11 6 0.006848591 0.002701328 -0.007300663 12 1 0.000025935 0.000049259 0.000038190 13 1 0.000035667 0.000000417 0.000016425 14 1 -0.000384734 -0.000323071 0.000332827 15 8 -0.010438310 0.004904684 0.009567779 16 8 -0.000236920 0.001233546 0.000862023 17 1 0.000730944 -0.000276525 -0.000865525 18 1 0.000222021 0.000136516 -0.000413753 19 16 -0.007479816 -0.004548926 0.007888882 ------------------------------------------------------------------- Cartesian Forces: Max 0.011117499 RMS 0.003547625 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 = 0.016277363 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80767 # 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 -3.057407 0.268624 -0.572091 2 6 0 -2.166843 1.196941 -0.120561 3 6 0 -0.932456 0.801216 0.519067 4 6 0 -0.637721 -0.598834 0.651768 5 6 0 -1.609079 -1.549704 0.149059 6 6 0 -2.769079 -1.132266 -0.431581 7 1 0 0.802909 1.592691 1.591499 8 1 0 -3.992769 0.559425 -1.044397 9 1 0 -2.365617 2.263730 -0.226311 10 6 0 0.065657 1.744626 0.807560 11 6 0 0.627628 -1.025849 1.070976 12 1 0 -1.383589 -2.609209 0.259193 13 1 0 -3.503628 -1.847292 -0.803145 14 1 0 1.180651 -0.485261 1.834051 15 8 0 1.360493 1.207376 -0.485619 16 8 0 3.205215 -0.642710 -0.145573 17 1 0 -0.045113 2.780419 0.500196 18 1 0 0.864147 -2.082847 1.102154 19 16 0 1.915189 -0.177087 -0.564020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363362 0.000000 3 C 2.447386 1.445487 0.000000 4 C 2.846963 2.481837 1.436878 0.000000 5 C 2.433933 2.815645 2.474176 1.449278 0.000000 6 C 1.437140 2.425825 2.831125 2.449670 1.362717 7 H 4.619125 3.450680 2.188158 2.785909 4.215799 8 H 1.087446 2.143339 3.445053 3.933813 3.399226 9 H 2.139763 1.090290 2.179102 3.457010 3.905833 10 C 3.719617 2.478997 1.403382 2.451696 3.753794 11 C 4.237312 3.764256 2.465083 1.399709 2.475320 12 H 3.431418 3.904418 3.449936 2.179918 1.088819 13 H 2.174764 3.394152 3.920939 3.448020 2.141160 14 H 4.931430 4.225639 2.801683 2.171904 3.428532 15 O 4.517364 3.546192 2.536134 2.923850 4.101544 16 O 6.342940 5.678376 4.432493 3.925027 4.907838 17 H 4.066058 2.719279 2.169097 3.434168 4.617278 18 H 4.869405 4.630221 3.447549 2.158877 2.703604 19 S 4.992538 4.329850 3.199881 2.858909 3.848769 6 7 8 9 10 6 C 0.000000 7 H 4.927204 0.000000 8 H 2.175954 5.569031 0.000000 9 H 3.426034 3.714066 2.494302 0.000000 10 C 4.224655 1.086823 4.615763 2.692481 0.000000 11 C 3.715726 2.675522 5.323153 4.632904 2.839143 12 H 2.139652 4.920547 4.306670 4.994560 4.621353 13 H 1.090359 6.009498 2.467741 4.304453 5.313760 14 H 4.599138 2.125889 6.011747 4.937414 2.696162 15 O 4.746600 2.184899 5.421207 3.881626 1.907235 16 O 6.001138 3.712885 7.352821 6.283955 4.057667 17 H 4.857706 1.822301 4.785663 2.485864 1.086099 18 H 4.056634 3.708475 5.931181 5.575745 3.920959 19 S 4.782497 3.002589 5.973037 4.939326 2.999163 11 12 13 14 15 11 C 0.000000 12 H 2.685333 0.000000 13 H 4.610246 2.490712 0.000000 14 H 1.086441 3.683295 5.545485 0.000000 15 O 2.819108 4.759312 5.752521 2.877191 0.000000 16 O 2.875890 5.008800 6.847773 2.835941 2.634663 17 H 3.907179 5.558570 5.922477 3.734479 2.328524 18 H 1.083586 2.457633 4.771070 1.785533 3.686862 19 S 2.247537 4.180292 5.675416 2.526908 1.493510 16 17 18 19 16 O 0.000000 17 H 4.764396 0.000000 18 H 3.018513 4.984021 0.000000 19 S 1.433900 3.704347 2.740940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0620450 0.7001665 0.5967477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5353412464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000094 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851135894459E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.85D-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 -0.000153162 -0.001611347 0.000550829 2 6 0.002475707 -0.000269060 0.001655660 3 6 -0.001049699 -0.003857945 -0.003120090 4 6 -0.002301416 0.001482376 -0.003215492 5 6 0.001328407 0.001102259 0.001644030 6 6 -0.000992781 0.001631486 0.000044063 7 1 -0.000707345 0.000194159 0.000705694 8 1 0.000043926 0.000086094 0.000063145 9 1 0.000150013 -0.000052920 0.000064046 10 6 0.017339415 -0.004856174 -0.014048634 11 6 0.010451418 0.004221314 -0.010946631 12 1 0.000041230 0.000075506 0.000045475 13 1 0.000063346 -0.000006467 0.000009033 14 1 -0.000614901 -0.000492853 0.000601444 15 8 -0.016328562 0.008523028 0.014761715 16 8 -0.000108276 0.001612909 0.001372599 17 1 0.001035889 -0.000399866 -0.001220535 18 1 0.000307497 0.000203958 -0.000583091 19 16 -0.010980706 -0.007586456 0.011616740 ------------------------------------------------------------------- Cartesian Forces: Max 0.017339415 RMS 0.005482438 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 = 0.000003994 at pt 69 Maximum DWI gradient std dev = 0.008394511 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.07695 # 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 -3.057589 0.266832 -0.571501 2 6 0 -2.164228 1.196651 -0.118713 3 6 0 -0.933646 0.797034 0.515668 4 6 0 -0.640269 -0.597253 0.648262 5 6 0 -1.607675 -1.548520 0.150847 6 6 0 -2.770172 -1.130483 -0.431546 7 1 0 0.795323 1.595055 1.602586 8 1 0 -3.992120 0.560532 -1.043678 9 1 0 -2.363773 2.263069 -0.225532 10 6 0 0.084438 1.739362 0.792137 11 6 0 0.638866 -1.021311 1.059189 12 1 0 -1.383081 -2.608244 0.259698 13 1 0 -3.502810 -1.847470 -0.803128 14 1 0 1.173164 -0.491074 1.843153 15 8 0 1.347135 1.214651 -0.473604 16 8 0 3.205225 -0.641493 -0.144437 17 1 0 -0.032245 2.775443 0.484950 18 1 0 0.867933 -2.080248 1.094937 19 16 0 1.910803 -0.180273 -0.559386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366629 0.000000 3 C 2.444215 1.440994 0.000000 4 C 2.842164 2.475639 1.430974 0.000000 5 C 2.433011 2.813961 2.467597 1.445062 0.000000 6 C 1.433418 2.424992 2.825838 2.446794 1.365772 7 H 4.619065 3.446816 2.192616 2.788884 4.214737 8 H 1.087455 2.145087 3.441185 3.929126 3.400084 9 H 2.141504 1.090173 2.178050 3.451872 3.904044 10 C 3.728296 2.486098 1.414536 2.450647 3.752955 11 C 4.240548 3.763528 2.464668 1.408856 2.479916 12 H 3.429421 3.902641 3.444332 2.178723 1.088717 13 H 2.173049 3.395128 3.915766 3.444374 2.142656 14 H 4.929934 4.223212 2.803584 2.174300 3.422741 15 O 4.506611 3.529298 2.520917 2.913993 4.093405 16 O 6.342734 5.675426 4.431179 3.926596 4.906516 17 H 4.069635 2.720726 2.174298 3.430954 4.614138 18 H 4.867805 4.626555 3.443833 2.161820 2.702346 19 S 4.988484 4.323887 3.194020 2.853114 3.841383 6 7 8 9 10 6 C 0.000000 7 H 4.927373 0.000000 8 H 2.174258 5.567096 0.000000 9 H 3.424003 3.710545 2.493894 0.000000 10 C 4.228736 1.087662 4.623655 2.702528 0.000000 11 C 3.722331 2.676776 5.326379 4.631793 2.828431 12 H 2.141405 4.921027 4.306624 4.992684 4.619391 13 H 1.090368 6.009358 2.468959 4.304364 5.317761 14 H 4.597064 2.133675 6.009977 4.937072 2.695330 15 O 4.738527 2.181689 5.409298 3.864138 1.863283 16 O 6.002242 3.723152 7.352229 6.281464 4.035461 17 H 4.857208 1.824088 4.787812 2.490650 1.086942 18 H 4.058079 3.710907 5.930220 5.572429 3.910879 19 S 4.778156 3.011679 5.968906 4.934915 2.974428 11 12 13 14 15 11 C 0.000000 12 H 2.691804 0.000000 13 H 4.615652 2.490307 0.000000 14 H 1.086842 3.677516 5.541421 0.000000 15 O 2.801897 4.754612 5.745184 2.882208 0.000000 16 O 2.859926 5.008391 6.847334 2.846474 2.646907 17 H 3.898139 5.555140 5.922440 3.737360 2.292944 18 H 1.084019 2.458346 4.770768 1.782826 3.680532 19 S 2.223726 4.173202 5.669759 2.532371 1.506948 16 17 18 19 16 O 0.000000 17 H 4.748978 0.000000 18 H 3.011478 4.975957 0.000000 19 S 1.435421 3.688135 2.726586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0729072 0.7021263 0.5976650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7825760454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120115092701E-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=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-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 -0.000271068 -0.002357795 0.000739206 2 6 0.003289158 -0.000305611 0.002437585 3 6 -0.001576585 -0.004973395 -0.004378296 4 6 -0.003205699 0.001658338 -0.004486066 5 6 0.001834517 0.001482646 0.002326233 6 6 -0.001479554 0.002270098 0.000006392 7 1 -0.000990352 0.000324668 0.000978709 8 1 0.000068508 0.000119093 0.000061916 9 1 0.000195694 -0.000071487 0.000079419 10 6 0.024031534 -0.006756139 -0.019435252 11 6 0.014188003 0.005782583 -0.014603025 12 1 0.000052860 0.000097670 0.000046521 13 1 0.000094917 -0.000016774 -0.000003237 14 1 -0.000867384 -0.000681973 0.000868594 15 8 -0.022626684 0.012861801 0.020294180 16 8 0.000085405 0.001979350 0.001935898 17 1 0.001307167 -0.000511635 -0.001522185 18 1 0.000399290 0.000269153 -0.000759882 19 16 -0.014529726 -0.011170590 0.015413290 ------------------------------------------------------------------- Cartesian Forces: Max 0.024031534 RMS 0.007550252 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 = 0.000001680 at pt 25 Maximum DWI gradient std dev = 0.005522139 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34624 # 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 -3.057820 0.264930 -0.570915 2 6 0 -2.161670 1.196437 -0.116740 3 6 0 -0.934928 0.793153 0.512164 4 6 0 -0.642825 -0.596019 0.644680 5 6 0 -1.606235 -1.547377 0.152696 6 6 0 -2.771366 -1.128682 -0.431547 7 1 0 0.787020 1.598104 1.612927 8 1 0 -3.991415 0.561647 -1.043165 9 1 0 -2.362024 2.262445 -0.224832 10 6 0 0.103382 1.734050 0.776681 11 6 0 0.649974 -1.016820 1.047784 12 1 0 -1.382636 -2.607373 0.260071 13 1 0 -3.501931 -1.847696 -0.803225 14 1 0 1.165361 -0.497116 1.851997 15 8 0 1.333723 1.222535 -0.461593 16 8 0 3.205328 -0.640365 -0.143277 17 1 0 -0.020428 2.770833 0.471185 18 1 0 0.871630 -2.077758 1.087929 19 16 0 1.906556 -0.183667 -0.554884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370060 0.000000 3 C 2.441055 1.436333 0.000000 4 C 2.837447 2.469726 1.425722 0.000000 5 C 2.432112 2.812404 2.461290 1.440586 0.000000 6 C 1.429557 2.424254 2.820735 2.443907 1.369006 7 H 4.618367 3.442072 2.196528 2.792156 4.213549 8 H 1.087502 2.146902 3.437259 3.924547 3.401051 9 H 2.143355 1.090046 2.176829 3.447102 3.902369 10 C 3.737316 2.493529 1.425954 2.450198 3.752320 11 C 4.243914 3.762972 2.464712 1.418060 2.484583 12 H 3.427376 3.901006 3.439124 2.177336 1.088631 13 H 2.171265 3.396219 3.910734 3.440584 2.144212 14 H 4.928131 4.220566 2.805559 2.176449 3.416491 15 O 4.496066 3.512460 2.505863 2.904775 4.085721 16 O 6.342669 5.672672 4.430158 3.928247 4.905242 17 H 4.073238 2.722002 2.179267 3.428289 4.611198 18 H 4.866265 4.623039 3.440537 2.164624 2.701070 19 S 4.984628 4.318230 3.188542 2.847513 3.834067 6 7 8 9 10 6 C 0.000000 7 H 4.927205 0.000000 8 H 2.172512 5.564397 0.000000 9 H 3.421993 3.706101 2.493451 0.000000 10 C 4.233111 1.088646 4.631817 2.713016 0.000000 11 C 3.729142 2.678805 5.329739 4.630903 2.817720 12 H 2.143230 4.921755 4.306604 4.990938 4.617694 13 H 1.090345 6.008863 2.470243 4.304322 5.321963 14 H 4.594700 2.142485 6.007935 4.936683 2.694848 15 O 4.730844 2.177974 5.397415 3.846559 1.818985 16 O 6.003534 3.734061 7.351717 6.279201 4.013258 17 H 4.856830 1.825059 4.789832 2.495189 1.087922 18 H 4.059677 3.714128 5.929353 5.569311 3.900893 19 S 4.774015 3.021171 5.964894 4.930838 2.949939 11 12 13 14 15 11 C 0.000000 12 H 2.698492 0.000000 13 H 4.621137 2.489803 0.000000 14 H 1.087416 3.671472 5.536957 0.000000 15 O 2.785757 4.750537 5.738169 2.887602 0.000000 16 O 2.844324 5.008116 6.846934 2.857115 2.659817 17 H 3.889501 5.552052 5.922482 3.740618 2.258545 18 H 1.084589 2.459179 4.770475 1.780030 3.675117 19 S 2.200384 4.166208 5.664132 2.537853 1.521264 16 17 18 19 16 O 0.000000 17 H 4.734907 0.000000 18 H 3.004682 4.968398 0.000000 19 S 1.436942 3.673575 2.712469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0832445 0.7040175 0.5985090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0203602491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165849391515E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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=5.71D-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=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-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=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-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 -0.000384213 -0.003020024 0.000950094 2 6 0.003964899 -0.000281958 0.003187093 3 6 -0.001882357 -0.005603384 -0.005636502 4 6 -0.003782672 0.001477436 -0.005701035 5 6 0.002271546 0.001762440 0.002955691 6 6 -0.001950569 0.002807089 -0.000000989 7 1 -0.001255966 0.000468020 0.001142554 8 1 0.000094901 0.000151469 0.000056642 9 1 0.000233255 -0.000083767 0.000091704 10 6 0.030114154 -0.008628491 -0.024462705 11 6 0.017416013 0.007167434 -0.017826379 12 1 0.000055443 0.000110081 0.000043962 13 1 0.000124230 -0.000029168 -0.000015682 14 1 -0.001083847 -0.000852147 0.001051369 15 8 -0.028354850 0.017190845 0.025439383 16 8 0.000258562 0.002373473 0.002477418 17 1 0.001516678 -0.000599878 -0.001738953 18 1 0.000504388 0.000328379 -0.000948743 19 16 -0.017859594 -0.014737850 0.018935076 ------------------------------------------------------------------- Cartesian Forces: Max 0.030114154 RMS 0.009458263 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 = 0.000004944 at pt 27 Maximum DWI gradient std dev = 0.004463561 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.61554 # 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 -3.058072 0.263009 -0.570299 2 6 0 -2.159196 1.196292 -0.114691 3 6 0 -0.936081 0.789724 0.508536 4 6 0 -0.645157 -0.595201 0.641029 5 6 0 -1.604807 -1.546301 0.154571 6 6 0 -2.772618 -1.126917 -0.431538 7 1 0 0.778325 1.601653 1.622090 8 1 0 -3.990659 0.562790 -1.042778 9 1 0 -2.360346 2.261873 -0.224169 10 6 0 0.122357 1.728586 0.761118 11 6 0 0.660872 -1.012360 1.036604 12 1 0 -1.382287 -2.606613 0.260362 13 1 0 -3.501016 -1.847965 -0.803378 14 1 0 1.157562 -0.503224 1.860146 15 8 0 1.320305 1.230883 -0.449525 16 8 0 3.205468 -0.639239 -0.142090 17 1 0 -0.009395 2.766465 0.458570 18 1 0 0.875495 -2.075312 1.080739 19 16 0 1.902329 -0.187232 -0.550413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373527 0.000000 3 C 2.438064 1.431684 0.000000 4 C 2.833019 2.464320 1.421341 0.000000 5 C 2.431258 2.810990 2.455504 1.436022 0.000000 6 C 1.425703 2.423630 2.816047 2.441150 1.372294 7 H 4.616977 3.436532 2.199641 2.795523 4.212190 8 H 1.087577 2.148704 3.433441 3.920272 3.402087 9 H 2.145247 1.089912 2.175456 3.442864 3.900830 10 C 3.746427 2.501171 1.437202 2.450201 3.751783 11 C 4.247263 3.762500 2.465080 1.426959 2.489252 12 H 3.425344 3.899531 3.434501 2.175786 1.088563 13 H 2.169501 3.397392 3.906073 3.436810 2.145758 14 H 4.926027 4.217727 2.807474 2.178188 3.409939 15 O 4.485705 3.495745 2.490739 2.896020 4.078476 16 O 6.342660 5.670056 4.429185 3.929698 4.904030 17 H 4.076800 2.723181 2.183747 3.426118 4.608439 18 H 4.864834 4.619718 3.437681 2.167130 2.699914 19 S 4.980832 4.312769 3.183141 2.841770 3.826757 6 7 8 9 10 6 C 0.000000 7 H 4.926630 0.000000 8 H 2.170794 5.560932 0.000000 9 H 3.420068 3.700786 2.492975 0.000000 10 C 4.237594 1.089807 4.640045 2.723784 0.000000 11 C 3.735963 2.681353 5.333073 4.630109 2.806898 12 H 2.145052 4.922606 4.306611 4.989341 4.616130 13 H 1.090293 6.007955 2.471599 4.304344 5.326180 14 H 4.592073 2.151976 6.005626 4.936174 2.694530 15 O 4.723512 2.173201 5.385595 3.828958 1.774386 16 O 6.004925 3.744990 7.351214 6.277059 3.990984 17 H 4.856554 1.825122 4.791732 2.499543 1.089076 18 H 4.061424 3.717872 5.928605 5.566383 3.890888 19 S 4.769934 3.030390 5.960894 4.926961 2.925538 11 12 13 14 15 11 C 0.000000 12 H 2.705308 0.000000 13 H 4.626562 2.489197 0.000000 14 H 1.088183 3.665295 5.532182 0.000000 15 O 2.770483 4.747033 5.731462 2.892784 0.000000 16 O 2.829047 5.007995 6.846550 2.867292 2.673146 17 H 3.881095 5.549242 5.922575 3.743938 2.225029 18 H 1.085301 2.460259 4.770265 1.777216 3.670217 19 S 2.177309 4.159262 5.658459 2.542700 1.536223 16 17 18 19 16 O 0.000000 17 H 4.721754 0.000000 18 H 2.997731 4.961142 0.000000 19 S 1.438475 3.660200 2.698127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0932347 0.7058819 0.5993038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2561850329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000022 -0.000039 -0.000008 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220652474392E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.84D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 -0.000462521 -0.003448445 0.001185141 2 6 0.004396584 -0.000210718 0.003782087 3 6 -0.001767185 -0.005618094 -0.006754861 4 6 -0.003808276 0.000967527 -0.006720256 5 6 0.002545530 0.001883055 0.003427763 6 6 -0.002314432 0.003132936 0.000056962 7 1 -0.001450642 0.000593501 0.001151143 8 1 0.000119158 0.000179965 0.000052600 9 1 0.000258422 -0.000087461 0.000103308 10 6 0.034675874 -0.010287275 -0.028496811 11 6 0.019689018 0.008221674 -0.020335797 12 1 0.000046425 0.000110177 0.000042020 13 1 0.000145901 -0.000041544 -0.000023491 14 1 -0.001219179 -0.000973752 0.001103039 15 8 -0.032669320 0.020821492 0.029544910 16 8 0.000331919 0.002828852 0.002935701 17 1 0.001644858 -0.000657312 -0.001856369 18 1 0.000622462 0.000378337 -0.001144269 19 16 -0.020784598 -0.017792915 0.021947178 ------------------------------------------------------------------- Cartesian Forces: Max 0.034675874 RMS 0.010963186 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 = 0.000006892 at pt 28 Maximum DWI gradient std dev = 0.003723604 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.88484 # 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 -3.058325 0.261138 -0.569618 2 6 0 -2.156822 1.196210 -0.112597 3 6 0 -0.936934 0.786803 0.504756 4 6 0 -0.647104 -0.594806 0.637291 5 6 0 -1.603431 -1.545318 0.156446 6 6 0 -2.773894 -1.125229 -0.431481 7 1 0 0.769519 1.605535 1.629793 8 1 0 -3.989855 0.563975 -1.042447 9 1 0 -2.358725 2.261362 -0.223498 10 6 0 0.141235 1.722915 0.745422 11 6 0 0.671534 -1.007915 1.025493 12 1 0 -1.382063 -2.605973 0.260623 13 1 0 -3.500090 -1.848270 -0.803538 14 1 0 1.150011 -0.509292 1.867300 15 8 0 1.306954 1.239575 -0.437379 16 8 0 3.205593 -0.638037 -0.140868 17 1 0 0.001009 2.762277 0.446870 18 1 0 0.879717 -2.072855 1.073083 19 16 0 1.898017 -0.190952 -0.545877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376929 0.000000 3 C 2.435345 1.427188 0.000000 4 C 2.829003 2.459536 1.417890 0.000000 5 C 2.430467 2.809733 2.450373 1.431519 0.000000 6 C 1.421970 2.423127 2.811908 2.438618 1.375541 7 H 4.614890 3.430298 2.201821 2.798818 4.210644 8 H 1.087670 2.150431 3.429842 3.916411 3.403157 9 H 2.147122 1.089777 2.173975 3.439230 3.899441 10 C 3.755437 2.508921 1.447990 2.450510 3.751279 11 C 4.250497 3.762049 2.465634 1.435327 2.493895 12 H 3.423373 3.898223 3.430550 2.174129 1.088506 13 H 2.167828 3.398621 3.901924 3.433175 2.147246 14 H 4.923640 4.214722 2.809222 2.179417 3.403207 15 O 4.475544 3.479240 2.475410 2.887596 4.071683 16 O 6.342635 5.667518 4.428039 3.930735 4.902884 17 H 4.080254 2.724299 2.187598 3.424371 4.605860 18 H 4.863555 4.616621 3.435238 2.169268 2.698989 19 S 4.976975 4.307397 3.177543 2.835600 3.819386 6 7 8 9 10 6 C 0.000000 7 H 4.925617 0.000000 8 H 2.169160 5.556740 0.000000 9 H 3.418278 3.694686 2.492466 0.000000 10 C 4.242051 1.091160 4.648174 2.734690 0.000000 11 C 3.742660 2.684195 5.336268 4.629321 2.795905 12 H 2.146812 4.923488 4.306639 4.987905 4.614622 13 H 1.090218 6.006616 2.473029 4.304444 5.330280 14 H 4.589205 2.161869 6.003062 4.935503 2.694251 15 O 4.716530 2.167017 5.373894 3.811430 1.729606 16 O 6.006336 3.755438 7.350657 6.274948 3.968613 17 H 4.856366 1.824272 4.793495 2.503728 1.090445 18 H 4.063320 3.721912 5.927990 5.563638 3.880797 19 S 4.765786 3.038818 5.956806 4.923172 2.901141 11 12 13 14 15 11 C 0.000000 12 H 2.712208 0.000000 13 H 4.631846 2.488492 0.000000 14 H 1.089130 3.659082 5.527176 0.000000 15 O 2.755896 4.744076 5.725080 2.897363 0.000000 16 O 2.814012 5.008049 6.846166 2.876583 2.686666 17 H 3.872823 5.546682 5.922699 3.747131 2.192261 18 H 1.086141 2.461697 4.770205 1.774421 3.665545 19 S 2.154273 4.152312 5.652668 2.546424 1.551623 16 17 18 19 16 O 0.000000 17 H 4.709239 0.000000 18 H 2.990332 4.954067 0.000000 19 S 1.440025 3.647704 2.683194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1030321 0.7077537 0.6000697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4959251341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281830934595E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.11D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-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 -0.000491238 -0.003583386 0.001441137 2 6 0.004562144 -0.000113318 0.004161281 3 6 -0.001203581 -0.005125969 -0.007656285 4 6 -0.003272568 0.000279412 -0.007495053 5 6 0.002625630 0.001832241 0.003693954 6 6 -0.002524101 0.003215039 0.000194597 7 1 -0.001544921 0.000679788 0.001014423 8 1 0.000138153 0.000202281 0.000054140 9 1 0.000269911 -0.000083055 0.000116991 10 6 0.037208363 -0.011528613 -0.031106646 11 6 0.020880651 0.008875227 -0.022043883 12 1 0.000026467 0.000098650 0.000044518 13 1 0.000156669 -0.000051723 -0.000023374 14 1 -0.001256398 -0.001035734 0.001024404 15 8 -0.035056877 0.023319229 0.032166514 16 8 0.000260898 0.003357375 0.003281695 17 1 0.001681441 -0.000678657 -0.001874825 18 1 0.000745488 0.000415351 -0.001332356 19 16 -0.023206131 -0.020074138 0.024338770 ------------------------------------------------------------------- Cartesian Forces: Max 0.037208363 RMS 0.011930696 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 = 0.000007641 at pt 19 Maximum DWI gradient std dev = 0.003122048 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.15415 # 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 -3.058567 0.259368 -0.568840 2 6 0 -2.154547 1.196182 -0.110478 3 6 0 -0.937366 0.784375 0.500779 4 6 0 -0.648562 -0.594796 0.633417 5 6 0 -1.602130 -1.544447 0.158307 6 6 0 -2.775169 -1.123645 -0.431338 7 1 0 0.760826 1.609619 1.635894 8 1 0 -3.989007 0.565212 -1.042104 9 1 0 -2.357151 2.260919 -0.222766 10 6 0 0.159887 1.717044 0.729619 11 6 0 0.681994 -1.003466 1.014287 12 1 0 -1.381991 -2.605463 0.260906 13 1 0 -3.499179 -1.848604 -0.803659 14 1 0 1.142879 -0.515270 1.873273 15 8 0 1.293775 1.248521 -0.425176 16 8 0 3.205657 -0.636684 -0.139600 17 1 0 0.010835 2.758260 0.435934 18 1 0 0.884443 -2.070353 1.064750 19 16 0 1.893521 -0.194832 -0.541184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380206 0.000000 3 C 2.432943 1.422937 0.000000 4 C 2.825445 2.455397 1.415314 0.000000 5 C 2.429753 2.808640 2.445938 1.427185 0.000000 6 C 1.418430 2.422750 2.808363 2.436358 1.378687 7 H 4.612135 3.423469 2.203036 2.801924 4.208914 8 H 1.087768 2.152044 3.426520 3.912999 3.404237 9 H 2.148943 1.089643 2.172439 3.436195 3.898215 10 C 3.764208 2.516678 1.458150 2.451010 3.750790 11 C 4.253567 3.761584 2.466251 1.443070 2.498516 12 H 3.421497 3.897085 3.427278 2.172432 1.088459 13 H 2.166293 3.399891 3.898336 3.429758 2.148647 14 H 4.920988 4.211574 2.810736 2.180098 3.396378 15 O 4.465641 3.463048 2.459840 2.879429 4.065389 16 O 6.342528 5.664983 4.426526 3.931197 4.901795 17 H 4.083536 2.725351 2.190779 3.422980 4.603480 18 H 4.862462 4.613769 3.433150 2.171041 2.698381 19 S 4.972951 4.302009 3.171507 2.828753 3.811867 6 7 8 9 10 6 C 0.000000 7 H 4.924168 0.000000 8 H 2.167643 5.551880 0.000000 9 H 3.416652 3.687897 2.491925 0.000000 10 C 4.246397 1.092703 4.656076 2.745600 0.000000 11 C 3.749166 2.687159 5.339264 4.628489 2.784745 12 H 2.148472 4.924344 4.306686 4.986637 4.613149 13 H 1.090128 6.004862 2.474530 4.304631 5.334187 14 H 4.586115 2.171973 6.000260 4.934655 2.693964 15 O 4.709938 2.159267 5.362397 3.794099 1.684864 16 O 6.007705 3.765031 7.349983 6.272787 3.946174 17 H 4.856250 1.822571 4.795081 2.507707 1.092062 18 H 4.065377 3.726081 5.927525 5.561074 3.870615 19 S 4.761452 3.046097 5.952539 4.919382 2.876750 11 12 13 14 15 11 C 0.000000 12 H 2.719192 0.000000 13 H 4.636959 2.487694 0.000000 14 H 1.090233 3.652889 5.521996 0.000000 15 O 2.741857 4.741690 5.719077 2.901137 0.000000 16 O 2.799082 5.008294 6.845769 2.884692 2.700156 17 H 3.864652 5.544378 5.922837 3.750129 2.160268 18 H 1.087096 2.463580 4.770352 1.771660 3.660923 19 S 2.131004 4.145295 5.646687 2.548675 1.567297 16 17 18 19 16 O 0.000000 17 H 4.697209 0.000000 18 H 2.982264 4.947131 0.000000 19 S 1.441597 3.635934 2.667366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1127623 0.7096612 0.6008230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7437891707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346237465789E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-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=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-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=6.27D-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=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.25D-08 Max=5.38D-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=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469364 -0.003442005 0.001711284 2 6 0.004500145 -0.000010381 0.004317694 3 6 -0.000300119 -0.004346193 -0.008320180 4 6 -0.002308240 -0.000416993 -0.008046328 5 6 0.002534588 0.001633049 0.003754758 6 6 -0.002574388 0.003080458 0.000408759 7 1 -0.001535049 0.000718268 0.000778896 8 1 0.000149948 0.000217143 0.000063951 9 1 0.000268597 -0.000072629 0.000134932 10 6 0.037534513 -0.012149288 -0.032034780 11 6 0.021085593 0.009117485 -0.022981223 12 1 -0.000001575 0.000078202 0.000053992 13 1 0.000155386 -0.000057895 -0.000013560 14 1 -0.001201961 -0.001042414 0.000845618 15 8 -0.035285250 0.024496553 0.033043256 16 8 0.000037762 0.003951469 0.003516189 17 1 0.001623997 -0.000659567 -0.001802739 18 1 0.000860949 0.000436034 -0.001496305 19 16 -0.025075532 -0.021531294 0.026065785 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534513 RMS 0.012314267 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 = 0.000007781 at pt 29 Maximum DWI gradient std dev = 0.002782428 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.42345 # 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 -3.058786 0.257728 -0.567925 2 6 0 -2.152352 1.196202 -0.108335 3 6 0 -0.937289 0.782379 0.496533 4 6 0 -0.649460 -0.595119 0.629318 5 6 0 -1.600909 -1.543704 0.160151 6 6 0 -2.776432 -1.122173 -0.431073 7 1 0 0.752401 1.613809 1.640373 8 1 0 -3.988118 0.566515 -1.041677 9 1 0 -2.355615 2.260546 -0.221910 10 6 0 0.178160 1.711043 0.713797 11 6 0 0.692338 -0.998993 1.002794 12 1 0 -1.382097 -2.605092 0.261271 13 1 0 -3.498308 -1.848957 -0.803688 14 1 0 1.136283 -0.521164 1.877956 15 8 0 1.280919 1.257655 -0.412987 16 8 0 3.205611 -0.635101 -0.138264 17 1 0 0.020056 2.754455 0.425678 18 1 0 0.889798 -2.067783 1.055548 19 16 0 1.888730 -0.198911 -0.536232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383322 0.000000 3 C 2.430860 1.418976 0.000000 4 C 2.822338 2.451866 1.413500 0.000000 5 C 2.429127 2.807714 2.442173 1.423090 0.000000 6 C 1.415125 2.422498 2.805391 2.434384 1.381698 7 H 4.608761 3.416133 2.203338 2.804784 4.207020 8 H 1.087865 2.153525 3.423485 3.910020 3.405317 9 H 2.150687 1.089516 2.170896 3.433713 3.897162 10 C 3.772632 2.524331 1.467598 2.451627 3.750332 11 C 4.256458 3.761083 2.466835 1.450179 2.503146 12 H 3.419735 3.896118 3.424640 2.170761 1.088415 13 H 2.164922 3.401192 3.895295 3.426595 2.149951 14 H 4.918090 4.208303 2.811984 2.180239 3.389493 15 O 4.456107 3.447309 2.444087 2.871504 4.059684 16 O 6.342272 5.662361 4.424459 3.930948 4.900739 17 H 4.086583 2.726294 2.193311 3.421896 4.601326 18 H 4.861582 4.611171 3.431351 2.172493 2.698151 19 S 4.968645 4.296484 3.164794 2.820975 3.804077 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.166261 5.546417 0.000000 9 H 3.415205 3.680507 2.491350 0.000000 10 C 4.250582 1.094418 4.663636 2.756359 0.000000 11 C 3.755465 2.690139 5.342036 4.627582 2.773481 12 H 2.150013 4.925153 4.306752 4.985542 4.611746 13 H 1.090029 6.002726 2.476097 4.304908 5.337863 14 H 4.582812 2.182183 5.997232 4.933630 2.693699 15 O 4.703828 2.149992 5.351231 3.777126 1.640513 16 O 6.008978 3.773511 7.349134 6.270487 3.923756 17 H 4.856193 1.820133 4.796423 2.511400 1.093946 18 H 4.067612 3.730284 5.927221 5.558690 3.860408 19 S 4.756807 3.052017 5.947999 4.915505 2.852464 11 12 13 14 15 11 C 0.000000 12 H 2.726296 0.000000 13 H 4.641911 2.486811 0.000000 14 H 1.091474 3.646733 5.516673 0.000000 15 O 2.728245 4.739946 5.713554 2.904055 0.000000 16 O 2.784056 5.008748 6.845347 2.891408 2.713381 17 H 3.856604 5.542364 5.922975 3.752966 2.129212 18 H 1.088157 2.465986 4.770757 1.768936 3.656242 19 S 2.107151 4.138119 5.640423 2.549182 1.583100 16 17 18 19 16 O 0.000000 17 H 4.685603 0.000000 18 H 2.973340 4.940361 0.000000 19 S 1.443197 3.624856 2.650342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1225278 0.7116308 0.6015769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0026533627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410634807031E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.36D-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=5.65D-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=7.57D-05 Max=7.81D-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=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-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 -0.000403080 -0.003079370 0.001987166 2 6 0.004268484 0.000081256 0.004271010 3 6 0.000777473 -0.003490652 -0.008751826 4 6 -0.001088909 -0.000997180 -0.008422528 5 6 0.002319352 0.001324547 0.003634260 6 6 -0.002482104 0.002781962 0.000688342 7 1 -0.001434693 0.000709930 0.000503291 8 1 0.000153482 0.000223928 0.000083465 9 1 0.000256203 -0.000058556 0.000158571 10 6 0.035651586 -0.011968286 -0.031127902 11 6 0.020473895 0.008964215 -0.023211530 12 1 -0.000033894 0.000052142 0.000071758 13 1 0.000142109 -0.000058818 0.000006973 14 1 -0.001074369 -0.001005892 0.000605328 15 8 -0.033281489 0.024318041 0.032026811 16 8 -0.000320557 0.004593112 0.003657989 17 1 0.001475921 -0.000597594 -0.001651086 18 1 0.000955368 0.000437119 -0.001620935 19 16 -0.026354777 -0.022229904 0.027090844 ------------------------------------------------------------------- Cartesian Forces: Max 0.035651586 RMS 0.012114470 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= -0.0011073069 Current lowest Hessian eigenvalue = 0.0002117798 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007741 at pt 29 Maximum DWI gradient std dev = 0.002571983 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.69275 # 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 -3.058970 0.256241 -0.566820 2 6 0 -2.150202 1.196265 -0.106156 3 6 0 -0.936628 0.780729 0.491906 4 6 0 -0.649726 -0.595726 0.624851 5 6 0 -1.599761 -1.543104 0.161984 6 6 0 -2.777678 -1.120814 -0.430632 7 1 0 0.744337 1.618050 1.643312 8 1 0 -3.987192 0.567903 -1.041076 9 1 0 -2.354104 2.260245 -0.220842 10 6 0 0.195836 1.705057 0.698124 11 6 0 0.702711 -0.994466 0.990764 12 1 0 -1.382411 -2.604872 0.261793 13 1 0 -3.497509 -1.849313 -0.803554 14 1 0 1.130304 -0.527044 1.881268 15 8 0 1.268615 1.266931 -0.400945 16 8 0 3.205401 -0.633179 -0.136816 17 1 0 0.028572 2.750948 0.416068 18 1 0 0.895918 -2.065137 1.045248 19 16 0 1.883503 -0.203269 -0.530899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386260 0.000000 3 C 2.429058 1.415313 0.000000 4 C 2.819643 2.448884 1.412308 0.000000 5 C 2.428597 2.806959 2.439014 1.419274 0.000000 6 C 1.412074 2.422368 2.802929 2.432683 1.384561 7 H 4.604818 3.408357 2.202836 2.807397 4.204999 8 H 1.087956 2.154866 3.420712 3.907432 3.406395 9 H 2.152341 1.089396 2.169382 3.431716 3.896287 10 C 3.780597 2.531724 1.476273 2.452334 3.749955 11 C 4.259176 3.760538 2.467308 1.456699 2.507839 12 H 3.418101 3.895321 3.422567 2.169172 1.088373 13 H 2.163727 3.402520 3.892743 3.423696 2.151157 14 H 4.914945 4.204922 2.812971 2.179864 3.382540 15 O 4.447134 3.432230 2.428307 2.863875 4.054721 16 O 6.341791 5.659531 4.421632 3.929827 4.899677 17 H 4.089321 2.727052 2.195251 3.421097 4.599447 18 H 4.860936 4.608831 3.429776 2.173687 2.698350 19 S 4.963918 4.290674 3.157138 2.811944 3.795837 6 7 8 9 10 6 C 0.000000 7 H 4.920083 0.000000 8 H 2.165025 5.540408 0.000000 9 H 3.413941 3.672577 2.490739 0.000000 10 C 4.254577 1.096268 4.670723 2.766754 0.000000 11 C 3.761574 2.693100 5.344582 4.626581 2.762242 12 H 2.151430 4.925923 4.306838 4.984626 4.610502 13 H 1.089925 6.000251 2.477728 4.305275 5.341290 14 H 4.579277 2.192491 5.993978 4.932438 2.693572 15 O 4.698372 2.139424 5.340591 3.760745 1.597111 16 O 6.010105 3.780704 7.348039 6.267939 3.901532 17 H 4.856180 1.817116 4.797428 2.514674 1.096094 18 H 4.070047 3.734504 5.927091 5.556488 3.850321 19 S 4.751690 3.056484 5.943067 4.911451 2.828503 11 12 13 14 15 11 C 0.000000 12 H 2.733595 0.000000 13 H 4.646740 2.485855 0.000000 14 H 1.092848 3.640578 5.511200 0.000000 15 O 2.714961 4.738989 5.708679 2.906195 0.000000 16 O 2.768650 5.009439 6.844891 2.896542 2.726045 17 H 3.848749 5.540712 5.923101 3.755777 2.099411 18 H 1.089328 2.468987 4.771462 1.766239 3.651445 19 S 2.082239 4.130648 5.633746 2.547683 1.598895 16 17 18 19 16 O 0.000000 17 H 4.674424 0.000000 18 H 2.963358 4.933846 0.000000 19 S 1.444831 3.614543 2.631752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1324160 0.7136924 0.6023434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2743004416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000035 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471875888143E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-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=7.27D-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=5.77D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-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 -0.000301709 -0.002559533 0.002258910 2 6 0.003917144 0.000148302 0.004045461 3 6 0.001860729 -0.002709660 -0.008956166 4 6 0.000228518 -0.001396439 -0.008670354 5 6 0.002030764 0.000948017 0.003360086 6 6 -0.002270724 0.002374384 0.001020923 7 1 -0.001266251 0.000661327 0.000243071 8 1 0.000147897 0.000222189 0.000113467 9 1 0.000234378 -0.000042872 0.000188719 10 6 0.031646214 -0.010851698 -0.028311588 11 6 0.019196505 0.008431957 -0.022776525 12 1 -0.000066514 0.000023645 0.000098154 13 1 0.000117304 -0.000053732 0.000039346 14 1 -0.000895516 -0.000940314 0.000339635 15 8 -0.029067567 0.022830271 0.029053813 16 8 -0.000783304 0.005259859 0.003734240 17 1 0.001245310 -0.000492776 -0.001431330 18 1 0.001015437 0.000415369 -0.001693248 19 16 -0.026988614 -0.022268296 0.027343386 ------------------------------------------------------------------- Cartesian Forces: Max 0.031646214 RMS 0.011359687 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 = 0.000007642 at pt 29 Maximum DWI gradient std dev = 0.002597515 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96201 # 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 -3.059108 0.254924 -0.565439 2 6 0 -2.148051 1.196363 -0.103919 3 6 0 -0.935293 0.779319 0.486724 4 6 0 -0.649252 -0.596580 0.619783 5 6 0 -1.598667 -1.542667 0.163818 6 6 0 -2.778909 -1.119566 -0.429937 7 1 0 0.736663 1.622321 1.644885 8 1 0 -3.986240 0.569400 -1.040163 9 1 0 -2.352605 2.260019 -0.219425 10 6 0 0.212565 1.699337 0.682903 11 6 0 0.713309 -0.989858 0.977858 12 1 0 -1.382972 -2.604825 0.262584 13 1 0 -3.496832 -1.849649 -0.803132 14 1 0 1.125015 -0.533056 1.883105 15 8 0 1.257245 1.276313 -0.389282 16 8 0 3.204952 -0.630755 -0.135185 17 1 0 0.036185 2.747893 0.407134 18 1 0 0.902965 -2.062431 1.033527 19 16 0 1.877642 -0.208049 -0.525020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389004 0.000000 3 C 2.427474 1.411937 0.000000 4 C 2.817307 2.446382 1.411602 0.000000 5 C 2.428176 2.806383 2.436381 1.415759 0.000000 6 C 1.409289 2.422353 2.800884 2.431227 1.387274 7 H 4.600347 3.400196 2.201688 2.809826 4.202913 8 H 1.088040 2.156056 3.418147 3.905179 3.407477 9 H 2.153898 1.089288 2.167923 3.430136 3.895602 10 C 3.787946 2.538618 1.484082 2.453151 3.749747 11 C 4.261734 3.759945 2.467608 1.462689 2.512666 12 H 3.416609 3.894701 3.420977 2.167714 1.088329 13 H 2.162713 3.403865 3.890589 3.421050 2.152269 14 H 4.911534 4.201441 2.813729 2.179000 3.375456 15 O 4.439051 3.418167 2.412802 2.856689 4.050778 16 O 6.340977 5.656322 4.417771 3.927599 4.898545 17 H 4.091654 2.727510 2.196677 3.420606 4.597918 18 H 4.860541 4.606758 3.428371 2.174692 2.699021 19 S 4.958576 4.284379 3.148194 2.801200 3.786876 6 7 8 9 10 6 C 0.000000 7 H 4.917528 0.000000 8 H 2.163939 5.533891 0.000000 9 H 3.412864 3.664136 2.490094 0.000000 10 C 4.258350 1.098190 4.677145 2.776447 0.000000 11 C 3.767532 2.696100 5.346911 4.625475 2.751275 12 H 2.152724 4.926701 4.306955 4.983896 4.609579 13 H 1.089821 5.997487 2.479415 4.305733 5.344458 14 H 4.575454 2.203001 5.990478 4.931099 2.693813 15 O 4.693872 2.128042 5.330808 3.745337 1.555598 16 O 6.011023 3.786482 7.346605 6.264990 3.879816 17 H 4.856200 1.813728 4.797959 2.517323 1.098466 18 H 4.072704 3.738825 5.927146 5.554476 3.840637 19 S 4.745879 3.059506 5.937585 4.907111 2.805295 11 12 13 14 15 11 C 0.000000 12 H 2.741191 0.000000 13 H 4.651500 2.484843 0.000000 14 H 1.094368 3.634325 5.505521 0.000000 15 O 2.701939 4.739083 5.704749 2.907756 0.000000 16 O 2.752472 5.010411 6.844397 2.899858 2.737706 17 H 3.841225 5.539539 5.923204 3.758812 2.071428 18 H 1.090633 2.472662 4.772506 1.763541 3.646521 19 S 2.055612 4.122676 5.626470 2.543844 1.614512 16 17 18 19 16 O 0.000000 17 H 4.663738 0.000000 18 H 2.952072 4.927768 0.000000 19 S 1.446514 3.605201 2.611091 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1424942 0.7158838 0.6031342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5591453674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000043 -0.000013 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527067090105E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=8.53D-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=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.68D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-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 -0.000177698 -0.001945076 0.002513427 2 6 0.003478119 0.000180757 0.003659032 3 6 0.002800905 -0.002084539 -0.008922113 4 6 0.001513993 -0.001596576 -0.008819543 5 6 0.001715722 0.000541692 0.002952637 6 6 -0.001963435 0.001905806 0.001394955 7 1 -0.001055280 0.000582045 0.000042863 8 1 0.000131945 0.000211192 0.000154520 9 1 0.000204159 -0.000027184 0.000225386 10 6 0.025730608 -0.008755939 -0.023651266 11 6 0.017344742 0.007520387 -0.021662722 12 1 -0.000095421 -0.000004446 0.000132508 13 1 0.000081291 -0.000042404 0.000085397 14 1 -0.000687480 -0.000859373 0.000079502 15 8 -0.022804028 0.020154426 0.024206063 16 8 -0.001310603 0.005925424 0.003775397 17 1 0.000946566 -0.000350431 -0.001156170 18 1 0.001027233 0.000366827 -0.001700596 19 16 -0.026881337 -0.021722587 0.026690723 ------------------------------------------------------------------- Cartesian Forces: Max 0.026881337 RMS 0.010118321 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 = 0.000007341 at pt 29 Maximum DWI gradient std dev = 0.002959525 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 3.23119 # 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 -3.059183 0.253809 -0.563649 2 6 0 -2.145846 1.196487 -0.101601 3 6 0 -0.933154 0.778035 0.480733 4 6 0 -0.647854 -0.597663 0.613740 5 6 0 -1.597591 -1.542430 0.165656 6 6 0 -2.780123 -1.118425 -0.428851 7 1 0 0.729363 1.626641 1.645367 8 1 0 -3.985300 0.571034 -1.038705 9 1 0 -2.351116 2.259873 -0.217433 10 6 0 0.227726 1.694325 0.668681 11 6 0 0.724349 -0.985185 0.963653 12 1 0 -1.383838 -2.604988 0.263822 13 1 0 -3.496373 -1.849927 -0.802192 14 1 0 1.120515 -0.539460 1.883287 15 8 0 1.247487 1.285746 -0.378420 16 8 0 3.204146 -0.627562 -0.133242 17 1 0 0.042534 2.745546 0.399022 18 1 0 0.911115 -2.059741 1.019956 19 16 0 1.870868 -0.213473 -0.518395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391515 0.000000 3 C 2.426015 1.408842 0.000000 4 C 2.815272 2.444313 1.411252 0.000000 5 C 2.427882 2.806007 2.434195 1.412574 0.000000 6 C 1.406794 2.422440 2.799142 2.429971 1.389820 7 H 4.595378 3.391718 2.200106 2.812207 4.200865 8 H 1.088119 2.157069 3.415719 3.903200 3.408573 9 H 2.155346 1.089194 2.166540 3.428915 3.895133 10 C 3.794403 2.544606 1.490823 2.454153 3.749853 11 C 4.264138 3.759319 2.467685 1.468180 2.517683 12 H 3.415291 3.894278 3.419796 2.166441 1.088281 13 H 2.161884 3.405200 3.888724 3.418638 2.153290 14 H 4.907815 4.197905 2.814339 2.177675 3.368131 15 O 4.432450 3.405775 2.398147 2.850251 4.048342 16 O 6.339666 5.652484 4.412473 3.923873 4.897245 17 H 4.093426 2.727492 2.197667 3.420494 4.596869 18 H 4.860410 4.604989 3.427107 2.175562 2.700194 19 S 4.952354 4.277347 3.137496 2.788062 3.776806 6 7 8 9 10 6 C 0.000000 7 H 4.914698 0.000000 8 H 2.163017 5.526897 0.000000 9 H 3.411985 3.655181 2.489423 0.000000 10 C 4.261841 1.100061 4.682578 2.784864 0.000000 11 C 3.773346 2.699332 5.349023 4.624267 2.741061 12 H 2.153898 4.927572 4.307121 4.983383 4.609245 13 H 1.089722 5.994490 2.481136 4.306276 5.347345 14 H 4.571231 2.213956 5.986700 4.929656 2.694835 15 O 4.690866 2.116690 5.322485 3.731592 1.517653 16 O 6.011639 3.790704 7.344701 6.261414 3.859187 17 H 4.856236 1.810264 4.797812 2.519018 1.100944 18 H 4.075580 3.743473 5.927389 5.552688 3.831896 19 S 4.739058 3.061195 5.931347 4.902363 2.783659 11 12 13 14 15 11 C 0.000000 12 H 2.749177 0.000000 13 H 4.656230 2.483809 0.000000 14 H 1.096059 3.627790 5.499525 0.000000 15 O 2.689231 4.740691 5.702301 2.909092 0.000000 16 O 2.735045 5.011733 6.843875 2.900978 2.747613 17 H 3.834323 5.539045 5.923271 3.762492 2.046300 18 H 1.092118 2.477063 4.773908 1.760808 3.641550 19 S 2.026453 4.113918 5.618345 2.537198 1.629679 16 17 18 19 16 O 0.000000 17 H 4.653704 0.000000 18 H 2.939217 4.922476 0.000000 19 S 1.448255 3.597256 2.587732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1527682 0.7182518 0.6039594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8546596997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573912237860E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-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=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-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=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050584 -0.001302116 0.002730623 2 6 0.002968879 0.000173056 0.003124188 3 6 0.003473698 -0.001633966 -0.008617496 4 6 0.002643026 -0.001608752 -0.008870920 5 6 0.001418771 0.000142540 0.002422710 6 6 -0.001586098 0.001419266 0.001796203 7 1 -0.000828414 0.000484290 -0.000069192 8 1 0.000103593 0.000189602 0.000206844 9 1 0.000165945 -0.000012852 0.000266749 10 6 0.018437778 -0.005828884 -0.017548100 11 6 0.014944489 0.006202683 -0.019782111 12 1 -0.000116177 -0.000029358 0.000172175 13 1 0.000034231 -0.000025430 0.000147830 14 1 -0.000473641 -0.000775738 -0.000145279 15 8 -0.014991303 0.016558751 0.017911251 16 8 -0.001849197 0.006553725 0.003813557 17 1 0.000606908 -0.000185544 -0.000845523 18 1 0.000974610 0.000286160 -0.001628129 19 16 -0.025876515 -0.020607433 0.024914619 ------------------------------------------------------------------- Cartesian Forces: Max 0.025876515 RMS 0.008541103 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 = 0.000006465 at pt 29 Maximum DWI gradient std dev = 0.003686619 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 3.50017 # 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 -3.059179 0.252947 -0.561247 2 6 0 -2.143550 1.196619 -0.099217 3 6 0 -0.930041 0.776759 0.473627 4 6 0 -0.645251 -0.598963 0.606189 5 6 0 -1.596477 -1.542459 0.167451 6 6 0 -2.781303 -1.117406 -0.427144 7 1 0 0.722415 1.631044 1.645161 8 1 0 -3.984486 0.572797 -1.036289 9 1 0 -2.349680 2.259822 -0.214517 10 6 0 0.240256 1.690748 0.656396 11 6 0 0.735888 -0.980648 0.947843 12 1 0 -1.385067 -2.605419 0.265776 13 1 0 -3.496330 -1.850080 -0.800278 14 1 0 1.116968 -0.546651 1.881585 15 8 0 1.240503 1.295082 -0.369066 16 8 0 3.202813 -0.623188 -0.130775 17 1 0 0.047010 2.744304 0.392071 18 1 0 0.920368 -2.057338 1.004171 19 16 0 1.862877 -0.219807 -0.510886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393688 0.000000 3 C 2.424577 1.406071 0.000000 4 C 2.813486 2.442665 1.411131 0.000000 5 C 2.427752 2.805878 2.432417 1.409789 0.000000 6 C 1.404658 2.422597 2.797574 2.428843 1.392131 7 H 4.589972 3.383095 2.198387 2.814766 4.199048 8 H 1.088192 2.157848 3.413368 3.901442 3.409676 9 H 2.156655 1.089121 2.165269 3.428015 3.894940 10 C 3.799500 2.549048 1.496120 2.455488 3.750504 11 C 4.266338 3.758721 2.467525 1.473077 2.522809 12 H 3.414216 3.894099 3.418973 2.165426 1.088230 13 H 2.161240 3.406447 3.887025 3.416445 2.154199 14 H 4.903774 4.194466 2.814962 2.175957 3.360457 15 O 4.428346 3.396222 2.385382 2.845101 4.048203 16 O 6.337623 5.647679 4.405183 3.918073 4.895628 17 H 4.094397 2.726764 2.198297 3.420893 4.596503 18 H 4.860529 4.603617 3.426018 2.176330 2.701797 19 S 4.944964 4.269331 3.124549 2.771701 3.765193 6 7 8 9 10 6 C 0.000000 7 H 4.911666 0.000000 8 H 2.162289 5.519509 0.000000 9 H 3.411331 3.645755 2.488766 0.000000 10 C 4.264928 1.101679 4.686518 2.791076 0.000000 11 C 3.778879 2.703215 5.350879 4.623035 2.732572 12 H 2.154947 4.928671 4.307367 4.983144 4.609914 13 H 1.089635 5.991344 2.482807 4.306881 5.349901 14 H 4.566455 2.225741 5.982641 4.928244 2.697344 15 O 4.690245 2.106749 5.316709 3.720755 1.486141 16 O 6.011799 3.793136 7.342180 6.256911 3.840661 17 H 4.856261 1.807139 4.796730 2.519284 1.103264 18 H 4.078542 3.748895 5.927789 5.551242 3.825134 19 S 4.730868 3.061837 5.924182 4.897145 2.765080 11 12 13 14 15 11 C 0.000000 12 H 2.757452 0.000000 13 H 4.660848 2.482829 0.000000 14 H 1.097930 3.620710 5.493072 0.000000 15 O 2.677281 4.744528 5.702243 2.910786 0.000000 16 O 2.716047 5.013494 6.843392 2.899344 2.754488 17 H 3.828668 5.539524 5.923286 3.767472 2.025832 18 H 1.093831 2.482065 4.775585 1.758034 3.636893 19 S 1.994210 4.104081 5.609157 2.527277 1.643884 16 17 18 19 16 O 0.000000 17 H 4.644616 0.000000 18 H 2.924798 4.918657 0.000000 19 S 1.450044 3.591470 2.561297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630310 0.7208323 0.6048171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1508893770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611379970985E-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=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-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=6.55D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-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 0.000045800 -0.000716619 0.002879824 2 6 0.002412387 0.000128758 0.002466392 3 6 0.003788481 -0.001318115 -0.008008064 4 6 0.003454540 -0.001464258 -0.008776077 5 6 0.001185397 -0.000205941 0.001780893 6 6 -0.001182599 0.000960755 0.002195021 7 1 -0.000614411 0.000384714 -0.000092144 8 1 0.000060716 0.000156069 0.000268809 9 1 0.000120681 -0.000001529 0.000306186 10 6 0.010977617 -0.002594644 -0.011082870 11 6 0.012003061 0.004446949 -0.017000703 12 1 -0.000123418 -0.000047880 0.000209601 13 1 -0.000022696 -0.000005370 0.000228398 14 1 -0.000284157 -0.000701156 -0.000299418 15 8 -0.006846889 0.012609149 0.011298510 16 8 -0.002318517 0.007086851 0.003878293 17 1 0.000279339 -0.000029176 -0.000539386 18 1 0.000840971 0.000168661 -0.001460274 19 16 -0.023776303 -0.018857219 0.021747010 ------------------------------------------------------------------- Cartesian Forces: Max 0.023776303 RMS 0.006894582 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 = 0.000004931 at pt 33 Maximum DWI gradient std dev = 0.004419908 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 = 0.26853 NET REACTION COORDINATE UP TO THIS POINT = 3.76869 # 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 -3.059110 0.252394 -0.558022 2 6 0 -2.141193 1.196732 -0.096895 3 6 0 -0.925861 0.775428 0.465252 4 6 0 -0.641240 -0.600430 0.596644 5 6 0 -1.595245 -1.542835 0.169016 6 6 0 -2.782413 -1.116554 -0.424519 7 1 0 0.715848 1.635558 1.644756 8 1 0 -3.984085 0.574567 -1.032303 9 1 0 -2.348440 2.259876 -0.210313 10 6 0 0.248971 1.689446 0.647096 11 6 0 0.747358 -0.976925 0.930916 12 1 0 -1.386638 -2.606168 0.268701 13 1 0 -3.497065 -1.850023 -0.796631 14 1 0 1.114475 -0.555103 1.878043 15 8 0 1.237717 1.304039 -0.361973 16 8 0 3.200768 -0.617141 -0.127503 17 1 0 0.048984 2.744574 0.386696 18 1 0 0.930013 -2.055913 0.986562 19 16 0 1.853628 -0.227150 -0.502773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395343 0.000000 3 C 2.423098 1.403759 0.000000 4 C 2.811878 2.441443 1.411119 0.000000 5 C 2.427825 2.806064 2.431085 1.407523 0.000000 6 C 1.402998 2.422765 2.796082 2.427711 1.394047 7 H 4.584286 3.374700 2.196875 2.817777 4.197754 8 H 1.088264 2.158316 3.411122 3.899834 3.410736 9 H 2.157762 1.089078 2.164187 3.427399 3.895101 10 C 3.802739 2.551309 1.499576 2.457346 3.751978 11 C 4.268179 3.758312 2.467235 1.477054 2.527555 12 H 3.413504 3.894235 3.418500 2.164752 1.088178 13 H 2.160763 3.407452 3.885412 3.414445 2.154938 14 H 4.899517 4.191501 2.815895 2.174068 3.352457 15 O 4.427992 3.390990 2.375879 2.841906 4.051212 16 O 6.334627 5.641597 4.395415 3.909692 4.893523 17 H 4.094350 2.725170 2.198643 3.421920 4.597037 18 H 4.860773 4.602813 3.425278 2.176994 2.703434 19 S 4.936395 4.260372 3.109308 2.751803 3.751939 6 7 8 9 10 6 C 0.000000 7 H 4.908548 0.000000 8 H 2.161784 5.511961 0.000000 9 H 3.410938 3.636058 2.488226 0.000000 10 C 4.267468 1.102816 4.688508 2.794117 0.000000 11 C 3.783646 2.708437 5.352374 4.622040 2.727357 12 H 2.155851 4.930133 4.307717 4.983263 4.612017 13 H 1.089573 5.988178 2.484223 4.307479 5.352100 14 H 4.561003 2.238822 5.978427 4.927182 2.702282 15 O 4.693040 2.099813 5.314950 3.714452 1.464369 16 O 6.011330 3.793466 7.339002 6.251224 3.825369 17 H 4.856253 1.804810 4.794595 2.517736 1.105033 18 H 4.081133 3.755801 5.928204 5.550388 3.821880 19 S 4.721232 3.062043 5.916253 4.891647 2.751447 11 12 13 14 15 11 C 0.000000 12 H 2.765303 0.000000 13 H 4.664958 2.482054 0.000000 14 H 1.099890 3.612812 5.486073 0.000000 15 O 2.667360 4.751285 5.705716 2.913636 0.000000 16 O 2.696093 5.015725 6.843149 2.894595 2.756715 17 H 3.825370 5.541243 5.923263 3.774554 2.012146 18 H 1.095753 2.486961 4.777152 1.755333 3.633525 19 S 1.959964 4.093192 5.599105 2.514396 1.656415 16 17 18 19 16 O 0.000000 17 H 4.636731 0.000000 18 H 2.909902 4.917390 0.000000 19 S 1.451795 3.588738 2.532895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1726307 0.7235872 0.6056725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4256971446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640287700340E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-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=8.24D-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=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-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 0.000064374 -0.000296000 0.002930480 2 6 0.001873629 0.000068057 0.001762537 3 6 0.003731357 -0.001052923 -0.007132607 4 6 0.003744562 -0.001220153 -0.008417047 5 6 0.001044689 -0.000452943 0.001066078 6 6 -0.000839032 0.000580761 0.002526788 7 1 -0.000442740 0.000303663 -0.000064024 8 1 0.000005157 0.000112611 0.000333669 9 1 0.000073476 0.000004385 0.000328491 10 6 0.005219552 0.000006571 -0.005999709 11 6 0.008669580 0.002331086 -0.013343002 12 1 -0.000112393 -0.000056566 0.000228481 13 1 -0.000084097 0.000011983 0.000321061 14 1 -0.000156833 -0.000643206 -0.000345797 15 8 -0.000326513 0.009162304 0.006180437 16 8 -0.002608081 0.007444854 0.003974341 17 1 0.000042241 0.000077389 -0.000304880 18 1 0.000625824 0.000021846 -0.001198616 19 16 -0.020524749 -0.016403722 0.017153319 ------------------------------------------------------------------- Cartesian Forces: Max 0.020524749 RMS 0.005440829 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 = 0.000003003 at pt 33 Maximum DWI gradient std dev = 0.004155868 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 = 0.26812 NET REACTION COORDINATE UP TO THIS POINT = 4.03681 # 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 -3.059074 0.252120 -0.553841 2 6 0 -2.138844 1.196800 -0.094859 3 6 0 -0.920731 0.774094 0.455752 4 6 0 -0.636057 -0.601960 0.585088 5 6 0 -1.593813 -1.543595 0.170009 6 6 0 -2.783475 -1.115922 -0.420745 7 1 0 0.709614 1.640278 1.644426 8 1 0 -3.984547 0.576095 -1.026083 9 1 0 -2.347585 2.260006 -0.204781 10 6 0 0.253954 1.690572 0.640700 11 6 0 0.757410 -0.975201 0.914596 12 1 0 -1.388335 -2.607220 0.272499 13 1 0 -3.499035 -1.849727 -0.790362 14 1 0 1.112622 -0.565257 1.873528 15 8 0 1.239649 1.312464 -0.356963 16 8 0 3.197957 -0.609045 -0.123162 17 1 0 0.048645 2.746324 0.382663 18 1 0 0.938351 -2.056541 0.968755 19 16 0 1.843626 -0.235178 -0.494992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396391 0.000000 3 C 2.421620 1.402017 0.000000 4 C 2.810270 2.440539 1.411131 0.000000 5 C 2.428073 2.806596 2.430302 1.405797 0.000000 6 C 1.401858 2.422898 2.794677 2.426368 1.395418 7 H 4.578468 3.366823 2.195734 2.821464 4.197229 8 H 1.088335 2.158488 3.409106 3.898214 3.411646 9 H 2.158626 1.089065 2.163366 3.426962 3.895641 10 C 3.804237 2.551536 1.501340 2.459860 3.754414 11 C 4.269446 3.758308 2.467129 1.479742 2.530955 12 H 3.413214 3.894712 3.418408 2.164417 1.088128 13 H 2.160386 3.408104 3.883926 3.412539 2.155434 14 H 4.895229 4.189442 2.817530 2.172396 3.344236 15 O 4.431942 3.390618 2.370146 2.840907 4.057497 16 O 6.330681 5.634121 4.383128 3.898889 4.890848 17 H 4.093410 2.722895 2.198801 3.423565 4.598510 18 H 4.860825 4.602677 3.425179 2.177560 2.704249 19 S 4.927208 4.250968 3.092606 2.729456 3.737669 6 7 8 9 10 6 C 0.000000 7 H 4.905430 0.000000 8 H 2.161465 5.504476 0.000000 9 H 3.410796 3.626306 2.487918 0.000000 10 C 4.269548 1.103459 4.688828 2.794118 0.000000 11 C 3.786926 2.715818 5.353402 4.621749 2.726688 12 H 2.156612 4.932019 4.308147 4.983758 4.615593 13 H 1.089547 5.985069 2.485136 4.307974 5.354117 14 H 4.554832 2.253728 5.974241 4.926917 2.710340 15 O 4.699644 2.096177 5.318100 3.713387 1.452547 16 O 6.010242 3.791527 7.335406 6.244289 3.812988 17 H 4.856265 1.803404 4.791774 2.514660 1.106051 18 H 4.082581 3.765013 5.928329 5.550418 3.823202 19 S 4.710763 3.062748 5.908284 4.886349 2.743239 11 12 13 14 15 11 C 0.000000 12 H 2.771281 0.000000 13 H 4.667869 2.481637 0.000000 14 H 1.101716 3.603844 5.478462 0.000000 15 O 2.661357 4.760929 5.713353 2.918400 0.000000 16 O 2.677177 5.018299 6.843547 2.887439 2.753512 17 H 3.825578 5.544139 5.923318 3.784349 2.005366 18 H 1.097711 2.490279 4.777830 1.752972 3.632974 19 S 1.927287 4.081813 5.589099 2.500640 1.667043 16 17 18 19 16 O 0.000000 17 H 4.629528 0.000000 18 H 2.897127 4.919613 0.000000 19 S 1.453357 3.589093 2.505881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1807127 0.7263802 0.6064596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6558053881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662561807767E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-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=8.02D-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=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-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=7.18D-09 Max=6.72D-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 -0.000022072 -0.000094220 0.002889691 2 6 0.001445096 0.000018707 0.001125679 3 6 0.003405933 -0.000779697 -0.006157155 4 6 0.003419392 -0.000959160 -0.007653482 5 6 0.000953752 -0.000573975 0.000359979 6 6 -0.000662408 0.000303145 0.002707359 7 1 -0.000328166 0.000250799 -0.000039980 8 1 -0.000052614 0.000068669 0.000390276 9 1 0.000035573 0.000003338 0.000315243 10 6 0.002209236 0.001305729 -0.003293164 11 6 0.005377257 0.000191241 -0.009299786 12 1 -0.000084605 -0.000054840 0.000209275 13 1 -0.000139697 0.000020984 0.000405162 14 1 -0.000112032 -0.000597855 -0.000285910 15 8 0.003377447 0.006713495 0.003574779 16 8 -0.002639821 0.007572865 0.004045002 17 1 -0.000059106 0.000117804 -0.000192009 18 1 0.000369542 -0.000121012 -0.000887814 19 16 -0.016492708 -0.013386016 0.011786856 ------------------------------------------------------------------- Cartesian Forces: Max 0.016492708 RMS 0.004224608 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003462516 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 = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.30504 # 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 -3.059279 0.251976 -0.548584 2 6 0 -2.136478 1.196819 -0.093302 3 6 0 -0.914856 0.772870 0.445282 4 6 0 -0.630421 -0.603496 0.572055 5 6 0 -1.592187 -1.544707 0.170064 6 6 0 -2.784727 -1.115535 -0.415739 7 1 0 0.703451 1.645409 1.644038 8 1 0 -3.986327 0.577217 -1.017020 9 1 0 -2.347121 2.260136 -0.198444 10 6 0 0.256867 1.693296 0.635717 11 6 0 0.764715 -0.976550 0.900800 12 1 0 -1.389823 -2.608500 0.276457 13 1 0 -3.502681 -1.849275 -0.780825 14 1 0 1.110388 -0.577462 1.869429 15 8 0 1.245604 1.320483 -0.352747 16 8 0 3.194494 -0.598614 -0.117549 17 1 0 0.047248 2.748963 0.378685 18 1 0 0.943599 -2.060104 0.952591 19 16 0 1.833618 -0.243331 -0.488630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396986 0.000000 3 C 2.420258 1.400773 0.000000 4 C 2.808383 2.439680 1.411155 0.000000 5 C 2.428351 2.807415 2.430162 1.404446 0.000000 6 C 1.401111 2.423050 2.793537 2.424655 1.396247 7 H 4.572459 3.359283 2.194825 2.825940 4.197546 8 H 1.088408 2.158496 3.407425 3.896325 3.412278 9 H 2.159275 1.089067 2.162805 3.426531 3.896480 10 C 3.804839 2.550698 1.502127 2.463044 3.757726 11 C 4.270003 3.758816 2.467576 1.481097 2.532146 12 H 3.413225 3.895468 3.418737 2.164281 1.088084 13 H 2.160046 3.408502 3.882760 3.410590 2.155676 14 H 4.890897 4.188380 2.820143 2.171238 3.335763 15 O 4.439828 3.394272 2.367343 2.841905 4.066411 16 O 6.326055 5.625249 4.368582 3.886587 4.887753 17 H 4.092100 2.720401 2.198868 3.425728 4.600747 18 H 4.860275 4.603077 3.425925 2.178086 2.703367 19 S 4.918269 4.241695 3.075543 2.706707 3.723385 6 7 8 9 10 6 C 0.000000 7 H 4.902334 0.000000 8 H 2.161201 5.496934 0.000000 9 H 3.410845 3.616437 2.487826 0.000000 10 C 4.271579 1.103830 4.688483 2.792470 0.000000 11 C 3.788289 2.725955 5.353936 4.622553 2.730615 12 H 2.157276 4.934351 4.308563 4.984533 4.620185 13 H 1.089550 5.982000 2.485471 4.308334 5.356361 14 H 4.547905 2.271025 5.970040 4.927720 2.721559 15 O 4.709747 2.094434 5.326050 3.716777 1.446945 16 O 6.008928 3.787364 7.331836 6.236064 3.801304 17 H 4.856494 1.802651 4.788967 2.510983 1.106543 18 H 4.082273 3.777115 5.927816 5.551414 3.828841 19 S 4.700550 3.064782 5.901209 4.881612 2.738764 11 12 13 14 15 11 C 0.000000 12 H 2.774004 0.000000 13 H 4.669067 2.481621 0.000000 14 H 1.103179 3.593568 5.470079 0.000000 15 O 2.660638 4.772660 5.725105 2.925499 0.000000 16 O 2.661521 5.021040 6.845162 2.879588 2.745255 17 H 3.829728 5.547796 5.923703 3.797063 2.002899 18 H 1.099441 2.490532 4.776881 1.751182 3.636411 19 S 1.900179 4.070621 5.580370 2.489006 1.676228 16 17 18 19 16 O 0.000000 17 H 4.621437 0.000000 18 H 2.889236 4.925439 0.000000 19 S 1.454617 3.591265 2.483932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1869242 0.7290520 0.6071134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8332055150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679870054407E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=8.44D-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=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-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=7.69D-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=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 -0.000196322 -0.000045909 0.002804016 2 6 0.001155100 -0.000014418 0.000605636 3 6 0.002951311 -0.000531086 -0.005237776 4 6 0.002647765 -0.000756235 -0.006463548 5 6 0.000801207 -0.000594827 -0.000246120 6 6 -0.000698429 0.000109360 0.002694204 7 1 -0.000258176 0.000214132 -0.000038574 8 1 -0.000099662 0.000036663 0.000430128 9 1 0.000017496 -0.000002432 0.000260024 10 6 0.001187540 0.001513595 -0.002296885 11 6 0.002662131 -0.001476470 -0.005706386 12 1 -0.000050721 -0.000047587 0.000146593 13 1 -0.000180741 0.000023173 0.000454205 14 1 -0.000123270 -0.000548919 -0.000181505 15 8 0.004894739 0.004982607 0.002728543 16 8 -0.002427228 0.007467239 0.003993591 17 1 -0.000057956 0.000108972 -0.000177882 18 1 0.000139282 -0.000218044 -0.000599318 19 16 -0.012364067 -0.010219815 0.006831054 ------------------------------------------------------------------- Cartesian Forces: Max 0.012364067 RMS 0.003228944 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 = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003491141 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.57332 # 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 -3.060017 0.251838 -0.542144 2 6 0 -2.134033 1.196773 -0.092415 3 6 0 -0.908523 0.771797 0.434048 4 6 0 -0.625266 -0.605081 0.558650 5 6 0 -1.590627 -1.546098 0.168932 6 6 0 -2.786613 -1.115406 -0.409641 7 1 0 0.697170 1.650913 1.643336 8 1 0 -3.989738 0.578024 -1.004769 9 1 0 -2.346735 2.260179 -0.192437 10 6 0 0.259311 1.696489 0.630774 11 6 0 0.768652 -0.981190 0.890512 12 1 0 -1.390866 -2.609942 0.279303 13 1 0 -3.508300 -1.848757 -0.768146 14 1 0 1.106960 -0.591479 1.866634 15 8 0 1.254684 1.327953 -0.348213 16 8 0 3.190683 -0.585791 -0.110679 17 1 0 0.046207 2.751670 0.373355 18 1 0 0.944926 -2.066614 0.939132 19 16 0 1.824359 -0.251008 -0.484347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397357 0.000000 3 C 2.419139 1.399872 0.000000 4 C 2.806077 2.438635 1.411224 0.000000 5 C 2.428437 2.808369 2.430677 1.403323 0.000000 6 C 1.400594 2.423359 2.792950 2.422693 1.396647 7 H 4.566200 3.351832 2.193963 2.831058 4.198662 8 H 1.088486 2.158444 3.406116 3.894058 3.412506 9 H 2.159746 1.089072 2.162457 3.425975 3.897440 10 C 3.805350 2.549669 1.502528 2.466759 3.761640 11 C 4.269843 3.759687 2.468651 1.481417 2.531007 12 H 3.413301 3.896351 3.419467 2.164173 1.088049 13 H 2.159753 3.408882 3.882192 3.408666 2.155734 14 H 4.886419 4.188049 2.823649 2.170625 3.327231 15 O 4.451098 3.400888 2.366581 2.844861 4.077180 16 O 6.321315 5.615199 4.352385 3.874253 4.884802 17 H 4.090956 2.718104 2.198884 3.428263 4.603458 18 H 4.858905 4.603669 3.427383 2.178611 2.700587 19 S 4.910531 4.233030 3.059121 2.685866 3.710278 6 7 8 9 10 6 C 0.000000 7 H 4.899386 0.000000 8 H 2.160878 5.489140 0.000000 9 H 3.411048 3.606470 2.487768 0.000000 10 C 4.273976 1.104119 4.688324 2.790501 0.000000 11 C 3.787918 2.738580 5.354018 4.624380 2.738038 12 H 2.157867 4.937141 4.308840 4.985409 4.625144 13 H 1.089569 5.979039 2.485365 4.308600 5.359164 14 H 4.540467 2.290439 5.965653 4.929476 2.735078 15 O 4.722908 2.093177 5.338297 3.723376 1.443953 16 O 6.008155 3.781140 7.328867 6.226493 3.788336 17 H 4.857183 1.802295 4.786733 2.507560 1.106835 18 H 4.080241 3.791740 5.926530 5.553073 3.837459 19 S 4.691889 3.068370 5.895918 4.877427 2.735985 11 12 13 14 15 11 C 0.000000 12 H 2.773072 0.000000 13 H 4.668633 2.481951 0.000000 14 H 1.104147 3.582310 5.461084 0.000000 15 O 2.665109 4.785365 5.740544 2.934550 0.000000 16 O 2.650463 5.023928 6.848629 2.872577 2.732568 17 H 3.837137 5.551658 5.924649 3.812049 2.002011 18 H 1.100719 2.487268 4.774252 1.750011 3.643664 19 S 1.880936 4.060222 5.574101 2.481470 1.684096 16 17 18 19 16 O 0.000000 17 H 4.610928 0.000000 18 H 2.887622 4.933929 0.000000 19 S 1.455523 3.593543 2.469032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1915863 0.7314016 0.6075628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9588939540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000211 -0.000132 0.000110 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693537886249E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-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=5.99D-05 Max=5.72D-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=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.67D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-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=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420274 -0.000039786 0.002703404 2 6 0.000960996 -0.000048415 0.000189754 3 6 0.002456041 -0.000379616 -0.004416026 4 6 0.001759530 -0.000645596 -0.005061763 5 6 0.000522462 -0.000559329 -0.000669624 6 6 -0.000893062 -0.000012839 0.002518005 7 1 -0.000212106 0.000177579 -0.000048399 8 1 -0.000129429 0.000022703 0.000449718 9 1 0.000020972 -0.000007861 0.000175024 10 6 0.000969102 0.001193158 -0.001984196 11 6 0.000879929 -0.002323568 -0.003249401 12 1 -0.000025883 -0.000041915 0.000059475 13 1 -0.000203552 0.000025079 0.000454723 14 1 -0.000140064 -0.000481557 -0.000098721 15 8 0.005297698 0.003589341 0.002498640 16 8 -0.002038783 0.007139066 0.003769696 17 1 -0.000017747 0.000075218 -0.000199360 18 1 -0.000012867 -0.000249982 -0.000389901 19 16 -0.008772963 -0.007431680 0.003298952 ------------------------------------------------------------------- Cartesian Forces: Max 0.008772963 RMS 0.002496220 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003273149 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 = 0.26830 NET REACTION COORDINATE UP TO THIS POINT = 4.84162 # 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 -3.061582 0.251716 -0.534557 2 6 0 -2.131512 1.196619 -0.092371 3 6 0 -0.902152 0.770745 0.422483 4 6 0 -0.621304 -0.606836 0.546085 5 6 0 -1.589617 -1.547666 0.166668 6 6 0 -2.789576 -1.115482 -0.402795 7 1 0 0.690807 1.656355 1.642173 8 1 0 -3.994836 0.578847 -0.989529 9 1 0 -2.345878 2.260089 -0.188125 10 6 0 0.261985 1.699240 0.625322 11 6 0 0.769680 -0.988142 0.883192 12 1 0 -1.391602 -2.611517 0.279884 13 1 0 -3.515861 -1.848147 -0.753372 14 1 0 1.102426 -0.606262 1.864913 15 8 0 1.266039 1.334405 -0.343048 16 8 0 3.186991 -0.570987 -0.102881 17 1 0 0.046287 2.753726 0.366130 18 1 0 0.942980 -2.075006 0.928168 19 16 0 1.816430 -0.257789 -0.482002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397641 0.000000 3 C 2.418357 1.399203 0.000000 4 C 2.803544 2.437377 1.411341 0.000000 5 C 2.428203 2.809244 2.431682 1.402409 0.000000 6 C 1.400207 2.423886 2.793081 2.420847 1.396772 7 H 4.559779 3.344470 2.193050 2.836384 4.200381 8 H 1.088567 2.158359 3.405187 3.891616 3.412320 9 H 2.160049 1.089078 2.162252 3.425271 3.898308 10 C 3.806145 2.548830 1.502818 2.470721 3.765792 11 C 4.269171 3.760561 2.470012 1.481172 2.528390 12 H 3.413246 3.897171 3.420466 2.164017 1.088029 13 H 2.159554 3.409390 3.882358 3.407038 2.155731 14 H 4.881858 4.188041 2.827558 2.170380 3.319243 15 O 4.465108 3.409571 2.367447 2.849743 4.089122 16 O 6.317266 5.604553 4.335590 3.863360 4.882883 17 H 4.090250 2.716176 2.198847 3.430953 4.606294 18 H 4.856924 4.604077 3.429070 2.179103 2.696668 19 S 4.904830 4.225323 3.044119 2.668584 3.699420 6 7 8 9 10 6 C 0.000000 7 H 4.896737 0.000000 8 H 2.160477 5.481070 0.000000 9 H 3.411368 3.596657 2.487547 0.000000 10 C 4.276880 1.104407 4.688662 2.788762 0.000000 11 C 3.786592 2.752388 5.353798 4.626600 2.747049 12 H 2.158356 4.940343 4.308905 4.986203 4.629936 13 H 1.089583 5.976305 2.485052 4.308824 5.362543 14 H 4.533153 2.310515 5.961074 4.931707 2.749231 15 O 4.738515 2.091805 5.354028 3.731868 1.441864 16 O 6.008808 3.773221 7.327135 6.215698 3.773576 17 H 4.858409 1.802197 4.785247 2.504662 1.107089 18 H 4.077268 3.807420 5.924738 5.554794 3.847129 19 S 4.685851 3.072962 5.893077 4.873487 2.733575 11 12 13 14 15 11 C 0.000000 12 H 2.769561 0.000000 13 H 4.667313 2.482504 0.000000 14 H 1.104685 3.571210 5.452180 0.000000 15 O 2.672875 4.798062 5.758782 2.944155 0.000000 16 O 2.643814 5.027304 6.854378 2.866857 2.716294 17 H 3.846066 5.555249 5.926164 3.827702 2.001300 18 H 1.101512 2.481610 4.770776 1.749320 3.653004 19 S 1.868918 4.051169 5.571015 2.477750 1.690361 16 17 18 19 16 O 0.000000 17 H 4.597576 0.000000 18 H 2.891491 4.943338 0.000000 19 S 1.456113 3.594712 2.460441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1956266 0.7332277 0.6077418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0404260171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000277 -0.000171 0.000133 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704665679955E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-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=5.77D-05 Max=5.86D-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=6.88D-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=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-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 -0.000648658 -0.000008535 0.002579404 2 6 0.000807892 -0.000090300 -0.000129115 3 6 0.001971045 -0.000339913 -0.003685464 4 6 0.001020808 -0.000609742 -0.003791773 5 6 0.000168824 -0.000499715 -0.000875386 6 6 -0.001130012 -0.000057849 0.002266513 7 1 -0.000178096 0.000137896 -0.000059282 8 1 -0.000142994 0.000023174 0.000448797 9 1 0.000036779 -0.000009613 0.000084902 10 6 0.000908947 0.000750862 -0.001824807 11 6 -0.000021011 -0.002430911 -0.001974578 12 1 -0.000019341 -0.000039876 -0.000019226 13 1 -0.000210678 0.000029390 0.000418417 14 1 -0.000137541 -0.000400132 -0.000059514 15 8 0.005154455 0.002448347 0.002321870 16 8 -0.001556081 0.006614778 0.003417434 17 1 0.000018144 0.000037041 -0.000212669 18 1 -0.000081148 -0.000233195 -0.000268895 19 16 -0.005961335 -0.005321706 0.001363373 ------------------------------------------------------------------- Cartesian Forces: Max 0.006614778 RMS 0.001989066 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003178641 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 = 0.26861 NET REACTION COORDINATE UP TO THIS POINT = 5.11024 # 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 -3.064186 0.251736 -0.525957 2 6 0 -2.128984 1.196315 -0.093224 3 6 0 -0.896109 0.769498 0.410957 4 6 0 -0.618703 -0.608895 0.534813 5 6 0 -1.589585 -1.549322 0.163598 6 6 0 -2.793874 -1.115606 -0.395455 7 1 0 0.684405 1.661274 1.640516 8 1 0 -4.001504 0.580060 -0.971818 9 1 0 -2.344124 2.259881 -0.186320 10 6 0 0.264923 1.701094 0.619324 11 6 0 0.768867 -0.996069 0.877402 12 1 0 -1.392548 -2.613233 0.277950 13 1 0 -3.525157 -1.847308 -0.737557 14 1 0 1.097316 -0.620789 1.863436 15 8 0 1.278820 1.339558 -0.337407 16 8 0 3.183880 -0.554802 -0.094510 17 1 0 0.047459 2.754774 0.357286 18 1 0 0.939181 -2.084011 0.918589 19 16 0 1.810102 -0.263620 -0.480915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397888 0.000000 3 C 2.417942 1.398697 0.000000 4 C 2.801126 2.436013 1.411475 0.000000 5 C 2.427704 2.809881 2.432904 1.401718 0.000000 6 C 1.399901 2.424541 2.793820 2.419405 1.396768 7 H 4.553278 3.337244 2.192054 2.841538 4.202409 8 H 1.088648 2.158247 3.404620 3.889331 3.411861 9 H 2.160206 1.089093 2.162111 3.424468 3.898948 10 C 3.807266 2.548199 1.503091 2.474669 3.769892 11 C 4.268340 3.761144 2.471223 1.480751 2.525450 12 H 3.413017 3.897789 3.421551 2.163835 1.088028 13 H 2.159456 3.410000 3.883124 3.405887 2.155763 14 H 4.877356 4.188006 2.831314 2.170277 3.312259 15 O 4.481140 3.419543 2.369669 2.856192 4.101754 16 O 6.314664 5.594009 4.319210 3.854687 4.882792 17 H 4.089946 2.714527 2.198754 3.433593 4.608977 18 H 4.854830 4.604122 3.430524 2.179508 2.692686 19 S 4.901664 4.218781 3.030899 2.655186 3.691382 6 7 8 9 10 6 C 0.000000 7 H 4.894350 0.000000 8 H 2.160058 5.472756 0.000000 9 H 3.411733 3.587150 2.487109 0.000000 10 C 4.280165 1.104710 4.689440 2.787190 0.000000 11 C 3.785178 2.766035 5.353526 4.628544 2.755948 12 H 2.158720 4.943857 4.308792 4.986810 4.634345 13 H 1.089585 5.973758 2.484733 4.309025 5.366282 14 H 4.526454 2.329807 5.956397 4.933889 2.762577 15 O 4.755842 2.090218 5.372257 3.741062 1.440149 16 O 6.011540 3.764131 7.327164 6.204006 3.757517 17 H 4.860003 1.802255 4.784349 2.502018 1.107338 18 H 4.074336 3.822728 5.922946 5.556105 3.856319 19 S 4.682924 3.077805 5.893009 4.869542 2.730971 11 12 13 14 15 11 C 0.000000 12 H 2.765190 0.000000 13 H 4.665977 2.483126 0.000000 14 H 1.104978 3.561323 5.443966 0.000000 15 O 2.681598 4.810346 5.778791 2.952899 0.000000 16 O 2.640382 5.031854 6.862599 2.862107 2.697564 17 H 3.854838 5.558364 5.928020 3.842540 2.000421 18 H 1.101962 2.475369 4.767511 1.748931 3.662473 19 S 1.861633 4.043949 5.571259 2.476210 1.695003 16 17 18 19 16 O 0.000000 17 H 4.581981 0.000000 18 H 2.898883 4.952179 0.000000 19 S 1.456489 3.594468 2.455797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2000830 0.7344232 0.6076080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0892095720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000319 -0.000190 0.000111 Rot= 1.000000 -0.000024 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713949438514E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=5.08D-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=5.47D-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=4.34D-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=2.51D-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 -0.000835619 0.000055377 0.002414038 2 6 0.000659619 -0.000126408 -0.000344332 3 6 0.001527681 -0.000363199 -0.003055262 4 6 0.000510495 -0.000607263 -0.002851540 5 6 -0.000167614 -0.000430211 -0.000901561 6 6 -0.001318336 -0.000035922 0.002021286 7 1 -0.000152077 0.000100121 -0.000066900 8 1 -0.000144092 0.000030180 0.000429927 9 1 0.000052119 -0.000008841 0.000011755 10 6 0.000815356 0.000366920 -0.001666546 11 6 -0.000366961 -0.002158978 -0.001442091 12 1 -0.000028588 -0.000037862 -0.000068415 13 1 -0.000208152 0.000034898 0.000369817 14 1 -0.000122972 -0.000321328 -0.000050024 15 8 0.004677620 0.001580725 0.002081662 16 8 -0.001050324 0.005940489 0.003021613 17 1 0.000036303 0.000005484 -0.000207693 18 1 -0.000095704 -0.000196859 -0.000207816 19 16 -0.003788753 -0.003827322 0.000512085 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940489 RMS 0.001617637 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 = 0.003646708 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 5.37911 # 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 -3.067917 0.252047 -0.516512 2 6 0 -2.126575 1.195872 -0.094886 3 6 0 -0.890620 0.767894 0.399603 4 6 0 -0.617277 -0.611342 0.524547 5 6 0 -1.590762 -1.550999 0.160107 6 6 0 -2.799588 -1.115585 -0.387650 7 1 0 0.677892 1.665410 1.638396 8 1 0 -4.009555 0.581917 -0.952192 9 1 0 -2.341408 2.259612 -0.187044 10 6 0 0.267896 1.701945 0.612898 11 6 0 0.767112 -1.004124 0.871917 12 1 0 -1.394306 -2.615073 0.274061 13 1 0 -3.536050 -1.846082 -0.721088 14 1 0 1.091939 -0.634628 1.861551 15 8 0 1.292206 1.343419 -0.331542 16 8 0 3.181720 -0.537805 -0.085749 17 1 0 0.049298 2.754770 0.347364 18 1 0 0.934666 -2.092893 0.909307 19 16 0 1.805544 -0.268604 -0.480447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398106 0.000000 3 C 2.417848 1.398310 0.000000 4 C 2.799086 2.434687 1.411602 0.000000 5 C 2.427092 2.810234 2.434096 1.401229 0.000000 6 C 1.399651 2.425179 2.794892 2.418439 1.396740 7 H 4.546682 3.330131 2.190976 2.846353 4.204452 8 H 1.088720 2.158130 3.404363 3.887437 3.411318 9 H 2.160251 1.089123 2.161982 3.423648 3.899325 10 C 3.808598 2.547658 1.503365 2.478434 3.773761 11 C 4.267687 3.761398 2.472085 1.480364 2.522957 12 H 3.412675 3.898158 3.422561 2.163667 1.088041 13 H 2.159431 3.410606 3.884214 3.405205 2.155858 14 H 4.872964 4.187745 2.834590 2.170148 3.306286 15 O 4.498442 3.430137 2.372874 2.863583 4.114715 16 O 6.314063 5.584238 4.303994 3.848409 4.885037 17 H 4.089858 2.712964 2.198602 3.436048 4.611345 18 H 4.853079 4.603865 3.431555 2.179808 2.689375 19 S 4.901326 4.213657 3.019621 2.645287 3.686426 6 7 8 9 10 6 C 0.000000 7 H 4.892000 0.000000 8 H 2.159685 5.464180 0.000000 9 H 3.412056 3.577916 2.486529 0.000000 10 C 4.283577 1.105024 4.690475 2.785565 0.000000 11 C 3.784215 2.778824 5.353451 4.629932 2.763896 12 H 2.158968 4.947519 4.308591 4.987201 4.638358 13 H 1.089579 5.971185 2.484511 4.309187 5.370104 14 H 4.520421 2.347638 5.951669 4.935711 2.774483 15 O 4.774163 2.088473 5.392009 3.750126 1.438652 16 O 6.016728 3.754462 7.329320 6.191990 3.740983 17 H 4.861692 1.802387 4.783767 2.499250 1.107580 18 H 4.072086 3.836971 5.921579 5.556883 3.864355 19 S 4.683292 3.082451 5.895871 4.865714 2.728155 11 12 13 14 15 11 C 0.000000 12 H 2.761216 0.000000 13 H 4.665164 2.483693 0.000000 14 H 1.105177 3.552985 5.436536 0.000000 15 O 2.689795 4.822215 5.799717 2.960141 0.000000 16 O 2.639112 5.038305 6.873403 2.858065 2.677625 17 H 3.862602 5.560987 5.929936 3.855889 1.999411 18 H 1.102221 2.469882 4.765123 1.748726 3.670938 19 S 1.856938 4.039088 5.574851 2.475513 1.698325 16 17 18 19 16 O 0.000000 17 H 4.565161 0.000000 18 H 2.908211 4.959788 0.000000 19 S 1.456749 3.593113 2.453136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2055990 0.7349511 0.6071297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1128817683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721766807710E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=8.89D-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=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.61D-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=3.97D-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 -0.000953330 0.000132918 0.002205421 2 6 0.000502627 -0.000142974 -0.000457556 3 6 0.001142001 -0.000397604 -0.002537062 4 6 0.000196046 -0.000604840 -0.002236452 5 6 -0.000433581 -0.000356360 -0.000818228 6 6 -0.001426327 0.000022939 0.001819499 7 1 -0.000132391 0.000067934 -0.000070204 8 1 -0.000136016 0.000037709 0.000397333 9 1 0.000059206 -0.000007855 -0.000034466 10 6 0.000668805 0.000089470 -0.001486906 11 6 -0.000446731 -0.001797301 -0.001249156 12 1 -0.000045294 -0.000033670 -0.000086973 13 1 -0.000200230 0.000040581 0.000326377 14 1 -0.000107694 -0.000256834 -0.000052478 15 8 0.003996891 0.000961867 0.001788755 16 8 -0.000574010 0.005168322 0.002647367 17 1 0.000039424 -0.000016164 -0.000189358 18 1 -0.000087315 -0.000159628 -0.000177982 19 16 -0.002062079 -0.002748512 0.000212072 ------------------------------------------------------------------- Cartesian Forces: Max 0.005168322 RMS 0.001325304 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 = 0.004426085 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 5.64808 # 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 -3.072754 0.252763 -0.506411 2 6 0 -2.124459 1.195350 -0.097168 3 6 0 -0.885824 0.765869 0.388390 4 6 0 -0.616744 -0.614187 0.514737 5 6 0 -1.593225 -1.552634 0.156518 6 6 0 -2.806701 -1.115258 -0.379259 7 1 0 0.671143 1.668642 1.635870 8 1 0 -4.018757 0.584519 -0.931211 9 1 0 -2.337995 2.259356 -0.189764 10 6 0 0.270613 1.701866 0.606187 11 6 0 0.764945 -1.011997 0.865985 12 1 0 -1.397340 -2.616980 0.269075 13 1 0 -3.548501 -1.844351 -0.703794 14 1 0 1.086318 -0.647870 1.858929 15 8 0 1.305424 1.346113 -0.325729 16 8 0 3.180787 -0.520559 -0.076616 17 1 0 0.051335 2.753831 0.336885 18 1 0 0.930029 -2.101428 0.899499 19 16 0 1.802949 -0.272804 -0.480188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398289 0.000000 3 C 2.417976 1.398012 0.000000 4 C 2.797559 2.433528 1.411709 0.000000 5 C 2.426508 2.810335 2.435084 1.400899 0.000000 6 C 1.399441 2.425683 2.796013 2.417895 1.396738 7 H 4.539917 3.323074 2.189830 2.850772 4.206241 8 H 1.088779 2.158033 3.404336 3.886047 3.410833 9 H 2.160220 1.089166 2.161843 3.422905 3.899469 10 C 3.809970 2.547084 1.503620 2.481908 3.777283 11 C 4.267438 3.761476 2.472639 1.480099 2.521230 12 H 3.412304 3.898294 3.423384 2.163530 1.088060 13 H 2.159441 3.411110 3.885352 3.404897 2.156001 14 H 4.868660 4.187226 2.837338 2.169886 3.301023 15 O 4.516249 3.440795 2.376599 2.871218 4.127647 16 O 6.315816 5.575877 4.290508 3.844439 4.889860 17 H 4.089795 2.711337 2.198389 3.438242 4.613324 18 H 4.851915 4.603476 3.432193 2.180008 2.687008 19 S 4.904017 4.210310 3.010443 2.638433 3.684747 6 7 8 9 10 6 C 0.000000 7 H 4.889401 0.000000 8 H 2.159392 5.455309 0.000000 9 H 3.412274 3.568865 2.485917 0.000000 10 C 4.286858 1.105340 4.691561 2.783733 0.000000 11 C 3.783907 2.790581 5.353745 4.630831 2.770724 12 H 2.159121 4.951092 4.308377 4.987387 4.641998 13 H 1.089572 5.968295 2.484406 4.309288 5.373764 14 H 4.514813 2.363970 5.946886 4.937107 2.784959 15 O 4.792785 2.086674 5.412351 3.758591 1.437311 16 O 6.024556 3.744799 7.333824 6.180428 3.724850 17 H 4.863238 1.802543 4.783266 2.496150 1.107807 18 H 4.070738 3.850024 5.920836 5.557240 3.871163 19 S 4.687087 3.086729 5.901752 4.862468 2.725359 11 12 13 14 15 11 C 0.000000 12 H 2.758216 0.000000 13 H 4.665066 2.484134 0.000000 14 H 1.105353 3.545926 5.429610 0.000000 15 O 2.696847 4.833719 5.820875 2.965924 0.000000 16 O 2.639375 5.047152 6.886879 2.854706 2.657726 17 H 3.869192 5.563172 5.931704 3.867736 1.998366 18 H 1.102377 2.465741 4.763809 1.748645 3.677994 19 S 1.853656 4.037129 5.581915 2.475016 1.700670 16 17 18 19 16 O 0.000000 17 H 4.548196 0.000000 18 H 2.918537 4.966103 0.000000 19 S 1.456946 3.591139 2.451406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2124069 0.7348021 0.6062786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1140000570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000393 -0.000191 0.000039 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728360868657E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-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=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000364 0.000203279 0.001969084 2 6 0.000340788 -0.000139429 -0.000485024 3 6 0.000818171 -0.000415066 -0.002121366 4 6 0.000018322 -0.000585979 -0.001853299 5 6 -0.000615517 -0.000281915 -0.000685829 6 6 -0.001457136 0.000088492 0.001662398 7 1 -0.000116902 0.000042063 -0.000069833 8 1 -0.000122148 0.000042905 0.000356056 9 1 0.000056888 -0.000007409 -0.000055324 10 6 0.000495031 -0.000088467 -0.001296700 11 6 -0.000420510 -0.001472045 -0.001189805 12 1 -0.000061815 -0.000027885 -0.000084479 13 1 -0.000188329 0.000045800 0.000293313 14 1 -0.000095479 -0.000209934 -0.000058023 15 8 0.003231876 0.000537902 0.001464911 16 8 -0.000163467 0.004350477 0.002332931 17 1 0.000034029 -0.000028527 -0.000164477 18 1 -0.000072971 -0.000128327 -0.000164469 19 16 -0.000680465 -0.001925936 0.000149935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350477 RMS 0.001090939 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 = 0.005368513 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 5.91704 # 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 -3.078599 0.253936 -0.495855 2 6 0 -2.122833 1.194824 -0.099816 3 6 0 -0.881823 0.763451 0.377277 4 6 0 -0.616847 -0.617368 0.504896 5 6 0 -1.596935 -1.554165 0.153078 6 6 0 -2.815108 -1.114534 -0.370148 7 1 0 0.664099 1.670902 1.632984 8 1 0 -4.028846 0.587847 -0.909450 9 1 0 -2.334318 2.259175 -0.193704 10 6 0 0.272818 1.700995 0.599333 11 6 0 0.762652 -1.019640 0.859145 12 1 0 -1.401872 -2.618875 0.263780 13 1 0 -3.562440 -1.842068 -0.685344 14 1 0 1.080407 -0.660888 1.855406 15 8 0 1.317782 1.347793 -0.320286 16 8 0 3.181252 -0.503683 -0.067000 17 1 0 0.053197 2.752146 0.326301 18 1 0 0.925513 -2.109631 0.888472 19 16 0 1.802512 -0.276190 -0.479907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418221 1.397786 0.000000 4 C 2.796586 2.432634 1.411793 0.000000 5 C 2.426040 2.810243 2.435774 1.400692 0.000000 6 C 1.399264 2.425996 2.796974 2.417690 1.396777 7 H 4.532940 3.316058 2.188639 2.854748 4.207547 8 H 1.088819 2.157965 3.404447 3.885184 3.410480 9 H 2.160147 1.089212 2.161700 3.422315 3.899430 10 C 3.811222 2.546402 1.503826 2.485000 3.780369 11 C 4.267696 3.761579 2.473036 1.479977 2.520297 12 H 3.411964 3.898242 3.423955 2.163431 1.088077 13 H 2.159453 3.411454 3.886335 3.404861 2.156165 14 H 4.864429 4.186563 2.839711 2.169434 3.296062 15 O 4.533819 3.451063 2.380401 2.878467 4.140170 16 O 6.320099 5.569500 4.279205 3.842597 4.897246 17 H 4.089639 2.709601 2.198128 3.440128 4.614896 18 H 4.851363 4.603102 3.432548 2.180105 2.685534 19 S 4.909841 4.209120 3.003544 2.634301 3.686480 6 7 8 9 10 6 C 0.000000 7 H 4.886315 0.000000 8 H 2.159191 5.446166 0.000000 9 H 3.412360 3.559966 2.485369 0.000000 10 C 4.289800 1.105641 4.692530 2.781659 0.000000 11 C 3.784248 2.801349 5.354474 4.631451 2.776561 12 H 2.159200 4.954306 4.308193 4.987396 4.645262 13 H 1.089568 5.964833 2.484400 4.309313 5.377071 14 H 4.509315 2.379082 5.942074 4.938215 2.794354 15 O 4.811062 2.084937 5.432409 3.766228 1.436106 16 O 6.035013 3.735616 7.340755 6.170167 3.709932 17 H 4.864508 1.802695 4.782714 2.492720 1.108016 18 H 4.070208 3.862003 5.920692 5.557344 3.876917 19 S 4.694389 3.090544 5.910652 4.860386 2.722863 11 12 13 14 15 11 C 0.000000 12 H 2.756298 0.000000 13 H 4.665646 2.484415 0.000000 14 H 1.105535 3.539590 5.422788 0.000000 15 O 2.702585 4.844802 5.841664 2.970654 0.000000 16 O 2.640754 5.058506 6.902971 2.852001 2.639061 17 H 3.874741 5.564981 5.933217 3.878418 1.997363 18 H 1.102481 2.462985 4.763424 1.748659 3.683579 19 S 1.851239 4.038481 5.592575 2.474493 1.702282 16 17 18 19 16 O 0.000000 17 H 4.532090 0.000000 18 H 2.929224 4.971303 0.000000 19 S 1.457110 3.588997 2.450121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2204777 0.7339893 0.6050392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0927400343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733936857288E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=8.98D-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=3.13D-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=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-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 -0.000992191 0.000252671 0.001729435 2 6 0.000186691 -0.000123775 -0.000451025 3 6 0.000554917 -0.000407676 -0.001784167 4 6 -0.000075535 -0.000547423 -0.001607135 5 6 -0.000719292 -0.000211144 -0.000544736 6 6 -0.001424783 0.000140693 0.001534844 7 1 -0.000103087 0.000022037 -0.000066844 8 1 -0.000106146 0.000045009 0.000311542 9 1 0.000047910 -0.000007165 -0.000058243 10 6 0.000325956 -0.000190383 -0.001113092 11 6 -0.000360363 -0.001211713 -0.001182096 12 1 -0.000073540 -0.000021699 -0.000071761 13 1 -0.000172679 0.000049868 0.000268331 14 1 -0.000085643 -0.000178796 -0.000064246 15 8 0.002485785 0.000260154 0.001128939 16 8 0.000157637 0.003540661 0.002098759 17 1 0.000025501 -0.000033689 -0.000138276 18 1 -0.000059312 -0.000103451 -0.000160742 19 16 0.000388174 -0.001274179 0.000170515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540661 RMS 0.000909227 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 = 0.006381560 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.18596 # 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 -3.085287 0.255537 -0.485051 2 6 0 -2.121871 1.194356 -0.102540 3 6 0 -0.878686 0.760747 0.366321 4 6 0 -0.617397 -0.620755 0.494754 5 6 0 -1.601736 -1.555535 0.149955 6 6 0 -2.824590 -1.113406 -0.360283 7 1 0 0.656870 1.672158 1.629760 8 1 0 -4.039528 0.591764 -0.887483 9 1 0 -2.330839 2.259102 -0.198081 10 6 0 0.274358 1.699496 0.592465 11 6 0 0.760387 -1.027064 0.851109 12 1 0 -1.407841 -2.620671 0.258737 13 1 0 -3.577612 -1.839279 -0.665608 14 1 0 1.074246 -0.674108 1.850884 15 8 0 1.328717 1.348632 -0.315585 16 8 0 3.183121 -0.487845 -0.056699 17 1 0 0.054650 2.749928 0.316004 18 1 0 0.921200 -2.117562 0.875625 19 16 0 1.804323 -0.278687 -0.479507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398523 0.000000 3 C 2.418504 1.397626 0.000000 4 C 2.796138 2.432043 1.411848 0.000000 5 C 2.425723 2.810016 2.436140 1.400580 0.000000 6 C 1.399119 2.426110 2.797668 2.417746 1.396851 7 H 4.525812 3.309163 2.187437 2.858224 4.208221 8 H 1.088841 2.157929 3.404629 3.884812 3.410278 9 H 2.160050 1.089257 2.161566 3.421912 3.899253 10 C 3.812253 2.545606 1.503962 2.487638 3.782958 11 C 4.268442 3.761857 2.473428 1.479988 2.520025 12 H 3.411688 3.898050 3.424261 2.163370 1.088092 13 H 2.159453 3.411622 3.887057 3.405013 2.156325 14 H 4.860303 4.185951 2.841949 2.168776 3.291042 15 O 4.550495 3.460599 2.383953 2.884873 4.151923 16 O 6.326851 5.565504 4.270387 3.842616 4.906885 17 H 4.089362 2.707809 2.197837 3.441672 4.616080 18 H 4.851286 4.602813 3.432731 2.180085 2.684712 19 S 4.918710 4.210340 2.999064 2.632664 3.691585 6 7 8 9 10 6 C 0.000000 7 H 4.882643 0.000000 8 H 2.159078 5.436903 0.000000 9 H 3.412317 3.551325 2.484936 0.000000 10 C 4.292275 1.105913 4.693285 2.779419 0.000000 11 C 3.785100 2.811194 5.355603 4.631994 2.781592 12 H 2.159216 4.956926 4.308055 4.987263 4.648119 13 H 1.089567 5.960682 2.484465 4.309263 5.379902 14 H 4.503684 2.393336 5.937320 4.939289 2.803112 15 O 4.828414 2.083366 5.451419 3.772945 1.435038 16 O 6.047816 3.727157 7.349994 6.161936 3.696861 17 H 4.865463 1.802835 4.782085 2.489126 1.108201 18 H 4.070226 3.873056 5.920964 5.557318 3.881819 19 S 4.705083 3.093776 5.922391 4.859952 2.720869 11 12 13 14 15 11 C 0.000000 12 H 2.755304 0.000000 13 H 4.666728 2.484531 0.000000 14 H 1.105729 3.533383 5.415730 0.000000 15 O 2.707047 4.855302 5.861515 2.974864 0.000000 16 O 2.642823 5.072019 6.921318 2.849722 2.622686 17 H 3.879442 5.566462 5.934451 3.888374 1.996442 18 H 1.102563 2.461321 4.763628 1.748746 3.687756 19 S 1.849434 4.043252 5.606719 2.473881 1.703302 16 17 18 19 16 O 0.000000 17 H 4.517678 0.000000 18 H 2.939641 4.975595 0.000000 19 S 1.457257 3.587019 2.449029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296039 0.7325645 0.6034273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0495865856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738693803240E-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=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-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=5.69D-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=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-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 -0.000948280 0.000276269 0.001509953 2 6 0.000053942 -0.000104248 -0.000379867 3 6 0.000350073 -0.000379162 -0.001503887 4 6 -0.000122460 -0.000493965 -0.001431482 5 6 -0.000758158 -0.000148697 -0.000418889 6 6 -0.001345604 0.000171087 0.001419966 7 1 -0.000089125 0.000007191 -0.000062092 8 1 -0.000091103 0.000044349 0.000268890 9 1 0.000035994 -0.000006703 -0.000051129 10 6 0.000185528 -0.000239827 -0.000950185 11 6 -0.000296211 -0.001010388 -0.001192064 12 1 -0.000078853 -0.000015930 -0.000056763 13 1 -0.000154054 0.000052158 0.000247149 14 1 -0.000076743 -0.000159346 -0.000070860 15 8 0.001832991 0.000090220 0.000799436 16 8 0.000376883 0.002793157 0.001949787 17 1 0.000017107 -0.000033929 -0.000114062 18 1 -0.000048193 -0.000083420 -0.000162525 19 16 0.001156266 -0.000758815 0.000198626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793157 RMS 0.000776740 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 = 0.007334095 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.45483 # 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 -3.092587 0.257469 -0.474175 2 6 0 -2.121665 1.193980 -0.105049 3 6 0 -0.876417 0.757908 0.355690 4 6 0 -0.618253 -0.624188 0.484284 5 6 0 -1.607359 -1.556703 0.147226 6 6 0 -2.834794 -1.111944 -0.349800 7 1 0 0.649746 1.672435 1.626200 8 1 0 -4.050493 0.596059 -0.865787 9 1 0 -2.327930 2.259143 -0.202227 10 6 0 0.275220 1.697547 0.585689 11 6 0 0.758239 -1.034259 0.841763 12 1 0 -1.414921 -2.622296 0.254230 13 1 0 -3.593536 -1.836117 -0.644828 14 1 0 1.068003 -0.687829 1.845316 15 8 0 1.337888 1.348826 -0.311991 16 8 0 3.186184 -0.473623 -0.045482 17 1 0 0.055609 2.747394 0.306301 18 1 0 0.917118 -2.125236 0.860589 19 16 0 1.808256 -0.280248 -0.478995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398569 0.000000 3 C 2.418785 1.397527 0.000000 4 C 2.796120 2.431726 1.411869 0.000000 5 C 2.425543 2.809699 2.436218 1.400544 0.000000 6 C 1.399006 2.426055 2.798090 2.417986 1.396940 7 H 4.518712 3.302554 2.186259 2.861166 4.208233 8 H 1.088848 2.157918 3.404844 3.884838 3.410203 9 H 2.159943 1.089294 2.161451 3.421680 3.898977 10 C 3.813038 2.544751 1.504024 2.489785 3.785036 11 C 4.269556 3.762359 2.473909 1.480095 2.520195 12 H 3.411478 3.897760 3.424334 2.163340 1.088105 13 H 2.159439 3.411635 3.887511 3.405286 2.156460 14 H 4.856350 4.185584 2.844277 2.167930 3.285729 15 O 4.565794 3.469195 2.387075 2.890212 4.162627 16 O 6.335711 5.563965 4.264075 3.844095 4.918156 17 H 4.089010 2.706072 2.197536 3.442866 4.616927 18 H 4.851454 4.602592 3.432814 2.179935 2.684232 19 S 4.930255 4.213960 2.996987 2.633277 3.699718 6 7 8 9 10 6 C 0.000000 7 H 4.878460 0.000000 8 H 2.159037 5.427784 0.000000 9 H 3.412172 3.543153 2.484630 0.000000 10 C 4.294249 1.106148 4.693811 2.777156 0.000000 11 C 3.786258 2.820160 5.357011 4.632586 2.785973 12 H 2.159179 4.958817 4.307956 4.987022 4.650536 13 H 1.089567 5.955917 2.484575 4.309154 5.382214 14 H 4.497804 2.407031 5.932745 4.940592 2.811616 15 O 4.844389 2.082029 5.468822 3.778750 1.434119 16 O 6.062363 3.719355 7.361156 6.156138 3.685928 17 H 4.866147 1.802961 4.781434 2.485609 1.108361 18 H 4.070460 3.883291 5.921400 5.557220 3.886036 19 S 4.718721 3.096281 5.936536 4.861393 2.719452 11 12 13 14 15 11 C 0.000000 12 H 2.754938 0.000000 13 H 4.668070 2.484501 0.000000 14 H 1.105933 3.526844 5.408265 0.000000 15 O 2.710394 4.865016 5.879931 2.979056 0.000000 16 O 2.645077 5.086923 6.941197 2.847401 2.609319 17 H 3.883465 5.567651 5.935443 3.897982 1.995624 18 H 1.102646 2.460314 4.764018 1.748883 3.690677 19 S 1.848098 4.051133 5.623841 2.473160 1.703825 16 17 18 19 16 O 0.000000 17 H 4.505463 0.000000 18 H 2.949144 4.979151 0.000000 19 S 1.457400 3.585397 2.447977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2394482 0.7306358 0.6015034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9871183220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000512 -0.000197 -0.000019 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742820055778E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=5.34D-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=8.97D-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 -0.000884873 0.000277331 0.001325468 2 6 -0.000048290 -0.000085426 -0.000291097 3 6 0.000200142 -0.000338260 -0.001268342 4 6 -0.000143840 -0.000433758 -0.001289956 5 6 -0.000748039 -0.000098175 -0.000320262 6 6 -0.001236627 0.000180980 0.001307172 7 1 -0.000074535 -0.000003191 -0.000056410 8 1 -0.000078604 0.000041744 0.000231771 9 1 0.000024166 -0.000005856 -0.000039694 10 6 0.000084896 -0.000255698 -0.000815968 11 6 -0.000239274 -0.000856016 -0.001200974 12 1 -0.000078345 -0.000011070 -0.000043924 13 1 -0.000134290 0.000052281 0.000226643 14 1 -0.000068051 -0.000147122 -0.000077496 15 8 0.001310311 -0.000005695 0.000494250 16 8 0.000494785 0.002153286 0.001873736 17 1 0.000010358 -0.000031305 -0.000093542 18 1 -0.000039741 -0.000066664 -0.000165972 19 16 0.001649852 -0.000367383 0.000204597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153286 RMS 0.000684943 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 = 0.008110296 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.72371 # 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 -3.100234 0.259603 -0.463335 2 6 0 -2.122194 1.193705 -0.107091 3 6 0 -0.874927 0.755087 0.345574 4 6 0 -0.619309 -0.627518 0.473614 5 6 0 -1.613466 -1.557661 0.144867 6 6 0 -2.845307 -1.110263 -0.338958 7 1 0 0.643102 1.671842 1.622293 8 1 0 -4.061469 0.600507 -0.844636 9 1 0 -2.325802 2.259284 -0.205648 10 6 0 0.275528 1.695320 0.579061 11 6 0 0.756251 -1.041196 0.831176 12 1 0 -1.422637 -2.623714 0.250272 13 1 0 -3.609625 -1.832749 -0.623532 14 1 0 1.061907 -0.702155 1.838739 15 8 0 1.345226 1.348570 -0.309775 16 8 0 3.190054 -0.461318 -0.033158 17 1 0 0.056122 2.744733 0.297360 18 1 0 0.913274 -2.132632 0.843344 19 16 0 1.813959 -0.280915 -0.478442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398577 0.000000 3 C 2.419055 1.397486 0.000000 4 C 2.796399 2.431611 1.411854 0.000000 5 C 2.425457 2.809324 2.436088 1.400568 0.000000 6 C 1.398925 2.425885 2.798304 2.418343 1.397027 7 H 4.511854 3.296399 2.185146 2.863599 4.207680 8 H 1.088843 2.157925 3.405076 3.885137 3.410209 9 H 2.159831 1.089325 2.161363 3.421569 3.898635 10 C 3.813612 2.543913 1.504028 2.491470 3.786648 11 C 4.270868 3.763054 2.474507 1.480252 2.520578 12 H 3.411317 3.897406 3.424232 2.163335 1.088115 13 H 2.159417 3.411537 3.887754 3.405628 2.156563 14 H 4.852622 4.185575 2.846827 2.166938 3.280047 15 O 4.579470 3.476790 2.389725 2.894481 4.172138 16 O 6.346062 5.564580 4.259947 3.846516 4.930260 17 H 4.088657 2.704503 2.197241 3.443740 4.617508 18 H 4.851644 4.602381 3.432836 2.179652 2.683818 19 S 4.943853 4.219682 2.997067 2.635781 3.710234 6 7 8 9 10 6 C 0.000000 7 H 4.873972 0.000000 8 H 2.159049 5.419085 0.000000 9 H 3.411964 3.535653 2.484428 0.000000 10 C 4.295772 1.106343 4.694152 2.775021 0.000000 11 C 3.787506 2.828293 5.358541 4.633273 2.789834 12 H 2.159100 4.959992 4.307883 4.986706 4.652518 13 H 1.089565 5.950762 2.484710 4.309009 5.384042 14 H 4.491684 2.420353 5.928440 4.942288 2.820118 15 O 4.858732 2.080955 5.484344 3.783740 1.433359 16 O 6.077846 3.711853 7.373639 6.152730 3.677004 17 H 4.866640 1.803077 4.780839 2.482386 1.108496 18 H 4.070627 3.892786 5.921773 5.557061 3.889702 19 S 4.734557 3.097944 5.952450 4.864633 2.718564 11 12 13 14 15 11 C 0.000000 12 H 2.754881 0.000000 13 H 4.669434 2.484366 0.000000 14 H 1.106145 3.519741 5.400392 0.000000 15 O 2.712866 4.873783 5.896591 2.983599 0.000000 16 O 2.647022 5.102275 6.961681 2.844470 2.599154 17 H 3.886952 5.568588 5.936252 3.907492 1.994912 18 H 1.102741 2.459549 4.764271 1.749048 3.692565 19 S 1.847125 4.061439 5.643094 2.472318 1.703932 16 17 18 19 16 O 0.000000 17 H 4.495501 0.000000 18 H 2.957240 4.982118 0.000000 19 S 1.457552 3.584189 2.446877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496324 0.7283565 0.5993658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9103310841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746474135445E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=5.14D-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=1.91D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.96D-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 -0.000813067 0.000264011 0.001179507 2 6 -0.000118037 -0.000068645 -0.000198153 3 6 0.000097969 -0.000293745 -0.001071332 4 6 -0.000150249 -0.000374467 -0.001167202 5 6 -0.000705516 -0.000060670 -0.000251893 6 6 -0.001113715 0.000177103 0.001193495 7 1 -0.000059869 -0.000009906 -0.000050788 8 1 -0.000068644 0.000038133 0.000201760 9 1 0.000014165 -0.000004675 -0.000027170 10 6 0.000023096 -0.000251904 -0.000711841 11 6 -0.000192540 -0.000737735 -0.001197875 12 1 -0.000073781 -0.000007342 -0.000034930 13 1 -0.000115446 0.000050312 0.000205703 14 1 -0.000059604 -0.000138577 -0.000083315 15 8 0.000918024 -0.000057310 0.000226249 16 8 0.000525906 0.001644908 0.001845160 17 1 0.000005634 -0.000027493 -0.000077193 18 1 -0.000033531 -0.000052343 -0.000168173 19 16 0.001919204 -0.000089657 0.000187992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919204 RMS 0.000621192 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 = 0.008697203 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 6.99268 # 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 -3.107987 0.261832 -0.452561 2 6 0 -2.123347 1.193528 -0.108485 3 6 0 -0.874058 0.752392 0.336107 4 6 0 -0.620478 -0.630652 0.462913 5 6 0 -1.619736 -1.558429 0.142770 6 6 0 -2.855756 -1.108466 -0.328046 7 1 0 0.637262 1.670548 1.618020 8 1 0 -4.072250 0.604948 -0.824074 9 1 0 -2.324491 2.259507 -0.208023 10 6 0 0.275472 1.692955 0.572577 11 6 0 0.754434 -1.047867 0.819553 12 1 0 -1.430528 -2.624927 0.246683 13 1 0 -3.625367 -1.829312 -0.602309 14 1 0 1.056144 -0.717037 1.831265 15 8 0 1.350876 1.348008 -0.309068 16 8 0 3.194285 -0.450884 -0.019629 17 1 0 0.056312 2.742081 0.289185 18 1 0 0.909658 -2.139731 0.824164 19 16 0 1.820967 -0.280831 -0.477924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398557 0.000000 3 C 2.419315 1.397493 0.000000 4 C 2.796842 2.431614 1.411805 0.000000 5 C 2.425420 2.808918 2.435839 1.400635 0.000000 6 C 1.398872 2.425656 2.798396 2.418758 1.397097 7 H 4.505405 3.290794 2.184125 2.865607 4.206744 8 H 1.088831 2.157943 3.405318 3.885586 3.410252 9 H 2.159715 1.089348 2.161303 3.421526 3.898253 10 C 3.814029 2.543149 1.503993 2.492770 3.787881 11 C 4.272222 3.763872 2.475205 1.480420 2.520990 12 H 3.411186 3.897017 3.424024 2.163347 1.088124 13 H 2.159395 3.411376 3.887868 3.406001 2.156636 14 H 4.849128 4.185935 2.849632 2.165851 3.274033 15 O 4.591496 3.483436 2.391932 2.897807 4.180439 16 O 6.357203 5.566794 4.257445 3.849361 4.942452 17 H 4.088351 2.703159 2.196964 3.444351 4.617896 18 H 4.851702 4.602127 3.432815 2.179252 2.683290 19 S 4.958802 4.227036 2.998892 2.639735 3.722358 6 7 8 9 10 6 C 0.000000 7 H 4.869422 0.000000 8 H 2.159095 5.410991 0.000000 9 H 3.411729 3.528921 2.484300 0.000000 10 C 4.296938 1.106501 4.694367 2.773108 0.000000 11 C 3.788684 2.835677 5.360055 4.634050 2.793297 12 H 2.158991 4.960588 4.307820 4.986344 4.654111 13 H 1.089559 5.945493 2.484855 4.308849 5.385468 14 H 4.485399 2.433413 5.924432 4.944412 2.828746 15 O 4.871384 2.080132 5.497969 3.788056 1.432753 16 O 6.093483 3.704152 7.386775 6.151309 3.669635 17 H 4.867014 1.803188 4.780346 2.479580 1.108607 18 H 4.070558 3.901620 5.921940 5.556837 3.892938 19 S 4.751755 3.098713 5.969458 4.869392 2.718075 11 12 13 14 15 11 C 0.000000 12 H 2.754879 0.000000 13 H 4.670653 2.484171 0.000000 14 H 1.106363 3.512049 5.392215 0.000000 15 O 2.714728 4.881525 5.911374 2.988696 0.000000 16 O 2.648300 5.117254 6.981922 2.840474 2.591899 17 H 3.890035 5.569316 5.936931 3.917036 1.994303 18 H 1.102852 2.458734 4.764204 1.749220 3.693672 19 S 1.846425 4.073336 5.663551 2.471353 1.703706 16 17 18 19 16 O 0.000000 17 H 4.487457 0.000000 18 H 2.963733 4.984626 0.000000 19 S 1.457723 3.583359 2.445695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2598402 0.7258872 0.5971226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8253916917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749772765512E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.91D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.43D-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 -0.000739630 0.000244911 0.001067279 2 6 -0.000159637 -0.000053812 -0.000109093 3 6 0.000033084 -0.000251636 -0.000907674 4 6 -0.000147148 -0.000320869 -0.001058154 5 6 -0.000645675 -0.000034647 -0.000210866 6 6 -0.000989134 0.000166669 0.001080612 7 1 -0.000045970 -0.000013805 -0.000046056 8 1 -0.000060440 0.000034303 0.000178571 9 1 0.000006567 -0.000003329 -0.000015087 10 6 -0.000008146 -0.000238023 -0.000634071 11 6 -0.000155525 -0.000646715 -0.001178416 12 1 -0.000067081 -0.000004694 -0.000029800 13 1 -0.000098768 0.000046838 0.000184617 14 1 -0.000051800 -0.000131544 -0.000087520 15 8 0.000633489 -0.000086850 0.000000405 16 8 0.000494795 0.001266934 0.001836417 17 1 0.000002724 -0.000023611 -0.000064718 18 1 -0.000029026 -0.000040227 -0.000167716 19 16 0.002027323 0.000090108 0.000161270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027323 RMS 0.000573945 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 = 0.009180834 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.26175 # 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 -3.115665 0.264092 -0.441827 2 6 0 -2.124973 1.193447 -0.109128 3 6 0 -0.873635 0.749877 0.327346 4 6 0 -0.621691 -0.633557 0.452309 5 6 0 -1.625926 -1.559039 0.140784 6 6 0 -2.865882 -1.106623 -0.317306 7 1 0 0.632439 1.668745 1.613360 8 1 0 -4.082714 0.609307 -0.803993 9 1 0 -2.323918 2.259809 -0.209177 10 6 0 0.275243 1.690549 0.566194 11 6 0 0.752776 -1.054291 0.807152 12 1 0 -1.438250 -2.625961 0.243197 13 1 0 -3.640421 -1.825886 -0.581635 14 1 0 1.050811 -0.732355 1.823058 15 8 0 1.355079 1.347214 -0.309880 16 8 0 3.198502 -0.442020 -0.004908 17 1 0 0.056313 2.739511 0.281667 18 1 0 0.906242 -2.146534 0.803472 19 16 0 1.828832 -0.280188 -0.477480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398520 0.000000 3 C 2.419568 1.397537 0.000000 4 C 2.797348 2.431668 1.411730 0.000000 5 C 2.425400 2.808501 2.435537 1.400733 0.000000 6 C 1.398841 2.425408 2.798431 2.419193 1.397147 7 H 4.499458 3.285756 2.183211 2.867312 4.205625 8 H 1.088817 2.157964 3.405566 3.886089 3.410299 9 H 2.159600 1.089365 2.161266 3.421506 3.897853 10 C 3.814333 2.542480 1.503938 2.493778 3.788830 11 C 4.273513 3.764749 2.475974 1.480571 2.521317 12 H 3.411068 3.896613 3.423763 2.163370 1.088133 13 H 2.159381 3.411190 3.887918 3.406379 2.156684 14 H 4.845836 4.186605 2.852658 2.164712 3.267778 15 O 4.601968 3.489227 2.393749 2.900346 4.187576 16 O 6.368532 5.570009 4.255974 3.852221 4.954196 17 H 4.088103 2.702044 2.196710 3.444764 4.618150 18 H 4.851559 4.601801 3.432762 2.178760 2.682570 19 S 4.974491 4.235547 3.002017 2.644700 3.735379 6 7 8 9 10 6 C 0.000000 7 H 4.865017 0.000000 8 H 2.159157 5.403580 0.000000 9 H 3.411492 3.522931 2.484216 0.000000 10 C 4.297837 1.106627 4.694496 2.771442 0.000000 11 C 3.789701 2.842425 5.361466 4.634892 2.796470 12 H 2.158862 4.960807 4.307755 4.985959 4.655388 13 H 1.089550 5.940352 2.485001 4.308690 5.386580 14 H 4.479031 2.446281 5.920688 4.946900 2.837548 15 O 4.882405 2.079530 5.509832 3.791832 1.432281 16 O 6.108686 3.695781 7.399996 6.151319 3.663257 17 H 4.867313 1.803294 4.779956 2.477204 1.108697 18 H 4.070194 3.909891 5.921849 5.556550 3.895853 19 S 4.769590 3.098598 5.987002 4.875336 2.717848 11 12 13 14 15 11 C 0.000000 12 H 2.754775 0.000000 13 H 4.671645 2.483953 0.000000 14 H 1.106586 3.503874 5.383866 0.000000 15 O 2.716203 4.888221 5.924309 2.994430 0.000000 16 O 2.648754 5.131338 7.001326 2.835195 2.587001 17 H 3.892831 5.569874 5.937507 3.926674 1.993793 18 H 1.102978 2.457723 4.763767 1.749388 3.694223 19 S 1.845918 4.086056 5.684431 2.470272 1.703223 16 17 18 19 16 O 0.000000 17 H 4.480805 0.000000 18 H 2.968721 4.986793 0.000000 19 S 1.457913 3.582836 2.444434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2698645 0.7233603 0.5948652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7379715653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000498 -0.000210 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752794039001E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=1.41D-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=7.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.27D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-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 -0.000668538 0.000225770 0.000980707 2 6 -0.000180074 -0.000040470 -0.000027946 3 6 -0.000005686 -0.000214717 -0.000771705 4 6 -0.000138197 -0.000274875 -0.000961051 5 6 -0.000579869 -0.000017178 -0.000191245 6 6 -0.000870750 0.000154804 0.000971284 7 1 -0.000033430 -0.000015696 -0.000042531 8 1 -0.000053294 0.000030745 0.000160915 9 1 0.000001235 -0.000002002 -0.000004062 10 6 -0.000018817 -0.000220188 -0.000576579 11 6 -0.000126601 -0.000575886 -0.001143211 12 1 -0.000059726 -0.000002895 -0.000027777 13 1 -0.000084558 0.000042646 0.000164115 14 1 -0.000044992 -0.000125001 -0.000089785 15 8 0.000428108 -0.000107919 -0.000184915 16 8 0.000427604 0.001001107 0.001827112 17 1 0.000001206 -0.000020214 -0.000055442 18 1 -0.000025744 -0.000030247 -0.000164454 19 16 0.002032124 0.000192219 0.000136570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032124 RMS 0.000535701 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 = 0.009657739 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 7.53089 # 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 -3.123149 0.266364 -0.431087 2 6 0 -2.126928 1.193462 -0.108971 3 6 0 -0.873507 0.747555 0.319293 4 6 0 -0.622898 -0.636237 0.441880 5 6 0 -1.631882 -1.559520 0.138759 6 6 0 -2.875534 -1.104762 -0.306908 7 1 0 0.628739 1.666602 1.608298 8 1 0 -4.092799 0.613575 -0.784237 9 1 0 -2.323954 2.260193 -0.209028 10 6 0 0.274987 1.688157 0.559853 11 6 0 0.751257 -1.060505 0.794224 12 1 0 -1.445597 -2.626849 0.239543 13 1 0 -3.654610 -1.822500 -0.561836 14 1 0 1.045919 -0.747986 1.814292 15 8 0 1.358072 1.346206 -0.312155 16 8 0 3.202448 -0.434321 0.010907 17 1 0 0.056244 2.737050 0.274647 18 1 0 0.902986 -2.153063 0.781702 19 16 0 1.837207 -0.279186 -0.477111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398472 0.000000 3 C 2.419815 1.397608 0.000000 4 C 2.797859 2.431736 1.411635 0.000000 5 C 2.425377 2.808086 2.435225 1.400851 0.000000 6 C 1.398828 2.425165 2.798450 2.419622 1.397174 7 H 4.494043 3.281246 2.182412 2.868831 4.204499 8 H 1.088803 2.157986 3.405814 3.886593 3.410333 9 H 2.159485 1.089378 2.161248 3.421488 3.897451 10 C 3.814549 2.541898 1.503875 2.494578 3.789574 11 C 4.274692 3.765645 2.476793 1.480693 2.521508 12 H 3.410954 3.896209 3.423485 2.163402 1.088141 13 H 2.159375 3.411001 3.887945 3.406750 2.156716 14 H 4.842702 4.187496 2.855847 2.163551 3.261383 15 O 4.611024 3.494258 2.395215 2.902222 4.193613 16 O 6.379616 5.573715 4.255037 3.854839 4.965195 17 H 4.087895 2.701123 2.196478 3.445035 4.618305 18 H 4.851211 4.601403 3.432687 2.178202 2.681646 19 S 4.990478 4.244830 3.006065 2.650310 3.748750 6 7 8 9 10 6 C 0.000000 7 H 4.860906 0.000000 8 H 2.159226 5.396852 0.000000 9 H 3.411267 3.517587 2.484156 0.000000 10 C 4.298541 1.106725 4.694557 2.770000 0.000000 11 C 3.790524 2.848656 5.362738 4.635782 2.799447 12 H 2.158721 4.960854 4.307685 4.985569 4.656423 13 H 1.089539 5.935520 2.485142 4.308539 5.387452 14 H 4.472648 2.459006 5.917147 4.949648 2.846532 15 O 4.891901 2.079115 5.520109 3.795171 1.431922 16 O 6.123101 3.686395 7.412892 6.152227 3.657360 17 H 4.867550 1.803395 4.779638 2.475212 1.108769 18 H 4.069548 3.917692 5.921513 5.556214 3.898534 19 S 4.787533 3.097646 6.004691 4.882168 2.717767 11 12 13 14 15 11 C 0.000000 12 H 2.754500 0.000000 13 H 4.672388 2.483733 0.000000 14 H 1.106812 3.495370 5.375458 0.000000 15 O 2.717455 4.893883 5.935489 3.000810 0.000000 16 O 2.648401 5.144295 7.019567 2.828639 2.583867 17 H 3.895437 5.570293 5.937983 3.936425 1.993374 18 H 1.103114 2.456471 4.762988 1.749547 3.694390 19 S 1.845546 4.099013 5.705178 2.469096 1.702551 16 17 18 19 16 O 0.000000 17 H 4.475014 0.000000 18 H 2.972495 4.988716 0.000000 19 S 1.458120 3.582547 2.443112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2795963 0.7208668 0.5926581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6523200353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755588678303E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-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=5.27D-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=9.14D-08 Max=8.69D-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 -0.000602007 0.000209214 0.000912054 2 6 -0.000186148 -0.000028324 0.000043739 3 6 -0.000027575 -0.000183579 -0.000657905 4 6 -0.000126182 -0.000236398 -0.000874643 5 6 -0.000515274 -0.000005450 -0.000186508 6 6 -0.000762597 0.000144154 0.000867697 7 1 -0.000022479 -0.000016277 -0.000040126 8 1 -0.000046822 0.000027659 0.000147307 9 1 -0.000002254 -0.000000809 0.000005709 10 6 -0.000017274 -0.000201974 -0.000533358 11 6 -0.000104025 -0.000519764 -0.001095576 12 1 -0.000052619 -0.000001651 -0.000027907 13 1 -0.000072625 0.000038360 0.000144787 14 1 -0.000039304 -0.000118592 -0.000090249 15 8 0.000277678 -0.000127304 -0.000334552 16 8 0.000345222 0.000822804 0.001806670 17 1 0.000000653 -0.000017456 -0.000048605 18 1 -0.000023309 -0.000022222 -0.000158901 19 16 0.001976942 0.000237607 0.000120366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976942 RMS 0.000502584 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 = 0.010188027 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 7.80008 # 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 -3.130373 0.268653 -0.420302 2 6 0 -2.129097 1.193578 -0.108003 3 6 0 -0.873563 0.745417 0.311927 4 6 0 -0.624067 -0.638715 0.431670 5 6 0 -1.637524 -1.559894 0.136572 6 6 0 -2.884643 -1.102889 -0.296966 7 1 0 0.626192 1.664252 1.602826 8 1 0 -4.102478 0.617778 -0.764663 9 1 0 -2.324464 2.260671 -0.207557 10 6 0 0.274807 1.685803 0.553506 11 6 0 0.749857 -1.066550 0.780983 12 1 0 -1.452469 -2.627619 0.235500 13 1 0 -3.667873 -1.819152 -0.543114 14 1 0 1.041429 -0.763822 1.805132 15 8 0 1.360051 1.344965 -0.315807 16 8 0 3.205975 -0.427388 0.027672 17 1 0 0.056191 2.734694 0.267977 18 1 0 0.899848 -2.159347 0.759236 19 16 0 1.845845 -0.277997 -0.476790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398417 0.000000 3 C 2.420053 1.397696 0.000000 4 C 2.798346 2.431801 1.411526 0.000000 5 C 2.425343 2.807681 2.434923 1.400982 0.000000 6 C 1.398829 2.424937 2.798469 2.420036 1.397181 7 H 4.489156 3.277207 2.181729 2.870263 4.203503 8 H 1.088788 2.158003 3.406057 3.887072 3.410348 9 H 2.159372 1.089389 2.161243 3.421461 3.897054 10 C 3.814691 2.541384 1.503809 2.495236 3.790172 11 C 4.275750 3.766543 2.477646 1.480787 2.521556 12 H 3.410840 3.895814 3.423207 2.163440 1.088149 13 H 2.159379 3.410820 3.887966 3.407109 2.156734 14 H 4.839679 4.188524 2.859135 2.162389 3.254937 15 O 4.618796 3.498607 2.396360 2.903521 4.198609 16 O 6.390184 5.577537 4.254280 3.857083 4.975331 17 H 4.087699 2.700349 2.196269 3.445204 4.618380 18 H 4.850689 4.600948 3.432598 2.177600 2.680544 19 S 5.006473 4.254609 3.010753 2.656291 3.762093 6 7 8 9 10 6 C 0.000000 7 H 4.857185 0.000000 8 H 2.159296 5.390772 0.000000 9 H 3.411060 3.512773 2.484109 0.000000 10 C 4.299097 1.106801 4.694557 2.768736 0.000000 11 C 3.791159 2.854470 5.363873 4.636708 2.802297 12 H 2.158574 4.960904 4.307606 4.985184 4.657276 13 H 1.089527 5.931117 2.485275 4.308399 5.388136 14 H 4.466299 2.471617 5.913750 4.952545 2.855685 15 O 4.899977 2.078857 5.528969 3.798143 1.431653 16 O 6.136556 3.675778 7.425203 6.153596 3.651550 17 H 4.867722 1.803488 4.779352 2.473530 1.108825 18 H 4.068666 3.925104 5.920976 5.555848 3.901049 19 S 4.805238 3.095914 6.022278 4.889663 2.717753 11 12 13 14 15 11 C 0.000000 12 H 2.754038 0.000000 13 H 4.672898 2.483520 0.000000 14 H 1.107041 3.486691 5.367076 0.000000 15 O 2.718583 4.898534 5.945025 3.007804 0.000000 16 O 2.647361 5.156094 7.036518 2.820959 2.581985 17 H 3.897923 5.570594 5.938353 3.946283 1.993038 18 H 1.103257 2.454990 4.761925 1.749696 3.694281 19 S 1.845264 4.111807 5.725439 2.467849 1.701739 16 17 18 19 16 O 0.000000 17 H 4.469636 0.000000 18 H 2.975414 4.990465 0.000000 19 S 1.458338 3.582436 2.441751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889908 0.7184609 0.5905414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5711831318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758190832219E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=2.65D-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=9.54D-08 Max=9.03D-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 -0.000541025 0.000195775 0.000855415 2 6 -0.000183155 -0.000017249 0.000105734 3 6 -0.000039078 -0.000157800 -0.000561751 4 6 -0.000113028 -0.000204440 -0.000797648 5 6 -0.000455682 0.000002637 -0.000190934 6 6 -0.000666147 0.000135578 0.000771218 7 1 -0.000013119 -0.000016068 -0.000038586 8 1 -0.000040888 0.000025051 0.000136493 9 1 -0.000004350 0.000000179 0.000014200 10 6 -0.000009240 -0.000185181 -0.000499674 11 6 -0.000086263 -0.000474286 -0.001039662 12 1 -0.000046200 -0.000000727 -0.000029332 13 1 -0.000062642 0.000034339 0.000126964 14 1 -0.000034681 -0.000112243 -0.000089277 15 8 0.000164997 -0.000147441 -0.000453889 16 8 0.000260964 0.000708244 0.001772091 17 1 0.000000721 -0.000015298 -0.000043522 18 1 -0.000021445 -0.000015861 -0.000151773 19 16 0.001890259 0.000244792 0.000113933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890259 RMS 0.000472858 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 = 0.010786583 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.06930 # 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 -3.137302 0.270973 -0.409448 2 6 0 -2.131390 1.193798 -0.106237 3 6 0 -0.873725 0.743444 0.305217 4 6 0 -0.625178 -0.641017 0.421698 5 6 0 -1.642819 -1.560179 0.134133 6 6 0 -2.893188 -1.100997 -0.287549 7 1 0 0.624782 1.661791 1.596949 8 1 0 -4.111742 0.621954 -0.745171 9 1 0 -2.325330 2.261253 -0.204776 10 6 0 0.274766 1.683495 0.547117 11 6 0 0.748555 -1.072461 0.767601 12 1 0 -1.458840 -2.628294 0.230910 13 1 0 -3.680209 -1.815825 -0.525583 14 1 0 1.037282 -0.779773 1.795716 15 8 0 1.361168 1.343459 -0.320739 16 8 0 3.209010 -0.420878 0.045224 17 1 0 0.056218 2.732430 0.261532 18 1 0 0.896794 -2.165414 0.736381 19 16 0 1.854586 -0.276757 -0.476482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398357 0.000000 3 C 2.420281 1.397796 0.000000 4 C 2.798803 2.431858 1.411409 0.000000 5 C 2.425300 2.807288 2.434636 1.401123 0.000000 6 C 1.398840 2.424726 2.798494 2.420430 1.397171 7 H 4.484784 3.273583 2.181160 2.871679 4.202730 8 H 1.088775 2.158017 3.406293 3.887519 3.410346 9 H 2.159260 1.089396 2.161249 3.421426 3.896668 10 C 3.814767 2.540917 1.503743 2.495793 3.790660 11 C 4.276698 3.767440 2.478528 1.480856 2.521472 12 H 3.410725 3.895430 3.422937 2.163484 1.088156 13 H 2.159389 3.410648 3.887987 3.407452 2.156742 14 H 4.836732 4.189617 2.862468 2.161239 3.248513 15 O 4.625400 3.502338 2.397203 2.904295 4.202613 16 O 6.400084 5.581218 4.253466 3.858911 4.984592 17 H 4.087488 2.699680 2.196080 3.445301 4.618381 18 H 4.850036 4.600458 3.432506 2.176973 2.679300 19 S 5.022296 4.264695 3.015882 2.662451 3.775164 6 7 8 9 10 6 C 0.000000 7 H 4.853911 0.000000 8 H 2.159364 5.385299 0.000000 9 H 3.410871 3.508380 2.484069 0.000000 10 C 4.299534 1.106856 4.694500 2.767607 0.000000 11 C 3.791629 2.859943 5.364886 4.637665 2.805063 12 H 2.158423 4.961086 4.307521 4.984807 4.657993 13 H 1.089514 5.927218 2.485399 4.308269 5.388669 14 H 4.460020 2.484129 5.910448 4.955499 2.864981 15 O 4.906731 2.078732 5.536556 3.800797 1.431457 16 O 6.148994 3.663823 7.436776 6.155100 3.645555 17 H 4.867818 1.803572 4.779064 2.472089 1.108867 18 H 4.067602 3.932184 5.920292 5.555470 3.903440 19 S 4.822492 3.093462 6.039615 4.897655 2.717752 11 12 13 14 15 11 C 0.000000 12 H 2.753406 0.000000 13 H 4.673207 2.483318 0.000000 14 H 1.107272 3.477970 5.358783 0.000000 15 O 2.719641 4.902202 5.953026 3.015360 0.000000 16 O 2.645794 5.166816 7.052165 2.812371 2.580957 17 H 3.900337 5.570790 5.938608 3.956232 1.992780 18 H 1.103403 2.453318 4.760643 1.749837 3.693960 19 S 1.845045 4.124187 5.745006 2.466555 1.700829 16 17 18 19 16 O 0.000000 17 H 4.464330 0.000000 18 H 2.977826 4.992086 0.000000 19 S 1.458565 3.582457 2.440375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980368 0.7161709 0.5885377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4961333628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760625264334E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=9.75D-08 Max=9.23D-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 -0.000485830 0.000184891 0.000806698 2 6 -0.000174661 -0.000007301 0.000158365 3 6 -0.000044300 -0.000136531 -0.000479823 4 6 -0.000099984 -0.000177883 -0.000728902 5 6 -0.000402513 0.000008399 -0.000200036 6 6 -0.000581421 0.000129092 0.000682586 7 1 -0.000005238 -0.000015429 -0.000037670 8 1 -0.000035440 0.000022840 0.000127563 9 1 -0.000005443 0.000000942 0.000021468 10 6 0.000001733 -0.000170466 -0.000472258 11 6 -0.000072065 -0.000436552 -0.000979403 12 1 -0.000040627 0.000000053 -0.000031369 13 1 -0.000054301 0.000030725 0.000110782 14 1 -0.000030953 -0.000106014 -0.000087259 15 8 0.000078939 -0.000168443 -0.000547518 16 8 0.000181732 0.000637709 0.001724674 17 1 0.000001156 -0.000013646 -0.000039677 18 1 -0.000019962 -0.000010856 -0.000143748 19 16 0.001789179 0.000228469 0.000115526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789179 RMS 0.000445785 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 = 0.011434498 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.33855 # 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 -3.143920 0.273338 -0.398521 2 6 0 -2.133742 1.194122 -0.103701 3 6 0 -0.873941 0.741615 0.299128 4 6 0 -0.626221 -0.643170 0.411976 5 6 0 -1.647762 -1.560383 0.131389 6 6 0 -2.901177 -1.099077 -0.278697 7 1 0 0.624464 1.659286 1.590684 8 1 0 -4.120591 0.626133 -0.725706 9 1 0 -2.326451 2.261945 -0.200729 10 6 0 0.274899 1.681229 0.540667 11 6 0 0.747336 -1.078265 0.754210 12 1 0 -1.464720 -2.628890 0.225677 13 1 0 -3.691653 -1.812506 -0.509300 14 1 0 1.033420 -0.795769 1.786157 15 8 0 1.361540 1.341658 -0.326843 16 8 0 3.211527 -0.414529 0.063404 17 1 0 0.056366 2.730237 0.255220 18 1 0 0.893796 -2.171288 0.713374 19 16 0 1.863322 -0.275565 -0.476154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398292 0.000000 3 C 2.420496 1.397903 0.000000 4 C 2.799232 2.431910 1.411287 0.000000 5 C 2.425248 2.806910 2.434365 1.401269 0.000000 6 C 1.398858 2.424529 2.798520 2.420807 1.397148 7 H 4.480904 3.270324 2.180700 2.873129 4.202240 8 H 1.088761 2.158025 3.406517 3.887940 3.410330 9 H 2.159151 1.089402 2.161260 3.421387 3.896295 10 C 3.814781 2.540479 1.503678 2.496279 3.791066 11 C 4.277557 3.768337 2.479436 1.480908 2.521277 12 H 3.410610 3.895061 3.422677 2.163532 1.088164 13 H 2.159405 3.410486 3.888007 3.407781 2.156743 14 H 4.833836 4.190722 2.865804 2.160108 3.242165 15 O 4.630941 3.505504 2.397763 2.904581 4.205677 16 O 6.409230 5.584584 4.252444 3.860322 4.993024 17 H 4.087243 2.699083 2.195909 3.445341 4.618312 18 H 4.849294 4.599954 3.432418 2.176335 2.677952 19 S 5.037836 4.274953 3.021312 2.668657 3.787820 6 7 8 9 10 6 C 0.000000 7 H 4.851113 0.000000 8 H 2.159430 5.380392 0.000000 9 H 3.410697 3.504320 2.484033 0.000000 10 C 4.299874 1.106893 4.694386 2.766572 0.000000 11 C 3.791962 2.865130 5.365803 4.638650 2.807775 12 H 2.158270 4.961490 4.307430 4.984442 4.658607 13 H 1.089501 5.923862 2.485514 4.308149 5.389077 14 H 4.453838 2.496547 5.907207 4.958434 2.874390 15 O 4.912256 2.078721 5.542998 3.803171 1.431318 16 O 6.160420 3.650505 7.447524 6.156499 3.639198 17 H 4.867830 1.803646 4.778749 2.470831 1.108898 18 H 4.066406 3.938973 5.919509 5.555099 3.905732 19 S 4.839174 3.090346 6.056612 4.906018 2.717730 11 12 13 14 15 11 C 0.000000 12 H 2.752631 0.000000 13 H 4.673350 2.483124 0.000000 14 H 1.107503 3.469313 5.350626 0.000000 15 O 2.720652 4.904924 5.959598 3.023413 0.000000 16 O 2.643859 5.176582 7.066557 2.803100 2.580492 17 H 3.902706 5.570890 5.938742 3.966247 1.992593 18 H 1.103548 2.451499 4.759202 1.749975 3.693457 19 S 1.844870 4.136009 5.763769 2.465238 1.699850 16 17 18 19 16 O 0.000000 17 H 4.458855 0.000000 18 H 2.980023 4.993610 0.000000 19 S 1.458797 3.582575 2.439001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067369 0.7140098 0.5866585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4279520629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000371 -0.000200 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762911295830E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=2.62D-04 Max=2.73D-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=9.39D-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 -0.000436139 0.000175780 0.000763340 2 6 -0.000163015 0.000001415 0.000202141 3 6 -0.000045681 -0.000119004 -0.000409729 4 6 -0.000087671 -0.000155673 -0.000667376 5 6 -0.000356018 0.000012639 -0.000210666 6 6 -0.000507669 0.000124228 0.000602188 7 1 0.000001292 -0.000014572 -0.000037186 8 1 -0.000030472 0.000020924 0.000119899 9 1 -0.000005822 0.000001458 0.000027564 10 6 0.000013607 -0.000157850 -0.000449004 11 6 -0.000060513 -0.000404577 -0.000917979 12 1 -0.000035888 0.000000775 -0.000033545 13 1 -0.000047322 0.000027558 0.000096277 14 1 -0.000027938 -0.000099977 -0.000084558 15 8 0.000012480 -0.000189400 -0.000619115 16 8 0.000110204 0.000596028 0.001667298 17 1 0.000001790 -0.000012394 -0.000036694 18 1 -0.000018727 -0.000006922 -0.000135368 19 16 0.001683502 0.000199563 0.000122515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683502 RMS 0.000421007 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 = 0.012112768 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.60780 # 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 -3.150218 0.275757 -0.387524 2 6 0 -2.136101 1.194548 -0.100438 3 6 0 -0.874173 0.739912 0.293624 4 6 0 -0.627189 -0.645197 0.402510 5 6 0 -1.652365 -1.560515 0.128315 6 6 0 -2.908631 -1.097121 -0.270426 7 1 0 0.625174 1.656783 1.584053 8 1 0 -4.129026 0.630336 -0.706243 9 1 0 -2.327743 2.262746 -0.195480 10 6 0 0.275226 1.679000 0.534146 11 6 0 0.746190 -1.083983 0.740905 12 1 0 -1.470144 -2.629416 0.219764 13 1 0 -3.702259 -1.809182 -0.494273 14 1 0 1.029794 -0.811756 1.776538 15 8 0 1.361269 1.339542 -0.334009 16 8 0 3.213518 -0.408151 0.082065 17 1 0 0.056662 2.728098 0.248972 18 1 0 0.890835 -2.176986 0.690386 19 16 0 1.871982 -0.274483 -0.475780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398224 0.000000 3 C 2.420699 1.398014 0.000000 4 C 2.799640 2.431961 1.411164 0.000000 5 C 2.425190 2.806546 2.434106 1.401419 0.000000 6 C 1.398882 2.424345 2.798546 2.421168 1.397115 7 H 4.477492 3.267386 2.180344 2.874643 4.202067 8 H 1.088749 2.158028 3.406730 3.888339 3.410303 9 H 2.159044 1.089407 2.161276 3.421346 3.895935 10 C 3.814739 2.540057 1.503614 2.496712 3.791407 11 C 4.278345 3.769239 2.480368 1.480950 2.520995 12 H 3.410495 3.894705 3.422427 2.163583 1.088171 13 H 2.159425 3.410330 3.888024 3.408098 2.156737 14 H 4.830978 4.191800 2.869111 2.159002 3.235932 15 O 4.635517 3.508158 2.398058 2.904413 4.207857 16 O 6.417583 5.587519 4.251120 3.861335 5.000690 17 H 4.086953 2.698531 2.195753 3.445337 4.618174 18 H 4.848500 4.599455 3.432341 2.175695 2.676533 19 S 5.053024 4.285285 3.026937 2.674823 3.799978 6 7 8 9 10 6 C 0.000000 7 H 4.848799 0.000000 8 H 2.159493 5.376008 0.000000 9 H 3.410536 3.500521 2.484002 0.000000 10 C 4.300131 1.106915 4.694220 2.765604 0.000000 11 C 3.792186 2.870077 5.366643 4.639663 2.810450 12 H 2.158114 4.962171 4.307334 4.984090 4.659142 13 H 1.089488 5.921066 2.485621 4.308036 5.389383 14 H 4.447772 2.508875 5.904003 4.961298 2.883882 15 O 4.916647 2.078808 5.548412 3.805300 1.431228 16 O 6.170870 3.635856 7.457402 6.157621 3.632373 17 H 4.867755 1.803707 4.778392 2.469712 1.108919 18 H 4.065121 3.945504 5.918669 5.554748 3.907942 19 S 4.855220 3.086622 6.073213 4.914651 2.717661 11 12 13 14 15 11 C 0.000000 12 H 2.751742 0.000000 13 H 4.673358 2.482936 0.000000 14 H 1.107734 3.460798 5.342636 0.000000 15 O 2.721623 4.906749 5.964852 3.031892 0.000000 16 O 2.641690 5.185525 7.079761 2.793347 2.580382 17 H 3.905048 5.570901 5.938755 3.976306 1.992474 18 H 1.103690 2.449571 4.757647 1.750111 3.692785 19 S 1.844728 4.147203 5.781678 2.463916 1.698825 16 17 18 19 16 O 0.000000 17 H 4.453049 0.000000 18 H 2.982229 4.995051 0.000000 19 S 1.459033 3.582757 2.437644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150975 0.7119811 0.5849081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3669175995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765064679997E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-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=9.53D-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 -0.000391491 0.000167704 0.000723750 2 6 -0.000149676 0.000008771 0.000237591 3 6 -0.000044644 -0.000104534 -0.000349761 4 6 -0.000076403 -0.000136991 -0.000612209 5 6 -0.000315779 0.000015821 -0.000220744 6 6 -0.000443826 0.000120467 0.000530131 7 1 0.000006601 -0.000013617 -0.000036989 8 1 -0.000025970 0.000019219 0.000113107 9 1 -0.000005700 0.000001727 0.000032553 10 6 0.000025203 -0.000147056 -0.000428619 11 6 -0.000050917 -0.000376998 -0.000857743 12 1 -0.000031903 0.000001486 -0.000035546 13 1 -0.000041464 0.000024827 0.000083428 14 1 -0.000025468 -0.000094205 -0.000081466 15 8 -0.000038773 -0.000209158 -0.000671526 16 8 0.000046763 0.000572187 0.001602949 17 1 0.000002502 -0.000011440 -0.000034334 18 1 -0.000017655 -0.000003813 -0.000127028 19 16 0.001578597 0.000165604 0.000132456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602949 RMS 0.000398256 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 = 0.012804534 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.87707 # 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 -3.156198 0.278232 -0.376472 2 6 0 -2.138428 1.195069 -0.096501 3 6 0 -0.874395 0.738315 0.288663 4 6 0 -0.628082 -0.647116 0.393298 5 6 0 -1.656649 -1.560581 0.124908 6 6 0 -2.915581 -1.095127 -0.262728 7 1 0 0.626828 1.654322 1.577084 8 1 0 -4.137053 0.634573 -0.686781 9 1 0 -2.329137 2.263651 -0.189113 10 6 0 0.275752 1.676803 0.527551 11 6 0 0.745106 -1.089630 0.727750 12 1 0 -1.475154 -2.629880 0.213174 13 1 0 -3.712087 -1.805846 -0.480474 14 1 0 1.026361 -0.827700 1.766919 15 8 0 1.360444 1.337103 -0.342116 16 8 0 3.214988 -0.401615 0.101079 17 1 0 0.057120 2.725997 0.242736 18 1 0 0.887901 -2.182524 0.667532 19 16 0 1.880520 -0.273549 -0.475343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398152 0.000000 3 C 2.420889 1.398125 0.000000 4 C 2.800033 2.432014 1.411041 0.000000 5 C 2.425131 2.806197 2.433857 1.401571 0.000000 6 C 1.398910 2.424169 2.798568 2.421515 1.397075 7 H 4.474515 3.264726 2.180084 2.876241 4.202223 8 H 1.088736 2.158028 3.406932 3.888723 3.410270 9 H 2.158940 1.089410 2.161294 3.421309 3.895587 10 C 3.814648 2.539641 1.503551 2.497106 3.791695 11 C 4.279080 3.770147 2.481324 1.480988 2.520643 12 H 3.410382 3.894363 3.422185 2.163638 1.088178 13 H 2.159446 3.410180 3.888036 3.408404 2.156726 14 H 4.828147 4.192829 2.872371 2.157922 3.229839 15 O 4.639228 3.510357 2.398111 2.903824 4.209220 16 O 6.425127 5.589947 4.249434 3.861975 5.007656 17 H 4.086610 2.698009 2.195611 3.445295 4.617969 18 H 4.847680 4.598973 3.432278 2.175061 2.675068 19 S 5.067817 4.295615 3.032678 2.680891 3.811604 6 7 8 9 10 6 C 0.000000 7 H 4.846961 0.000000 8 H 2.159555 5.372106 0.000000 9 H 3.410385 3.496922 2.483974 0.000000 10 C 4.300319 1.106923 4.694006 2.764678 0.000000 11 C 3.792322 2.874826 5.367425 4.640701 2.813099 12 H 2.157957 4.963160 4.307235 4.983750 4.659617 13 H 1.089475 5.918825 2.485720 4.307928 5.389603 14 H 4.441834 2.521129 5.900824 4.964058 2.893438 15 O 4.920004 2.078978 5.552910 3.807218 1.431179 16 O 6.180388 3.619950 7.466385 6.158342 3.625026 17 H 4.867590 1.803757 4.777984 2.468700 1.108930 18 H 4.063778 3.951814 5.917800 5.554426 3.910081 19 S 4.870604 3.082350 6.089382 4.923467 2.717527 11 12 13 14 15 11 C 0.000000 12 H 2.750766 0.000000 13 H 4.673258 2.482750 0.000000 14 H 1.107964 3.452471 5.334832 0.000000 15 O 2.722552 4.907740 5.968906 3.040725 0.000000 16 O 2.639394 5.193762 7.091857 2.783282 2.580484 17 H 3.907374 5.570830 5.938649 3.986392 1.992419 18 H 1.103827 2.447569 4.756016 1.750250 3.691946 19 S 1.844610 4.157752 5.798726 2.462602 1.697771 16 17 18 19 16 O 0.000000 17 H 4.446814 0.000000 18 H 2.984601 4.996422 0.000000 19 S 1.459270 3.582973 2.436318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231253 0.7100836 0.5832865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3129926839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767098380194E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-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=5.64D-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=9.98D-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 -0.000351381 0.000160087 0.000686929 2 6 -0.000135550 0.000014679 0.000265300 3 6 -0.000042047 -0.000092521 -0.000298653 4 6 -0.000066266 -0.000121227 -0.000562755 5 6 -0.000281114 0.000018221 -0.000228980 6 6 -0.000388756 0.000117368 0.000466305 7 1 0.000010805 -0.000012616 -0.000036958 8 1 -0.000021901 0.000017655 0.000106939 9 1 -0.000005237 0.000001770 0.000036491 10 6 0.000035811 -0.000137702 -0.000410290 11 6 -0.000042844 -0.000352867 -0.000800166 12 1 -0.000028569 0.000002201 -0.000037179 13 1 -0.000036521 0.000022494 0.000072175 14 1 -0.000023414 -0.000088766 -0.000078212 15 8 -0.000077654 -0.000226683 -0.000707055 16 8 -0.000008935 0.000558484 0.001534174 17 1 0.000003213 -0.000010711 -0.000032439 18 1 -0.000016688 -0.000001319 -0.000118988 19 16 0.001477048 0.000131453 0.000143365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534174 RMS 0.000377242 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 = 0.013504509 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.14634 # 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 -3.161864 0.280759 -0.365380 2 6 0 -2.140692 1.195673 -0.091952 3 6 0 -0.874587 0.736808 0.284197 4 6 0 -0.628900 -0.648943 0.384334 5 6 0 -1.660642 -1.560587 0.121186 6 6 0 -2.922065 -1.093095 -0.255579 7 1 0 0.629332 1.651930 1.569806 8 1 0 -4.144678 0.638845 -0.667327 9 1 0 -2.330574 2.264647 -0.181729 10 6 0 0.276473 1.674636 0.520880 11 6 0 0.744080 -1.095221 0.714782 12 1 0 -1.479799 -2.630287 0.205943 13 1 0 -3.721207 -1.802494 -0.467840 14 1 0 1.023090 -0.843581 1.757336 15 8 0 1.359150 1.334346 -0.351040 16 8 0 3.215946 -0.394846 0.120338 17 1 0 0.057742 2.723921 0.236466 18 1 0 0.884987 -2.187917 0.644877 19 16 0 1.888906 -0.272776 -0.474831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398079 0.000000 3 C 2.421067 1.398237 0.000000 4 C 2.800415 2.432072 1.410921 0.000000 5 C 2.425071 2.805859 2.433614 1.401725 0.000000 6 C 1.398940 2.424000 2.798583 2.421852 1.397029 7 H 4.471937 3.262306 2.179911 2.877935 4.202707 8 H 1.088724 2.158025 3.407123 3.889098 3.410233 9 H 2.158838 1.089413 2.161314 3.421276 3.895251 10 C 3.814513 2.539223 1.503489 2.497471 3.791943 11 C 4.279774 3.771064 2.482301 1.481024 2.520240 12 H 3.410270 3.894033 3.421949 2.163695 1.088185 13 H 2.159469 3.410033 3.888041 3.408701 2.156711 14 H 4.825339 4.193798 2.875577 2.156870 3.223895 15 O 4.642179 3.512158 2.397949 2.902852 4.209843 16 O 6.431860 5.591815 4.247347 3.862266 5.013987 17 H 4.086211 2.697501 2.195480 3.445222 4.617699 18 H 4.846853 4.598514 3.432231 2.174437 2.673579 19 S 5.082191 4.305880 3.038467 2.686822 3.822693 6 7 8 9 10 6 C 0.000000 7 H 4.845577 0.000000 8 H 2.159614 5.368638 0.000000 9 H 3.410241 3.493471 2.483950 0.000000 10 C 4.300449 1.106920 4.693748 2.763778 0.000000 11 C 3.792390 2.879422 5.368162 4.641761 2.815734 12 H 2.157799 4.964468 4.307134 4.983421 4.660047 13 H 1.089463 5.917114 2.485812 4.307825 5.389754 14 H 4.436026 2.533335 5.897660 4.966701 2.903045 15 O 4.922437 2.079218 5.556607 3.808963 1.431165 16 O 6.189026 3.602891 7.474471 6.158575 3.617139 17 H 4.867337 1.803795 4.777522 2.467767 1.108934 18 H 4.062401 3.957939 5.916924 5.554137 3.912157 19 S 4.885329 3.077591 6.105100 4.932387 2.717314 11 12 13 14 15 11 C 0.000000 12 H 2.749724 0.000000 13 H 4.673074 2.482566 0.000000 14 H 1.108191 3.444356 5.327220 0.000000 15 O 2.723432 4.907971 5.971887 3.049844 0.000000 16 O 2.637046 5.201398 7.102923 2.773039 2.580696 17 H 3.909692 5.570683 5.938429 3.996500 1.992422 18 H 1.103959 2.445520 4.754337 1.750393 3.690936 19 S 1.844512 4.167672 5.814934 2.461306 1.696704 16 17 18 19 16 O 0.000000 17 H 4.440096 0.000000 18 H 2.987241 4.997728 0.000000 19 S 1.459508 3.583196 2.435029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308262 0.7083129 0.5817905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2659261253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769022877379E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-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=2.60D-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=5.78D-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=9.79D-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 -0.000315316 0.000152579 0.000652240 2 6 -0.000121235 0.000019120 0.000285843 3 6 -0.000038456 -0.000082509 -0.000255418 4 6 -0.000057255 -0.000107889 -0.000518375 5 6 -0.000251325 0.000020022 -0.000234710 6 6 -0.000341334 0.000114557 0.000410415 7 1 0.000014017 -0.000011593 -0.000036988 8 1 -0.000018230 0.000016187 0.000101237 9 1 -0.000004545 0.000001614 0.000039441 10 6 0.000045027 -0.000129420 -0.000393478 11 6 -0.000035946 -0.000331493 -0.000746124 12 1 -0.000025783 0.000002914 -0.000038347 13 1 -0.000032319 0.000020517 0.000062429 14 1 -0.000021685 -0.000083690 -0.000074976 15 8 -0.000106141 -0.000241228 -0.000727686 16 8 -0.000057944 0.000549766 0.001462615 17 1 0.000003866 -0.000010142 -0.000030907 18 1 -0.000015794 0.000000740 -0.000111399 19 16 0.001380399 0.000099949 0.000154190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462615 RMS 0.000357668 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 = 0.014226369 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.41563 # 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 -3.167227 0.283331 -0.354261 2 6 0 -2.142869 1.196348 -0.086861 3 6 0 -0.874733 0.735376 0.280173 4 6 0 -0.629644 -0.650694 0.375603 5 6 0 -1.664371 -1.560539 0.117176 6 6 0 -2.928123 -1.091026 -0.248940 7 1 0 0.632580 1.649637 1.562251 8 1 0 -4.151914 0.643147 -0.647889 9 1 0 -2.332008 2.265720 -0.173437 10 6 0 0.277378 1.672495 0.514133 11 6 0 0.743105 -1.100768 0.702014 12 1 0 -1.484128 -2.630641 0.198129 13 1 0 -3.729691 -1.799126 -0.456280 14 1 0 1.019953 -0.859398 1.747806 15 8 0 1.357470 1.331285 -0.360654 16 8 0 3.216402 -0.387804 0.139754 17 1 0 0.058525 2.721861 0.230122 18 1 0 0.882092 -2.193175 0.622446 19 16 0 1.897122 -0.272164 -0.474240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398003 0.000000 3 C 2.421235 1.398348 0.000000 4 C 2.800791 2.432137 1.410804 0.000000 5 C 2.425012 2.805533 2.433377 1.401878 0.000000 6 C 1.398971 2.423835 2.798592 2.422180 1.396980 7 H 4.469713 3.260085 2.179814 2.879734 4.203505 8 H 1.088712 2.158019 3.407304 3.889467 3.410194 9 H 2.158739 1.089415 2.161333 3.421251 3.894926 10 C 3.814340 2.538800 1.503426 2.497817 3.792160 11 C 4.280437 3.771990 2.483299 1.481064 2.519795 12 H 3.410160 3.893714 3.421720 2.163754 1.088191 13 H 2.159491 3.409889 3.888039 3.408991 2.156692 14 H 4.822550 4.194703 2.878730 2.155845 3.218098 15 O 4.644473 3.513623 2.397603 2.901541 4.209810 16 O 6.437794 5.593091 4.244836 3.862228 5.019737 17 H 4.085756 2.696998 2.195358 3.445123 4.617367 18 H 4.846031 4.598083 3.432200 2.173827 2.672078 19 S 5.096136 4.316030 3.044250 2.692595 3.833265 6 7 8 9 10 6 C 0.000000 7 H 4.844611 0.000000 8 H 2.159672 5.365550 0.000000 9 H 3.410102 3.490122 2.483929 0.000000 10 C 4.300532 1.106907 4.693451 2.762890 0.000000 11 C 3.792404 2.883912 5.368863 4.642841 2.818366 12 H 2.157640 4.966092 4.307032 4.983103 4.660445 13 H 1.089452 5.915898 2.485898 4.307725 5.389848 14 H 4.430345 2.545534 5.894507 4.969223 2.912705 15 O 4.924062 2.079514 5.559618 3.810573 1.431180 16 O 6.196838 3.584801 7.481666 6.158257 3.608719 17 H 4.866999 1.803821 4.777002 2.466895 1.108931 18 H 4.061008 3.963924 5.916054 5.553882 3.914182 19 S 4.899418 3.072407 6.120359 4.941343 2.717011 11 12 13 14 15 11 C 0.000000 12 H 2.748632 0.000000 13 H 4.672821 2.482382 0.000000 14 H 1.108416 3.436456 5.319794 0.000000 15 O 2.724259 4.907523 5.973929 3.059185 0.000000 16 O 2.634701 5.208522 7.113037 2.762719 2.580950 17 H 3.912010 5.570465 5.938102 4.006635 1.992480 18 H 1.104084 2.443444 4.752627 1.750544 3.689755 19 S 1.844428 4.177002 5.830349 2.460033 1.695634 16 17 18 19 16 O 0.000000 17 H 4.432874 0.000000 18 H 2.990210 4.998976 0.000000 19 S 1.459747 3.583400 2.433782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382064 0.7066629 0.5804145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2253292645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770846364125E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-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=4.10D-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 -0.000282814 0.000145027 0.000619260 2 6 -0.000107154 0.000022136 0.000299776 3 6 -0.000034282 -0.000074180 -0.000219177 4 6 -0.000049310 -0.000096531 -0.000478492 5 6 -0.000225789 0.000021364 -0.000237661 6 6 -0.000300472 0.000111712 0.000361983 7 1 0.000016338 -0.000010553 -0.000036974 8 1 -0.000014919 0.000014789 0.000095898 9 1 -0.000003710 0.000001291 0.000041485 10 6 0.000052643 -0.000121886 -0.000377802 11 6 -0.000029964 -0.000312338 -0.000695963 12 1 -0.000023449 0.000003606 -0.000039016 13 1 -0.000028711 0.000018844 0.000054084 14 1 -0.000020213 -0.000078980 -0.000071882 15 8 -0.000125758 -0.000252296 -0.000735210 16 8 -0.000100816 0.000542638 0.001389516 17 1 0.000004424 -0.000009677 -0.000029662 18 1 -0.000014954 0.000002510 -0.000104327 19 16 0.001288910 0.000072523 0.000164164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389516 RMS 0.000339214 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014977523 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.68492 # 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 -3.172299 0.285939 -0.343124 2 6 0 -2.144940 1.197079 -0.081295 3 6 0 -0.874821 0.734003 0.276533 4 6 0 -0.630317 -0.652382 0.367088 5 6 0 -1.667869 -1.560443 0.112910 6 6 0 -2.933799 -1.088927 -0.242760 7 1 0 0.636463 1.647467 1.554447 8 1 0 -4.158778 0.647471 -0.628471 9 1 0 -2.333397 2.266851 -0.164351 10 6 0 0.278453 1.670382 0.507306 11 6 0 0.742178 -1.106283 0.689439 12 1 0 -1.488188 -2.630946 0.189799 13 1 0 -3.737611 -1.795743 -0.445685 14 1 0 1.016929 -0.875164 1.738332 15 8 0 1.355483 1.327945 -0.370834 16 8 0 3.216367 -0.380475 0.159257 17 1 0 0.059456 2.719809 0.223667 18 1 0 0.879213 -2.198312 0.600232 19 16 0 1.905161 -0.271702 -0.473569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397926 0.000000 3 C 2.421393 1.398457 0.000000 4 C 2.801163 2.432208 1.410690 0.000000 5 C 2.424954 2.805216 2.433142 1.402032 0.000000 6 C 1.399004 2.423673 2.798594 2.422501 1.396928 7 H 4.467796 3.258021 2.179784 2.881642 4.204599 8 H 1.088701 2.158012 3.407477 3.889832 3.410155 9 H 2.158641 1.089416 2.161353 3.421233 3.894609 10 C 3.814132 2.538366 1.503364 2.498151 3.792354 11 C 4.281074 3.772924 2.484316 1.481107 2.519320 12 H 3.410052 3.893403 3.421495 2.163813 1.088198 13 H 2.159513 3.409746 3.888031 3.409274 2.156670 14 H 4.819777 4.195551 2.881839 2.154847 3.212436 15 O 4.646220 3.514814 2.397104 2.899936 4.209210 16 O 6.442945 5.593760 4.241890 3.861879 5.024961 17 H 4.085244 2.696493 2.195243 3.445001 4.616977 18 H 4.845222 4.597680 3.432185 2.173232 2.670578 19 S 5.109656 4.326027 3.049983 2.698198 3.843352 6 7 8 9 10 6 C 0.000000 7 H 4.844024 0.000000 8 H 2.159728 5.362785 0.000000 9 H 3.409967 3.486828 2.483912 0.000000 10 C 4.300575 1.106887 4.693118 2.762003 0.000000 11 C 3.792374 2.888347 5.369535 4.643937 2.821007 12 H 2.157480 4.968020 4.306929 4.982792 4.660822 13 H 1.089441 5.915129 2.485978 4.307626 5.389897 14 H 4.424780 2.557779 5.891360 4.971635 2.922426 15 O 4.924999 2.079854 5.562059 3.812089 1.431219 16 O 6.203874 3.565811 7.487987 6.157348 3.599790 17 H 4.866580 1.803837 4.776424 2.466065 1.108922 18 H 4.059610 3.969820 5.915197 5.553660 3.916165 19 S 4.912908 3.066863 6.135163 4.950277 2.716613 11 12 13 14 15 11 C 0.000000 12 H 2.747503 0.000000 13 H 4.672512 2.482198 0.000000 14 H 1.108640 3.428752 5.312537 0.000000 15 O 2.725030 4.906485 5.975169 3.068695 0.000000 16 O 2.632395 5.215208 7.122271 2.752403 2.581198 17 H 3.914337 5.570183 5.937674 4.016814 1.992588 18 H 1.104204 2.441356 4.750902 1.750703 3.688400 19 S 1.844354 4.185799 5.845028 2.458786 1.694570 16 17 18 19 16 O 0.000000 17 H 4.425155 0.000000 18 H 2.993539 5.000172 0.000000 19 S 1.459986 3.583560 2.432580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452727 0.7051261 0.5791515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907183427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772574967194E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.10D-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 -0.000253500 0.000137287 0.000587633 2 6 -0.000093506 0.000023838 0.000307747 3 6 -0.000029871 -0.000067169 -0.000189127 4 6 -0.000042357 -0.000086870 -0.000442581 5 6 -0.000203843 0.000022338 -0.000237800 6 6 -0.000265231 0.000108689 0.000320401 7 1 0.000017873 -0.000009503 -0.000036839 8 1 -0.000011915 0.000013439 0.000090846 9 1 -0.000002794 0.000000843 0.000042696 10 6 0.000058548 -0.000114852 -0.000362926 11 6 -0.000024730 -0.000294964 -0.000649662 12 1 -0.000021492 0.000004263 -0.000039186 13 1 -0.000025581 0.000017422 0.000047014 14 1 -0.000018953 -0.000074622 -0.000069016 15 8 -0.000137753 -0.000259673 -0.000731342 16 8 -0.000138268 0.000534971 0.001315545 17 1 0.000004864 -0.000009278 -0.000028639 18 1 -0.000014156 0.000004116 -0.000097778 19 16 0.001202665 0.000049723 0.000173013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315545 RMS 0.000321593 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 = 0.015785493 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.95422 # 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 -3.177097 0.288572 -0.331974 2 6 0 -2.146892 1.197851 -0.075326 3 6 0 -0.874841 0.732678 0.273217 4 6 0 -0.630925 -0.654019 0.358762 5 6 0 -1.671165 -1.560304 0.108426 6 6 0 -2.939134 -1.086801 -0.236980 7 1 0 0.640870 1.645442 1.546420 8 1 0 -4.165289 0.651806 -0.609074 9 1 0 -2.334711 2.268025 -0.154587 10 6 0 0.279680 1.668298 0.500398 11 6 0 0.741293 -1.111778 0.677040 12 1 0 -1.492027 -2.631204 0.181028 13 1 0 -3.745040 -1.792347 -0.435933 14 1 0 1.013997 -0.890902 1.728904 15 8 0 1.353264 1.324352 -0.381464 16 8 0 3.215852 -0.372861 0.178793 17 1 0 0.060522 2.717760 0.217065 18 1 0 0.876350 -2.203339 0.578200 19 16 0 1.913021 -0.271373 -0.472817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397848 0.000000 3 C 2.421543 1.398565 0.000000 4 C 2.801534 2.432285 1.410581 0.000000 5 C 2.424898 2.804906 2.432910 1.402184 0.000000 6 C 1.399036 2.423512 2.798591 2.422817 1.396874 7 H 4.466132 3.256074 2.179808 2.883663 4.205964 8 H 1.088690 2.158003 3.407642 3.890195 3.410116 9 H 2.158544 1.089417 2.161372 3.421221 3.894300 10 C 3.813895 2.537919 1.503301 2.498483 3.792533 11 C 4.281691 3.773865 2.485353 1.481157 2.518819 12 H 3.409945 3.893100 3.421274 2.163873 1.088204 13 H 2.159534 3.409603 3.888017 3.409552 2.156647 14 H 4.817017 4.196350 2.884917 2.153873 3.206889 15 O 4.647522 3.515795 2.396485 2.898084 4.208135 16 O 6.447339 5.593813 4.238502 3.861234 5.029703 17 H 4.084676 2.695977 2.195133 3.444861 4.616532 18 H 4.844427 4.597302 3.432183 2.172653 2.669085 19 S 5.122761 4.335841 3.055628 2.703627 3.852996 6 7 8 9 10 6 C 0.000000 7 H 4.843769 0.000000 8 H 2.159783 5.360283 0.000000 9 H 3.409834 3.483550 2.483896 0.000000 10 C 4.300588 1.106862 4.692753 2.761108 0.000000 11 C 3.792308 2.892779 5.370183 4.645048 2.823670 12 H 2.157320 4.970236 4.306825 4.982489 4.661186 13 H 1.089431 5.914754 2.486055 4.307528 5.389911 14 H 4.419313 2.570129 5.888216 4.973952 2.932227 15 O 4.925365 2.080226 5.564041 3.813548 1.431280 16 O 6.210188 3.546051 7.493458 6.155824 3.590385 17 H 4.866084 1.803844 4.775788 2.465264 1.108909 18 H 4.058213 3.975678 5.914355 5.553466 3.918117 19 S 4.925845 3.061024 6.149527 4.959137 2.716114 11 12 13 14 15 11 C 0.000000 12 H 2.746343 0.000000 13 H 4.672158 2.482013 0.000000 14 H 1.108860 3.421217 5.305426 0.000000 15 O 2.725743 4.904947 5.975741 3.078329 0.000000 16 O 2.630151 5.221517 7.130697 2.742148 2.581406 17 H 3.916681 5.569840 5.937151 4.027060 1.992738 18 H 1.104316 2.439267 4.749170 1.750873 3.686870 19 S 1.844288 4.194123 5.859042 2.457567 1.693521 16 17 18 19 16 O 0.000000 17 H 4.416957 0.000000 18 H 2.997240 5.001321 0.000000 19 S 1.460227 3.583659 2.431422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520324 0.7036944 0.5779935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615559152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774213039675E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-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=1.01D-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 -0.000226992 0.000129365 0.000557078 2 6 -0.000080476 0.000024363 0.000310379 3 6 -0.000025471 -0.000061238 -0.000164492 4 6 -0.000036286 -0.000078581 -0.000410116 5 6 -0.000184977 0.000023013 -0.000235266 6 6 -0.000234716 0.000105334 0.000284988 7 1 0.000018726 -0.000008446 -0.000036516 8 1 -0.000009176 0.000012122 0.000086025 9 1 -0.000001842 0.000000307 0.000043157 10 6 0.000062739 -0.000108135 -0.000348556 11 6 -0.000020105 -0.000278991 -0.000606973 12 1 -0.000019841 0.000004870 -0.000038886 13 1 -0.000022838 0.000016197 0.000041079 14 1 -0.000017873 -0.000070586 -0.000066431 15 8 -0.000143255 -0.000263342 -0.000717731 16 8 -0.000170806 0.000525465 0.001241112 17 1 0.000005174 -0.000008916 -0.000027778 18 1 -0.000013393 0.000005652 -0.000091716 19 16 0.001121409 0.000031546 0.000180644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241112 RMS 0.000304560 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 = 0.016675708 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.22353 # 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 -3.181640 0.291220 -0.320814 2 6 0 -2.148717 1.198649 -0.069019 3 6 0 -0.874787 0.731386 0.270166 4 6 0 -0.631469 -0.655615 0.350599 5 6 0 -1.674288 -1.560129 0.103761 6 6 0 -2.944171 -1.084654 -0.231539 7 1 0 0.645696 1.643581 1.538194 8 1 0 -4.171468 0.656140 -0.589689 9 1 0 -2.335925 2.269222 -0.144253 10 6 0 0.281040 1.666243 0.493401 11 6 0 0.740447 -1.117268 0.664787 12 1 0 -1.495686 -2.631418 0.171888 13 1 0 -3.752045 -1.788939 -0.426893 14 1 0 1.011138 -0.906646 1.719502 15 8 0 1.350882 1.320538 -0.392436 16 8 0 3.214870 -0.364978 0.198323 17 1 0 0.061703 2.715708 0.210283 18 1 0 0.873501 -2.208266 0.556301 19 16 0 1.920708 -0.271159 -0.471985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397769 0.000000 3 C 2.421688 1.398670 0.000000 4 C 2.801903 2.432368 1.410477 0.000000 5 C 2.424843 2.804602 2.432680 1.402336 0.000000 6 C 1.399067 2.423352 2.798582 2.423128 1.396820 7 H 4.464671 3.254204 2.179877 2.885799 4.207574 8 H 1.088678 2.157993 3.407802 3.890557 3.410077 9 H 2.158449 1.089418 2.161390 3.421216 3.893995 10 C 3.813631 2.537455 1.503239 2.498818 3.792704 11 C 4.282290 3.774813 2.486408 1.481213 2.518297 12 H 3.409840 3.892802 3.421056 2.163934 1.088210 13 H 2.159554 3.409460 3.888000 3.409825 2.156622 14 H 4.814265 4.197113 2.887981 2.152921 3.201433 15 O 4.648481 3.516625 2.395776 2.896031 4.206674 16 O 6.451003 5.593252 4.234675 3.860309 5.034004 17 H 4.084052 2.695447 2.195025 3.444705 4.616037 18 H 4.843648 4.596945 3.432191 2.172090 2.667603 19 S 5.135472 4.345450 3.061156 2.708885 3.862244 6 7 8 9 10 6 C 0.000000 7 H 4.843797 0.000000 8 H 2.159836 5.357984 0.000000 9 H 3.409702 3.480247 2.483881 0.000000 10 C 4.300577 1.106833 4.692357 2.760197 0.000000 11 C 3.792212 2.897258 5.370809 4.646172 2.826369 12 H 2.157161 4.972719 4.306721 4.982190 4.661547 13 H 1.089422 5.914718 2.486128 4.307430 5.389898 14 H 4.413923 2.582650 5.885071 4.976198 2.942130 15 O 4.925274 2.080619 5.565670 3.814989 1.431357 16 O 6.215827 3.525651 7.498109 6.153673 3.580544 17 H 4.865516 1.803844 4.775093 2.464481 1.108892 18 H 4.056824 3.981549 5.913529 5.553295 3.920049 19 S 4.938283 3.054948 6.163469 4.967883 2.715513 11 12 13 14 15 11 C 0.000000 12 H 2.745158 0.000000 13 H 4.671765 2.481827 0.000000 14 H 1.109079 3.413812 5.298430 0.000000 15 O 2.726399 4.902996 5.975776 3.088051 0.000000 16 O 2.627984 5.227503 7.138379 2.732000 2.581552 17 H 3.919052 5.569443 5.936540 4.037402 1.992925 18 H 1.104423 2.437187 4.747439 1.751055 3.685166 19 S 1.844226 4.202041 5.872462 2.456375 1.692492 16 17 18 19 16 O 0.000000 17 H 4.408314 0.000000 18 H 3.001311 5.002426 0.000000 19 S 1.460469 3.583680 2.430308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584929 0.7023597 0.5769317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1372819255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775763496497E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-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=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.45D-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=5.54D-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 -0.000202969 0.000121261 0.000527340 2 6 -0.000068154 0.000023878 0.000308311 3 6 -0.000021281 -0.000056149 -0.000144516 4 6 -0.000031009 -0.000071420 -0.000380589 5 6 -0.000168693 0.000023437 -0.000230280 6 6 -0.000208157 0.000101584 0.000255002 7 1 0.000018997 -0.000007391 -0.000035966 8 1 -0.000006659 0.000010830 0.000081385 9 1 -0.000000890 -0.000000284 0.000042953 10 6 0.000065277 -0.000101607 -0.000334418 11 6 -0.000015972 -0.000264094 -0.000567517 12 1 -0.000018442 0.000005417 -0.000038156 13 1 -0.000020405 0.000015118 0.000036138 14 1 -0.000016945 -0.000066824 -0.000064153 15 8 -0.000143316 -0.000263435 -0.000695959 16 8 -0.000198833 0.000513377 0.001166470 17 1 0.000005353 -0.000008569 -0.000027024 18 1 -0.000012658 0.000007193 -0.000086087 19 16 0.001044755 0.000017679 0.000187066 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166470 RMS 0.000287920 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 43 Maximum DWI gradient std dev = 0.017675236 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.49284 # 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 -3.185943 0.293872 -0.309641 2 6 0 -2.150408 1.199462 -0.062437 3 6 0 -0.874654 0.730118 0.267321 4 6 0 -0.631956 -0.657179 0.342570 5 6 0 -1.677267 -1.559922 0.098949 6 6 0 -2.948950 -1.082492 -0.226375 7 1 0 0.650841 1.641902 1.529791 8 1 0 -4.177336 0.660465 -0.570306 9 1 0 -2.337018 2.270427 -0.133453 10 6 0 0.282513 1.664221 0.486312 11 6 0 0.739635 -1.122762 0.652647 12 1 0 -1.499205 -2.631592 0.162449 13 1 0 -3.758690 -1.785523 -0.418439 14 1 0 1.008335 -0.922433 1.710100 15 8 0 1.348401 1.316535 -0.403654 16 8 0 3.213431 -0.356848 0.217818 17 1 0 0.062982 2.713651 0.203291 18 1 0 0.870665 -2.213101 0.534473 19 16 0 1.928230 -0.271038 -0.471075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397690 0.000000 3 C 2.421828 1.398775 0.000000 4 C 2.802272 2.432456 1.410376 0.000000 5 C 2.424789 2.804301 2.432452 1.402487 0.000000 6 C 1.399098 2.423191 2.798570 2.423437 1.396765 7 H 4.463363 3.252374 2.179980 2.888050 4.209403 8 H 1.088668 2.157982 3.407958 3.890919 3.410039 9 H 2.158353 1.089419 2.161407 3.421215 3.893695 10 C 3.813343 2.536973 1.503177 2.499163 3.792873 11 C 4.282874 3.775767 2.487483 1.481275 2.517758 12 H 3.409734 3.892507 3.420841 2.163994 1.088216 13 H 2.159573 3.409317 3.887979 3.410096 2.156596 14 H 4.811519 4.197854 2.891053 2.151988 3.196037 15 O 4.649189 3.517357 2.395009 2.893823 4.204911 16 O 6.453964 5.592085 4.230413 3.859115 5.037901 17 H 4.083374 2.694898 2.194917 3.444537 4.615493 18 H 4.842882 4.596604 3.432208 2.171541 2.666136 19 S 5.147810 4.354841 3.066546 2.713978 3.871144 6 7 8 9 10 6 C 0.000000 7 H 4.844061 0.000000 8 H 2.159889 5.355831 0.000000 9 H 3.409569 3.476885 2.483867 0.000000 10 C 4.300547 1.106803 4.691932 2.759264 0.000000 11 C 3.792091 2.901833 5.371417 4.647309 2.829117 12 H 2.157001 4.975446 4.306617 4.981895 4.661911 13 H 1.089413 5.914964 2.486198 4.307331 5.389863 14 H 4.408588 2.595405 5.881921 4.978396 2.952161 15 O 4.924833 2.081024 5.567043 3.816442 1.431448 16 O 6.220837 3.504732 7.501967 6.150891 3.570307 17 H 4.864878 1.803837 4.774340 2.463705 1.108872 18 H 4.055444 3.987483 5.912718 5.553141 3.921972 19 S 4.950274 3.048692 6.177012 4.976482 2.714811 11 12 13 14 15 11 C 0.000000 12 H 2.743951 0.000000 13 H 4.671338 2.481639 0.000000 14 H 1.109297 3.406494 5.291514 0.000000 15 O 2.727001 4.900718 5.975396 3.097834 0.000000 16 O 2.625903 5.233208 7.145377 2.721992 2.581623 17 H 3.921459 5.568996 5.935847 4.047873 1.993143 18 H 1.104524 2.435123 4.745713 1.751249 3.683292 19 S 1.844165 4.209618 5.885363 2.455209 1.691488 16 17 18 19 16 O 0.000000 17 H 4.399262 0.000000 18 H 3.005744 5.003490 0.000000 19 S 1.460712 3.583613 2.429235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646611 0.7011137 0.5759576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173398248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777228157804E-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=4.59D-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=6.62D-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 -0.000181128 0.000113012 0.000498190 2 6 -0.000056602 0.000022555 0.000302169 3 6 -0.000017458 -0.000051705 -0.000128460 4 6 -0.000026426 -0.000065164 -0.000353522 5 6 -0.000154563 0.000023649 -0.000223105 6 6 -0.000184872 0.000097404 0.000229700 7 1 0.000018785 -0.000006353 -0.000035167 8 1 -0.000004330 0.000009558 0.000076882 9 1 0.000000039 -0.000000898 0.000042167 10 6 0.000066280 -0.000095183 -0.000320276 11 6 -0.000012237 -0.000249987 -0.000530852 12 1 -0.000017243 0.000005895 -0.000037044 13 1 -0.000018224 0.000014143 0.000032049 14 1 -0.000016146 -0.000063291 -0.000062185 15 8 -0.000138938 -0.000260185 -0.000667523 16 8 -0.000222657 0.000498329 0.001091789 17 1 0.000005407 -0.000008224 -0.000026322 18 1 -0.000011946 0.000008793 -0.000080821 19 16 0.000972259 0.000007652 0.000192332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091789 RMS 0.000271530 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 = 0.018814101 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.76216 # 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 -3.190026 0.296518 -0.298450 2 6 0 -2.151962 1.200275 -0.055635 3 6 0 -0.874440 0.728866 0.264630 4 6 0 -0.632390 -0.658720 0.334646 5 6 0 -1.680125 -1.559688 0.094024 6 6 0 -2.953505 -1.080320 -0.221425 7 1 0 0.656214 1.640418 1.521231 8 1 0 -4.182915 0.664768 -0.550912 9 1 0 -2.337976 2.271626 -0.122282 10 6 0 0.284081 1.662234 0.479124 11 6 0 0.738854 -1.128272 0.640580 12 1 0 -1.502618 -2.631727 0.152779 13 1 0 -3.765032 -1.782101 -0.410446 14 1 0 1.005573 -0.938303 1.700670 15 8 0 1.345878 1.312375 -0.415032 16 8 0 3.211547 -0.348498 0.237260 17 1 0 0.064337 2.711586 0.196064 18 1 0 0.867841 -2.217850 0.512649 19 16 0 1.935597 -0.270988 -0.470088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397610 0.000000 3 C 2.421967 1.398878 0.000000 4 C 2.802641 2.432547 1.410278 0.000000 5 C 2.424735 2.804002 2.432224 1.402637 0.000000 6 C 1.399128 2.423030 2.798556 2.423744 1.396710 7 H 4.462159 3.250551 2.180109 2.890418 4.211422 8 H 1.088657 2.157971 3.408112 3.891281 3.410001 9 H 2.158258 1.089420 2.161423 3.421219 3.893395 10 C 3.813033 2.536470 1.503115 2.499524 3.793044 11 C 4.283445 3.776727 2.488577 1.481345 2.517201 12 H 3.409629 3.892213 3.420628 2.164053 1.088222 13 H 2.159591 3.409172 3.887956 3.410365 2.156570 14 H 4.808775 4.198589 2.894151 2.151071 3.190674 15 O 4.649729 3.518041 2.394208 2.891501 4.202924 16 O 6.456250 5.590323 4.225724 3.857664 5.041423 17 H 4.082643 2.694326 2.194809 3.444358 4.614905 18 H 4.842129 4.596274 3.432228 2.171005 2.664686 19 S 5.159800 4.364003 3.071779 2.718914 3.879744 6 7 8 9 10 6 C 0.000000 7 H 4.844516 0.000000 8 H 2.159941 5.353769 0.000000 9 H 3.409435 3.473432 2.483852 0.000000 10 C 4.300504 1.106773 4.691478 2.758302 0.000000 11 C 3.791947 2.906548 5.372007 4.648456 2.831927 12 H 2.156841 4.978397 4.306512 4.981601 4.662284 13 H 1.089404 5.915439 2.486267 4.307230 5.389813 14 H 4.403284 2.608458 5.878764 4.980574 2.962350 15 O 4.924141 2.081433 5.568250 3.817937 1.431548 16 O 6.225256 3.483403 7.505064 6.147481 3.559718 17 H 4.864177 1.803825 4.773530 2.462928 1.108851 18 H 4.054075 3.993527 5.911919 5.552999 3.923894 19 S 4.961871 3.042309 6.190183 4.984905 2.714011 11 12 13 14 15 11 C 0.000000 12 H 2.742722 0.000000 13 H 4.670881 2.481451 0.000000 14 H 1.109512 3.399216 5.284645 0.000000 15 O 2.727554 4.898191 5.974713 3.107660 0.000000 16 O 2.623914 5.238666 7.151740 2.712150 2.581609 17 H 3.923911 5.568502 5.935078 4.058504 1.993384 18 H 1.104619 2.433079 4.743995 1.751458 3.681249 19 S 1.844102 4.216915 5.897812 2.454067 1.690514 16 17 18 19 16 O 0.000000 17 H 4.389845 0.000000 18 H 3.010527 5.004517 0.000000 19 S 1.460957 3.583451 2.428198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705428 0.6999490 0.5750630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1011945199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778608066281E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-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=9.70D-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=4.63D-06 Max=6.79D-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 -0.000161204 0.000104660 0.000469444 2 6 -0.000045849 0.000020569 0.000292554 3 6 -0.000014116 -0.000047737 -0.000115629 4 6 -0.000022455 -0.000059631 -0.000328464 5 6 -0.000142196 0.000023683 -0.000214024 6 6 -0.000164283 0.000092794 0.000208340 7 1 0.000018183 -0.000005342 -0.000034118 8 1 -0.000002160 0.000008303 0.000072478 9 1 0.000000926 -0.000001513 0.000040880 10 6 0.000065910 -0.000088813 -0.000305926 11 6 -0.000008814 -0.000236431 -0.000496523 12 1 -0.000016203 0.000006301 -0.000035601 13 1 -0.000016242 0.000013237 0.000028677 14 1 -0.000015455 -0.000059935 -0.000060521 15 8 -0.000131069 -0.000253897 -0.000633803 16 8 -0.000242552 0.000480212 0.001017202 17 1 0.000005347 -0.000007873 -0.000025625 18 1 -0.000011256 0.000010492 -0.000075846 19 16 0.000903487 0.000000921 0.000196505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017202 RMS 0.000255299 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 = 0.020126651 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.03148 # 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 -3.193904 0.299151 -0.287238 2 6 0 -2.153377 1.201080 -0.048667 3 6 0 -0.874142 0.727620 0.262042 4 6 0 -0.632775 -0.660244 0.326801 5 6 0 -1.682884 -1.559432 0.089017 6 6 0 -2.957868 -1.078144 -0.216634 7 1 0 0.661734 1.639141 1.512531 8 1 0 -4.188223 0.669040 -0.531494 9 1 0 -2.338786 2.272806 -0.110827 10 6 0 0.285726 1.660284 0.471833 11 6 0 0.738101 -1.133807 0.628548 12 1 0 -1.505954 -2.631826 0.142937 13 1 0 -3.771120 -1.778678 -0.402797 14 1 0 1.002838 -0.954296 1.691179 15 8 0 1.343362 1.308089 -0.426499 16 8 0 3.209225 -0.339957 0.256634 17 1 0 0.065750 2.709514 0.188584 18 1 0 0.865027 -2.222517 0.490758 19 16 0 1.942821 -0.270991 -0.469024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397529 0.000000 3 C 2.422104 1.398980 0.000000 4 C 2.803010 2.432639 1.410184 0.000000 5 C 2.424681 2.803702 2.431997 1.402787 0.000000 6 C 1.399157 2.422866 2.798541 2.424051 1.396655 7 H 4.461018 3.248705 2.180254 2.892902 4.213608 8 H 1.088646 2.157959 3.408264 3.891643 3.409963 9 H 2.158161 1.089421 2.161438 3.421225 3.893096 10 C 3.812702 2.535944 1.503053 2.499906 3.793224 11 C 4.284004 3.777692 2.489691 1.481422 2.516628 12 H 3.409524 3.891919 3.420417 2.164112 1.088228 13 H 2.159608 3.409026 3.887933 3.410633 2.156543 14 H 4.806028 4.199333 2.897297 2.150168 3.185313 15 O 4.650176 3.518720 2.393399 2.889103 4.200786 16 O 6.457888 5.587978 4.220620 3.855965 5.044596 17 H 4.081862 2.693730 2.194697 3.444170 4.614275 18 H 4.841385 4.595950 3.432248 2.170481 2.663255 19 S 5.171465 4.372931 3.076843 2.723701 3.888089 6 7 8 9 10 6 C 0.000000 7 H 4.845118 0.000000 8 H 2.159992 5.351749 0.000000 9 H 3.409300 3.469862 2.483836 0.000000 10 C 4.300451 1.106743 4.690997 2.757307 0.000000 11 C 3.791783 2.911442 5.372581 4.649615 2.834809 12 H 2.156681 4.981547 4.306407 4.981307 4.662671 13 H 1.089396 5.916093 2.486335 4.307128 5.389753 14 H 4.397986 2.621866 5.875595 4.982757 2.972723 15 O 4.923285 2.081838 5.569367 3.819495 1.431654 16 O 6.229120 3.461765 7.507427 6.143451 3.548819 17 H 4.863416 1.803810 4.772665 2.462144 1.108830 18 H 4.052717 3.999718 5.911128 5.552860 3.925823 19 S 4.973123 3.035844 6.203005 4.993132 2.713116 11 12 13 14 15 11 C 0.000000 12 H 2.741471 0.000000 13 H 4.670396 2.481263 0.000000 14 H 1.109727 3.391931 5.277785 0.000000 15 O 2.728062 4.895487 5.973828 3.117516 0.000000 16 O 2.622017 5.243901 7.157512 2.702494 2.581506 17 H 3.926415 5.567966 5.934237 4.069328 1.993642 18 H 1.104711 2.431063 4.742288 1.751681 3.679041 19 S 1.844036 4.223990 5.909876 2.452947 1.689572 16 17 18 19 16 O 0.000000 17 H 4.380107 0.000000 18 H 3.015644 5.005505 0.000000 19 S 1.461203 3.583190 2.427195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761423 0.6988585 0.5742401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883464277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779903762004E-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=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-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 -0.000142958 0.000096278 0.000440925 2 6 -0.000035945 0.000018082 0.000280036 3 6 -0.000011293 -0.000044123 -0.000105370 4 6 -0.000019008 -0.000054640 -0.000305007 5 6 -0.000131290 0.000023559 -0.000203320 6 6 -0.000145862 0.000087757 0.000190246 7 1 0.000017276 -0.000004374 -0.000032833 8 1 -0.000000127 0.000007066 0.000068138 9 1 0.000001754 -0.000002109 0.000039183 10 6 0.000064337 -0.000082471 -0.000291209 11 6 -0.000005649 -0.000223232 -0.000464074 12 1 -0.000015284 0.000006636 -0.000033880 13 1 -0.000014420 0.000012375 0.000025888 14 1 -0.000014854 -0.000056707 -0.000059144 15 8 -0.000120580 -0.000244925 -0.000596067 16 8 -0.000258700 0.000459098 0.000942855 17 1 0.000005188 -0.000007515 -0.000024892 18 1 -0.000010581 0.000012319 -0.000071088 19 16 0.000837998 -0.000003073 0.000199616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942855 RMS 0.000239173 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 = 0.021648926 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.30080 # 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 -3.197591 0.301761 -0.275999 2 6 0 -2.154652 1.201865 -0.041579 3 6 0 -0.873761 0.726375 0.259514 4 6 0 -0.633115 -0.661757 0.319008 5 6 0 -1.685565 -1.559158 0.083958 6 6 0 -2.962067 -1.075970 -0.211947 7 1 0 0.667329 1.638079 1.503709 8 1 0 -4.193277 0.673272 -0.512040 9 1 0 -2.339442 2.273955 -0.099167 10 6 0 0.287433 1.658375 0.464435 11 6 0 0.737372 -1.139374 0.616514 12 1 0 -1.509239 -2.631893 0.132982 13 1 0 -3.776998 -1.775259 -0.395385 14 1 0 1.000120 -0.970453 1.681594 15 8 0 1.340898 1.303709 -0.437991 16 8 0 3.206474 -0.331258 0.275934 17 1 0 0.067201 2.707433 0.180833 18 1 0 0.862222 -2.227102 0.468732 19 16 0 1.949914 -0.271026 -0.467883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397449 0.000000 3 C 2.422243 1.399082 0.000000 4 C 2.803380 2.432732 1.410092 0.000000 5 C 2.424626 2.803400 2.431771 1.402936 0.000000 6 C 1.399184 2.422701 2.798526 2.424357 1.396599 7 H 4.459901 3.246810 2.180409 2.895499 4.215937 8 H 1.088635 2.157948 3.408417 3.892005 3.409924 9 H 2.158064 1.089422 2.161453 3.421232 3.892795 10 C 3.812353 2.535395 1.502992 2.500313 3.793415 11 C 4.284552 3.778663 2.490827 1.481506 2.516040 12 H 3.409417 3.891623 3.420206 2.164171 1.088234 13 H 2.159624 3.408878 3.887911 3.410901 2.156516 14 H 4.803278 4.200105 2.900511 2.149277 3.179924 15 O 4.650594 3.519430 2.392601 2.886664 4.198561 16 O 6.458900 5.585065 4.215112 3.854027 5.047439 17 H 4.081032 2.693109 2.194582 3.443976 4.613608 18 H 4.840646 4.595625 3.432264 2.169967 2.661845 19 S 5.182829 4.381622 3.081729 2.728352 3.896218 6 7 8 9 10 6 C 0.000000 7 H 4.845829 0.000000 8 H 2.160042 5.349728 0.000000 9 H 3.409161 3.466153 2.483819 0.000000 10 C 4.300394 1.106717 4.690490 2.756276 0.000000 11 C 3.791598 2.916551 5.373139 4.650785 2.837776 12 H 2.156521 4.984877 4.306301 4.981012 4.663077 13 H 1.089388 5.916880 2.486403 4.307023 5.389687 14 H 4.392671 2.635685 5.872414 4.984974 2.983309 15 O 4.922345 2.082234 5.570460 3.821136 1.431765 16 O 6.232457 3.439909 7.509081 6.138812 3.537651 17 H 4.862601 1.803794 4.771746 2.461348 1.108808 18 H 4.051373 4.006094 5.910343 5.552718 3.927764 19 S 4.984075 3.029337 6.215501 5.001145 2.712130 11 12 13 14 15 11 C 0.000000 12 H 2.740196 0.000000 13 H 4.669884 2.481073 0.000000 14 H 1.109940 3.384592 5.270902 0.000000 15 O 2.728531 4.892674 5.972831 3.127393 0.000000 16 O 2.620212 5.248934 7.162729 2.693037 2.581314 17 H 3.928979 5.567392 5.933331 4.080376 1.993913 18 H 1.104798 2.429076 4.740593 1.751918 3.676671 19 S 1.843964 4.230894 5.921612 2.451848 1.688664 16 17 18 19 16 O 0.000000 17 H 4.370094 0.000000 18 H 3.021078 5.006454 0.000000 19 S 1.461450 3.582829 2.426222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814619 0.6978361 0.5734821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783383258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781115504601E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.54D-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 -0.000126195 0.000087909 0.000412511 2 6 -0.000026860 0.000015247 0.000265173 3 6 -0.000009058 -0.000040737 -0.000097098 4 6 -0.000016016 -0.000050085 -0.000282799 5 6 -0.000121521 0.000023308 -0.000191289 6 6 -0.000129217 0.000082347 0.000174751 7 1 0.000016141 -0.000003458 -0.000031336 8 1 0.000001780 0.000005852 0.000063840 9 1 0.000002511 -0.000002672 0.000037142 10 6 0.000061757 -0.000076156 -0.000276012 11 6 -0.000002700 -0.000210243 -0.000433068 12 1 -0.000014458 0.000006899 -0.000031923 13 1 -0.000012724 0.000011536 0.000023577 14 1 -0.000014323 -0.000053564 -0.000058034 15 8 -0.000108276 -0.000233660 -0.000555431 16 8 -0.000271257 0.000435195 0.000868906 17 1 0.000004946 -0.000007149 -0.000024092 18 1 -0.000009923 0.000014291 -0.000066482 19 16 0.000775394 -0.000004860 0.000201662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868906 RMS 0.000223132 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 = 0.023427504 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.57013 # 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 -3.201100 0.304341 -0.264730 2 6 0 -2.155789 1.202625 -0.034411 3 6 0 -0.873296 0.725126 0.257006 4 6 0 -0.633414 -0.663261 0.311246 5 6 0 -1.688182 -1.558870 0.078874 6 6 0 -2.966126 -1.073803 -0.207316 7 1 0 0.672938 1.637240 1.494780 8 1 0 -4.198092 0.677455 -0.492541 9 1 0 -2.339936 2.275065 -0.087371 10 6 0 0.289185 1.656509 0.456929 11 6 0 0.736665 -1.144981 0.604440 12 1 0 -1.512494 -2.631930 0.122964 13 1 0 -3.782701 -1.771848 -0.388113 14 1 0 0.997409 -0.986811 1.671883 15 8 0 1.338521 1.299263 -0.449458 16 8 0 3.203301 -0.322432 0.295154 17 1 0 0.068673 2.705346 0.172803 18 1 0 0.859425 -2.231604 0.446502 19 16 0 1.956885 -0.271078 -0.466667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397368 0.000000 3 C 2.422383 1.399184 0.000000 4 C 2.803750 2.432824 1.410002 0.000000 5 C 2.424570 2.803095 2.431545 1.403086 0.000000 6 C 1.399210 2.422533 2.798514 2.424665 1.396544 7 H 4.458774 3.244843 2.180567 2.898208 4.218388 8 H 1.088625 2.157936 3.408571 3.892367 3.409884 9 H 2.157965 1.089424 2.161467 3.421239 3.892490 10 C 3.811986 2.534822 1.502932 2.500749 3.793622 11 C 4.285088 3.779639 2.491984 1.481598 2.515433 12 H 3.409308 3.891324 3.419995 2.164229 1.088240 13 H 2.159639 3.408729 3.887891 3.411170 2.156489 14 H 4.800523 4.200919 2.903815 2.148394 3.174480 15 O 4.651038 3.520200 2.391833 2.884216 4.196307 16 O 6.459308 5.581599 4.209213 3.851857 5.049966 17 H 4.080157 2.692460 2.194462 3.443777 4.612906 18 H 4.839910 4.595293 3.432272 2.169461 2.660456 19 S 5.193910 4.390072 3.086431 2.732875 3.904169 6 7 8 9 10 6 C 0.000000 7 H 4.846614 0.000000 8 H 2.160092 5.347668 0.000000 9 H 3.409020 3.462287 2.483800 0.000000 10 C 4.300334 1.106694 4.689956 2.755204 0.000000 11 C 3.791394 2.921903 5.373682 4.651966 2.840835 12 H 2.156360 4.988366 4.306194 4.980713 4.663506 13 H 1.089380 5.917760 2.486472 4.306916 5.389618 14 H 4.387318 2.649960 5.869219 4.987252 2.994134 15 O 4.921389 2.082617 5.571587 3.822871 1.431876 16 O 6.235291 3.417916 7.510050 6.133579 3.526252 17 H 4.861734 1.803776 4.770776 2.460535 1.108788 18 H 4.050040 4.012682 5.909560 5.552567 3.929721 19 S 4.994764 3.022825 6.227690 5.008931 2.711060 11 12 13 14 15 11 C 0.000000 12 H 2.738896 0.000000 13 H 4.669346 2.480883 0.000000 14 H 1.110152 3.377155 5.263964 0.000000 15 O 2.728968 4.889809 5.971801 3.137289 0.000000 16 O 2.618499 5.253775 7.167418 2.683793 2.581036 17 H 3.931607 5.566784 5.932366 4.091676 1.994189 18 H 1.104882 2.427125 4.738913 1.752172 3.674140 19 S 1.843886 4.237674 5.933071 2.450768 1.687792 16 17 18 19 16 O 0.000000 17 H 4.359850 0.000000 18 H 3.026813 5.007362 0.000000 19 S 1.461697 3.582368 2.425275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865018 0.6968764 0.5727826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707592087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782243445585E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-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 -0.000110740 0.000079632 0.000384120 2 6 -0.000018622 0.000012194 0.000248463 3 6 -0.000007402 -0.000037499 -0.000090284 4 6 -0.000013406 -0.000045853 -0.000261531 5 6 -0.000112664 0.000022950 -0.000178200 6 6 -0.000113991 0.000076604 0.000161274 7 1 0.000014845 -0.000002605 -0.000029656 8 1 0.000003572 0.000004665 0.000059562 9 1 0.000003190 -0.000003189 0.000034832 10 6 0.000058354 -0.000069885 -0.000260261 11 6 0.000000081 -0.000197344 -0.000403141 12 1 -0.000013696 0.000007092 -0.000029786 13 1 -0.000011122 0.000010712 0.000021636 14 1 -0.000013850 -0.000050464 -0.000057169 15 8 -0.000094859 -0.000220507 -0.000512891 16 8 -0.000280409 0.000408817 0.000795482 17 1 0.000004641 -0.000006775 -0.000023199 18 1 -0.000009279 0.000016419 -0.000061961 19 16 0.000715359 -0.000004963 0.000202709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795482 RMS 0.000207181 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 = 0.025525695 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.83946 # 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 -3.204441 0.306884 -0.253427 2 6 0 -2.156788 1.203351 -0.027201 3 6 0 -0.872751 0.723871 0.254487 4 6 0 -0.633675 -0.664760 0.303497 5 6 0 -1.690750 -1.558571 0.073790 6 6 0 -2.970062 -1.071649 -0.202699 7 1 0 0.678508 1.636627 1.485758 8 1 0 -4.202677 0.681581 -0.472990 9 1 0 -2.340266 2.276128 -0.075503 10 6 0 0.290969 1.654691 0.449313 11 6 0 0.735977 -1.150630 0.592294 12 1 0 -1.515736 -2.631939 0.112934 13 1 0 -3.788258 -1.768452 -0.380895 14 1 0 0.994698 -1.003406 1.662011 15 8 0 1.336264 1.294779 -0.460857 16 8 0 3.199711 -0.313512 0.314291 17 1 0 0.070150 2.703253 0.164487 18 1 0 0.856635 -2.236018 0.424007 19 16 0 1.963746 -0.271130 -0.465374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397286 0.000000 3 C 2.422526 1.399286 0.000000 4 C 2.804120 2.432914 1.409913 0.000000 5 C 2.424511 2.802786 2.431320 1.403236 0.000000 6 C 1.399236 2.422363 2.798504 2.424973 1.396488 7 H 4.457609 3.242789 2.180724 2.901026 4.220940 8 H 1.088614 2.157923 3.408727 3.892729 3.409843 9 H 2.157865 1.089425 2.161480 3.421245 3.892182 10 C 3.811603 2.534223 1.502873 2.501216 3.793848 11 C 4.285614 3.780621 2.493165 1.481696 2.514809 12 H 3.409198 3.891021 3.419785 2.164287 1.088247 13 H 2.159655 3.408578 3.887874 3.411439 2.156462 14 H 4.797763 4.201794 2.907228 2.147520 3.168956 15 O 4.651555 3.521055 2.391108 2.881786 4.194075 16 O 6.459130 5.577596 4.202938 3.849460 5.052190 17 H 4.079238 2.691784 2.194337 3.443574 4.612173 18 H 4.839174 4.594950 3.432266 2.168963 2.659089 19 S 5.204726 4.398283 3.090945 2.737280 3.911974 6 7 8 9 10 6 C 0.000000 7 H 4.847444 0.000000 8 H 2.160142 5.345538 0.000000 9 H 3.408876 3.458250 2.483778 0.000000 10 C 4.300276 1.106676 4.689396 2.754090 0.000000 11 C 3.791171 2.927522 5.374210 4.653160 2.843995 12 H 2.156199 4.991995 4.306086 4.980410 4.663961 13 H 1.089372 5.918696 2.486541 4.306806 5.389550 14 H 4.381909 2.664736 5.866014 4.989617 3.005221 15 O 4.920475 2.082982 5.572793 3.824711 1.431987 16 O 6.237640 3.395857 7.510351 6.127766 3.514661 17 H 4.860823 1.803759 4.769757 2.459702 1.108768 18 H 4.048719 4.019506 5.908775 5.552400 3.931696 19 S 5.005226 3.016338 6.239590 5.016477 2.709912 11 12 13 14 15 11 C 0.000000 12 H 2.737567 0.000000 13 H 4.668780 2.480692 0.000000 14 H 1.110364 3.369575 5.256941 0.000000 15 O 2.729376 4.886947 5.970804 3.147203 0.000000 16 O 2.616875 5.258430 7.171600 2.674769 2.580676 17 H 3.934305 5.566145 5.931349 4.103253 1.994467 18 H 1.104964 2.425214 4.737248 1.752441 3.671451 19 S 1.843799 4.244367 5.944296 2.449704 1.686957 16 17 18 19 16 O 0.000000 17 H 4.349421 0.000000 18 H 3.032832 5.008223 0.000000 19 S 1.461945 3.581813 2.424351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912606 0.6959750 0.5721364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652467133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783287755806E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-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=6.23D-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=7.33D-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 -0.000096464 0.000071482 0.000355699 2 6 -0.000011211 0.000009049 0.000230401 3 6 -0.000006330 -0.000034323 -0.000084488 4 6 -0.000011123 -0.000041904 -0.000240941 5 6 -0.000104467 0.000022516 -0.000164322 6 6 -0.000099939 0.000070616 0.000149299 7 1 0.000013444 -0.000001826 -0.000027829 8 1 0.000005260 0.000003511 0.000055281 9 1 0.000003784 -0.000003655 0.000032316 10 6 0.000054322 -0.000063682 -0.000243944 11 6 0.000002719 -0.000184438 -0.000373967 12 1 -0.000012976 0.000007220 -0.000027514 13 1 -0.000009591 0.000009895 0.000019971 14 1 -0.000013424 -0.000047380 -0.000056525 15 8 -0.000080953 -0.000205861 -0.000469287 16 8 -0.000286265 0.000380348 0.000722760 17 1 0.000004287 -0.000006398 -0.000022198 18 1 -0.000008645 0.000018708 -0.000057469 19 16 0.000657572 -0.000003877 0.000202759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722760 RMS 0.000191342 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 = 0.028023437 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.10878 # 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 -3.207622 0.309383 -0.242091 2 6 0 -2.157651 1.204040 -0.019980 3 6 0 -0.872125 0.722605 0.251927 4 6 0 -0.633903 -0.666256 0.295744 5 6 0 -1.693278 -1.558265 0.068729 6 6 0 -2.973891 -1.069514 -0.198057 7 1 0 0.683996 1.636247 1.476657 8 1 0 -4.207043 0.685642 -0.453385 9 1 0 -2.340428 2.277138 -0.063619 10 6 0 0.292773 1.652924 0.441587 11 6 0 0.735308 -1.156326 0.580043 12 1 0 -1.518977 -2.631925 0.102934 13 1 0 -3.793692 -1.765077 -0.373655 14 1 0 0.991981 -1.020269 1.651949 15 8 0 1.334151 1.290280 -0.472152 16 8 0 3.195710 -0.304531 0.333344 17 1 0 0.071617 2.701157 0.155883 18 1 0 0.853851 -2.240336 0.401188 19 16 0 1.970503 -0.271169 -0.464006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397205 0.000000 3 C 2.422674 1.399389 0.000000 4 C 2.804491 2.433001 1.409824 0.000000 5 C 2.424450 2.802470 2.431095 1.403386 0.000000 6 C 1.399260 2.422190 2.798499 2.425285 1.396432 7 H 4.456383 3.240630 2.180875 2.903951 4.223577 8 H 1.088604 2.157911 3.408886 3.893090 3.409800 9 H 2.157762 1.089428 2.161494 3.421248 3.891868 10 C 3.811205 2.533599 1.502815 2.501718 3.794095 11 C 4.286129 3.781609 2.494370 1.481800 2.514165 12 H 3.409084 3.890711 3.419574 2.164345 1.088254 13 H 2.159670 3.408426 3.887861 3.411711 2.156435 14 H 4.795000 4.202747 2.910767 2.146652 3.163328 15 O 4.652180 3.522013 2.390439 2.879397 4.191907 16 O 6.458380 5.573069 4.196299 3.846842 5.054115 17 H 4.078280 2.691082 2.194206 3.443368 4.611412 18 H 4.838433 4.594589 3.432243 2.168469 2.657746 19 S 5.215291 4.406252 3.095268 2.741576 3.919657 6 7 8 9 10 6 C 0.000000 7 H 4.848294 0.000000 8 H 2.160192 5.343311 0.000000 9 H 3.408729 3.454031 2.483753 0.000000 10 C 4.300223 1.106663 4.688812 2.752930 0.000000 11 C 3.790928 2.933430 5.374723 4.654367 2.847261 12 H 2.156038 4.995748 4.305977 4.980103 4.664446 13 H 1.089365 5.919658 2.486612 4.306693 5.389485 14 H 4.376425 2.680049 5.862799 4.992096 3.016592 15 O 4.919653 2.083327 5.574115 3.826659 1.432095 16 O 6.239517 3.373796 7.510002 6.121391 3.502912 17 H 4.859872 1.803742 4.768693 2.458848 1.108751 18 H 4.047410 4.026584 5.907985 5.552210 3.933690 19 S 5.015488 3.009902 6.251214 5.023774 2.708692 11 12 13 14 15 11 C 0.000000 12 H 2.736207 0.000000 13 H 4.668186 2.480502 0.000000 14 H 1.110574 3.361814 5.249807 0.000000 15 O 2.729762 4.884133 5.969898 3.157137 0.000000 16 O 2.615338 5.262901 7.175290 2.665975 2.580242 17 H 3.937076 5.565478 5.930284 4.115130 1.994741 18 H 1.105043 2.423347 4.735600 1.752725 3.668604 19 S 1.843704 4.251007 5.955323 2.448656 1.686160 16 17 18 19 16 O 0.000000 17 H 4.338849 0.000000 18 H 3.039120 5.009033 0.000000 19 S 1.462194 3.581166 2.423446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957349 0.6951282 0.5715389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614862966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784248715770E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=6.17D-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 -0.000083235 0.000063577 0.000327242 2 6 -0.000004649 0.000005893 0.000211392 3 6 -0.000005791 -0.000031197 -0.000079318 4 6 -0.000009128 -0.000038131 -0.000220854 5 6 -0.000096820 0.000022009 -0.000149929 6 6 -0.000086805 0.000064419 0.000138362 7 1 0.000011996 -0.000001127 -0.000025885 8 1 0.000006836 0.000002398 0.000051006 9 1 0.000004288 -0.000004061 0.000029647 10 6 0.000049799 -0.000057572 -0.000227039 11 6 0.000005274 -0.000171518 -0.000345249 12 1 -0.000012282 0.000007286 -0.000025144 13 1 -0.000008119 0.000009083 0.000018506 14 1 -0.000013035 -0.000044266 -0.000056076 15 8 -0.000067056 -0.000190159 -0.000425377 16 8 -0.000289003 0.000350210 0.000650856 17 1 0.000003905 -0.000006022 -0.000021083 18 1 -0.000008029 0.000021156 -0.000052961 19 16 0.000601855 -0.000001978 0.000201902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650856 RMS 0.000175656 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 = 0.031025069 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.37811 # 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 -3.210649 0.311834 -0.230720 2 6 0 -2.158380 1.204685 -0.012779 3 6 0 -0.871423 0.721329 0.249305 4 6 0 -0.634098 -0.667748 0.287976 5 6 0 -1.695775 -1.557954 0.063713 6 6 0 -2.977625 -1.067403 -0.193358 7 1 0 0.689363 1.636102 1.467490 8 1 0 -4.211195 0.689631 -0.433728 9 1 0 -2.340422 2.278091 -0.051769 10 6 0 0.294588 1.651212 0.433753 11 6 0 0.734656 -1.162068 0.567659 12 1 0 -1.522229 -2.631888 0.093007 13 1 0 -3.799020 -1.761731 -0.366328 14 1 0 0.989257 -1.037430 1.641663 15 8 0 1.332203 1.285790 -0.483314 16 8 0 3.191302 -0.295520 0.352311 17 1 0 0.073059 2.699061 0.146990 18 1 0 0.851072 -2.244549 0.377991 19 16 0 1.977165 -0.271183 -0.462561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397122 0.000000 3 C 2.422826 1.399493 0.000000 4 C 2.804861 2.433084 1.409735 0.000000 5 C 2.424385 2.802148 2.430871 1.403538 0.000000 6 C 1.399283 2.422015 2.798500 2.425598 1.396376 7 H 4.455075 3.238358 2.181018 2.906979 4.226283 8 H 1.088593 2.157899 3.409049 3.893451 3.409754 9 H 2.157657 1.089430 2.161507 3.421248 3.891548 10 C 3.810793 2.532949 1.502759 2.502256 3.794367 11 C 4.286634 3.782604 2.495601 1.481912 2.513500 12 H 3.408968 3.890396 3.419363 2.164402 1.088261 13 H 2.159685 3.408272 3.887855 3.411985 2.156409 14 H 4.792238 4.203794 2.914451 2.145790 3.157573 15 O 4.652945 3.523089 2.389836 2.877071 4.189841 16 O 6.457072 5.568035 4.189311 3.844005 5.055744 17 H 4.077285 2.690354 2.194069 3.443160 4.610627 18 H 4.837686 4.594205 3.432198 2.167979 2.656429 19 S 5.225616 4.413980 3.099401 2.745771 3.927242 6 7 8 9 10 6 C 0.000000 7 H 4.849140 0.000000 8 H 2.160241 5.340965 0.000000 9 H 3.408578 3.449623 2.483724 0.000000 10 C 4.300176 1.106656 4.688202 2.751724 0.000000 11 C 3.790665 2.939643 5.375222 4.655588 2.850638 12 H 2.155875 4.999608 4.305866 4.979789 4.664963 13 H 1.089357 5.920619 2.486686 4.306578 5.389428 14 H 4.370853 2.695931 5.859581 4.994713 3.028268 15 O 4.918964 2.083651 5.575583 3.828716 1.432199 16 O 6.240931 3.351788 7.509017 6.114469 3.491039 17 H 4.858885 1.803728 4.767586 2.457970 1.108735 18 H 4.046113 4.033932 5.907186 5.551991 3.935700 19 S 5.025572 3.003542 6.262570 5.030815 2.707406 11 12 13 14 15 11 C 0.000000 12 H 2.734812 0.000000 13 H 4.667563 2.480311 0.000000 14 H 1.110784 3.353833 5.242541 0.000000 15 O 2.730131 4.881406 5.969130 3.167095 0.000000 16 O 2.613884 5.267184 7.178497 2.657416 2.579740 17 H 3.939923 5.564789 5.929178 4.127327 1.995009 18 H 1.105120 2.421530 4.733971 1.753026 3.665600 19 S 1.843599 4.257621 5.966180 2.447622 1.685399 16 17 18 19 16 O 0.000000 17 H 4.328176 0.000000 18 H 3.045660 5.009784 0.000000 19 S 1.462443 3.580435 2.422557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999204 0.6943330 0.5709863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592087422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785126775882E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-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 -0.000070988 0.000055934 0.000298778 2 6 0.000001087 0.000002817 0.000191806 3 6 -0.000005749 -0.000028064 -0.000074448 4 6 -0.000007375 -0.000034540 -0.000201103 5 6 -0.000089556 0.000021458 -0.000135230 6 6 -0.000074445 0.000058107 0.000128079 7 1 0.000010534 -0.000000515 -0.000023863 8 1 0.000008308 0.000001333 0.000046732 9 1 0.000004700 -0.000004407 0.000026902 10 6 0.000044957 -0.000051599 -0.000209624 11 6 0.000007719 -0.000158545 -0.000316765 12 1 -0.000011600 0.000007300 -0.000022723 13 1 -0.000006683 0.000008282 0.000017160 14 1 -0.000012677 -0.000041103 -0.000055809 15 8 -0.000053610 -0.000173718 -0.000381731 16 8 -0.000288750 0.000318858 0.000579978 17 1 0.000003509 -0.000005651 -0.000019847 18 1 -0.000007425 0.000023765 -0.000048384 19 16 0.000548045 0.000000288 0.000200094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579978 RMS 0.000160170 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 = 0.034671881 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.64744 # 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 -3.213527 0.314231 -0.219318 2 6 0 -2.158977 1.205286 -0.005621 3 6 0 -0.870646 0.720042 0.246602 4 6 0 -0.634263 -0.669238 0.280185 5 6 0 -1.698247 -1.557641 0.058763 6 6 0 -2.981271 -1.065322 -0.188574 7 1 0 0.694582 1.636194 1.458268 8 1 0 -4.215138 0.693541 -0.414023 9 1 0 -2.340250 2.278982 -0.039996 10 6 0 0.296402 1.649559 0.425814 11 6 0 0.734021 -1.167858 0.555120 12 1 0 -1.525496 -2.631833 0.083190 13 1 0 -3.804254 -1.758420 -0.358859 14 1 0 0.986523 -1.054912 1.631126 15 8 0 1.330436 1.281329 -0.494323 16 8 0 3.186490 -0.286509 0.371192 17 1 0 0.074466 2.696968 0.137812 18 1 0 0.848299 -2.248644 0.354370 19 16 0 1.983735 -0.271162 -0.461039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397039 0.000000 3 C 2.422985 1.399599 0.000000 4 C 2.805230 2.433162 1.409646 0.000000 5 C 2.424316 2.801818 2.430648 1.403692 0.000000 6 C 1.399305 2.421837 2.798507 2.425915 1.396318 7 H 4.453672 3.235962 2.181148 2.910106 4.229045 8 H 1.088583 2.157886 3.409217 3.893810 3.409706 9 H 2.157549 1.089434 2.161520 3.421244 3.891221 10 C 3.810367 2.532273 1.502704 2.502831 3.794665 11 C 4.287129 3.783607 2.496859 1.482029 2.512813 12 H 3.408849 3.890073 3.419152 2.164460 1.088268 13 H 2.159701 3.408117 3.887854 3.412263 2.156382 14 H 4.789480 4.204951 2.918295 2.144932 3.151674 15 O 4.653870 3.524290 2.389304 2.874824 4.187908 16 O 6.455215 5.562505 4.181988 3.840953 5.057079 17 H 4.076257 2.689602 2.193925 3.442950 4.609822 18 H 4.836928 4.593793 3.432125 2.167491 2.655139 19 S 5.235709 4.421467 3.103342 2.749871 3.934745 6 7 8 9 10 6 C 0.000000 7 H 4.849965 0.000000 8 H 2.160291 5.338484 0.000000 9 H 3.408424 3.445021 2.483692 0.000000 10 C 4.300138 1.106655 4.687568 2.750470 0.000000 11 C 3.790380 2.946173 5.375706 4.656824 2.854132 12 H 2.155711 5.003562 4.305753 4.979468 4.665514 13 H 1.089350 5.921560 2.486761 4.306460 5.389379 14 H 4.365181 2.712409 5.856365 4.997491 3.040264 15 O 4.918442 2.083950 5.577216 3.830883 1.432296 16 O 6.241888 3.329884 7.507407 6.107019 3.479073 17 H 4.857867 1.803715 4.766440 2.457067 1.108723 18 H 4.044829 4.041557 5.906376 5.551736 3.937725 19 S 5.035495 2.997275 6.273667 5.037594 2.706061 11 12 13 14 15 11 C 0.000000 12 H 2.733379 0.000000 13 H 4.666911 2.480119 0.000000 14 H 1.110992 3.345598 5.235122 0.000000 15 O 2.730487 4.878802 5.968539 3.177079 0.000000 16 O 2.612511 5.271272 7.181225 2.649101 2.579179 17 H 3.942846 5.564079 5.928037 4.139860 1.995267 18 H 1.105197 2.419768 4.732363 1.753342 3.662437 19 S 1.843483 4.264230 5.976888 2.446601 1.684676 16 17 18 19 16 O 0.000000 17 H 4.317441 0.000000 18 H 3.052441 5.010468 0.000000 19 S 1.462690 3.579626 2.421682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038114 0.6935871 0.5704755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581893335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785922595027E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=6.08D-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=7.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-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 -0.000059644 0.000048617 0.000270352 2 6 0.000006010 -0.000000108 0.000171996 3 6 -0.000006165 -0.000024926 -0.000069651 4 6 -0.000005811 -0.000031094 -0.000181594 5 6 -0.000082578 0.000020880 -0.000120487 6 6 -0.000062748 0.000051752 0.000118151 7 1 0.000009092 0.000000008 -0.000021791 8 1 0.000009669 0.000000322 0.000042459 9 1 0.000005020 -0.000004694 0.000024125 10 6 0.000039934 -0.000045805 -0.000191751 11 6 0.000010063 -0.000145531 -0.000288307 12 1 -0.000010917 0.000007262 -0.000020290 13 1 -0.000005281 0.000007496 0.000015885 14 1 -0.000012344 -0.000037872 -0.000055698 15 8 -0.000040960 -0.000156894 -0.000338857 16 8 -0.000285596 0.000286749 0.000510317 17 1 0.000003110 -0.000005291 -0.000018495 18 1 -0.000006838 0.000026521 -0.000043708 19 16 0.000495983 0.000002609 0.000197346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510317 RMS 0.000144935 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 = 0.039144184 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.91676 # 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 -3.216259 0.316569 -0.207888 2 6 0 -2.159445 1.205838 0.001473 3 6 0 -0.869797 0.718744 0.243804 4 6 0 -0.634400 -0.670723 0.272363 5 6 0 -1.700697 -1.557329 0.053897 6 6 0 -2.984834 -1.063275 -0.183682 7 1 0 0.699627 1.636525 1.449001 8 1 0 -4.218876 0.697367 -0.394277 9 1 0 -2.339912 2.279811 -0.028336 10 6 0 0.298210 1.647968 0.417773 11 6 0 0.733401 -1.173693 0.542403 12 1 0 -1.528784 -2.631761 0.073516 13 1 0 -3.809400 -1.755151 -0.351205 14 1 0 0.983779 -1.072738 1.620310 15 8 0 1.328864 1.276915 -0.505159 16 8 0 3.181278 -0.277527 0.389984 17 1 0 0.075827 2.694881 0.128353 18 1 0 0.845530 -2.252608 0.330284 19 16 0 1.990219 -0.271096 -0.459441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396956 0.000000 3 C 2.423149 1.399706 0.000000 4 C 2.805598 2.433234 1.409555 0.000000 5 C 2.424242 2.801480 2.430425 1.403847 0.000000 6 C 1.399326 2.421657 2.798521 2.426235 1.396259 7 H 4.452159 3.233438 2.181264 2.913331 4.231852 8 H 1.088572 2.157873 3.409389 3.894168 3.409653 9 H 2.157438 1.089438 2.161533 3.421234 3.890886 10 C 3.809929 2.531571 1.502652 2.503444 3.794992 11 C 4.287613 3.784617 2.498144 1.482153 2.512100 12 H 3.408726 3.889742 3.418940 2.164517 1.088276 13 H 2.159718 3.407960 3.887861 3.412543 2.156356 14 H 4.786732 4.206234 2.922315 2.144081 3.145615 15 O 4.654973 3.525624 2.388851 2.872671 4.186134 16 O 6.452819 5.556495 4.174342 3.837686 5.058115 17 H 4.075199 2.688826 2.193775 3.442739 4.608998 18 H 4.836159 4.593348 3.432020 2.167005 2.653880 19 S 5.245573 4.428712 3.107093 2.753881 3.942179 6 7 8 9 10 6 C 0.000000 7 H 4.850755 0.000000 8 H 2.160340 5.335856 0.000000 9 H 3.408266 3.440223 2.483656 0.000000 10 C 4.300112 1.106660 4.686910 2.749168 0.000000 11 C 3.790074 2.953030 5.376177 4.658077 2.857743 12 H 2.155547 5.007598 4.305638 4.979141 4.666101 13 H 1.089342 5.922460 2.486839 4.306339 5.389342 14 H 4.359400 2.729505 5.853158 5.000454 3.052596 15 O 4.918112 2.084226 5.579031 3.833154 1.432386 16 O 6.242390 3.308127 7.505182 6.099058 3.467043 17 H 4.856824 1.803706 4.765257 2.456141 1.108713 18 H 4.043558 4.049466 5.905553 5.551439 3.939760 19 S 5.045269 2.991120 6.284507 5.044107 2.704664 11 12 13 14 15 11 C 0.000000 12 H 2.731904 0.000000 13 H 4.666227 2.479928 0.000000 14 H 1.111200 3.337080 5.227536 0.000000 15 O 2.730832 4.876348 5.968156 3.187095 0.000000 16 O 2.611216 5.275154 7.183475 2.641035 2.578568 17 H 3.945846 5.563353 5.926867 4.152742 1.995511 18 H 1.105272 2.418068 4.730779 1.753675 3.659113 19 S 1.843357 4.270850 5.987464 2.445591 1.683990 16 17 18 19 16 O 0.000000 17 H 4.306679 0.000000 18 H 3.059449 5.011074 0.000000 19 S 1.462937 3.578745 2.420819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074017 0.6928889 0.5700040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582425927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786637061799E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-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=5.03D-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 -0.000049166 0.000041667 0.000242041 2 6 0.000010151 -0.000002836 0.000152270 3 6 -0.000006990 -0.000021766 -0.000064742 4 6 -0.000004414 -0.000027802 -0.000162272 5 6 -0.000075805 0.000020292 -0.000105900 6 6 -0.000051639 0.000045433 0.000108309 7 1 0.000007696 0.000000438 -0.000019701 8 1 0.000010918 -0.000000627 0.000038201 9 1 0.000005250 -0.000004921 0.000021356 10 6 0.000034843 -0.000040231 -0.000173504 11 6 0.000012318 -0.000132504 -0.000259753 12 1 -0.000010227 0.000007180 -0.000017875 13 1 -0.000003907 0.000006728 0.000014637 14 1 -0.000012032 -0.000034554 -0.000055723 15 8 -0.000029368 -0.000139997 -0.000297158 16 8 -0.000279702 0.000254323 0.000442042 17 1 0.000002721 -0.000004945 -0.000017034 18 1 -0.000006267 0.000029413 -0.000038901 19 16 0.000445620 0.000004712 0.000193705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445620 RMS 0.000130013 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044711776 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.18609 # 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 -3.218846 0.318846 -0.196434 2 6 0 -2.159785 1.206341 0.008485 3 6 0 -0.868879 0.717437 0.240901 4 6 0 -0.634510 -0.672203 0.264509 5 6 0 -1.703127 -1.557018 0.049131 6 6 0 -2.988317 -1.061267 -0.178665 7 1 0 0.704480 1.637099 1.439698 8 1 0 -4.222409 0.701103 -0.374501 9 1 0 -2.339411 2.280575 -0.016822 10 6 0 0.300003 1.646445 0.409633 11 6 0 0.732796 -1.179570 0.529492 12 1 0 -1.532092 -2.631675 0.064017 13 1 0 -3.814464 -1.751932 -0.343328 14 1 0 0.981028 -1.090924 1.609189 15 8 0 1.327493 1.272565 -0.515810 16 8 0 3.175669 -0.268600 0.408686 17 1 0 0.077132 2.692804 0.118618 18 1 0 0.842767 -2.256424 0.305698 19 16 0 1.996619 -0.270981 -0.457765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.423321 1.399816 0.000000 4 C 2.805966 2.433299 1.409463 0.000000 5 C 2.424164 2.801133 2.430205 1.404005 0.000000 6 C 1.399347 2.421475 2.798543 2.426558 1.396199 7 H 4.450530 3.230781 2.181365 2.916649 4.234694 8 H 1.088561 2.157860 3.409567 3.894525 3.409597 9 H 2.157325 1.089442 2.161547 3.421218 3.890544 10 C 3.809480 2.530843 1.502601 2.504097 3.795348 11 C 4.288088 3.785637 2.499457 1.482283 2.511362 12 H 3.408599 3.889403 3.418727 2.164574 1.088284 13 H 2.159736 3.407802 3.887876 3.412827 2.156330 14 H 4.784001 4.207658 2.926523 2.143234 3.139381 15 O 4.656263 3.527093 2.388478 2.870623 4.184539 16 O 6.449891 5.550017 4.166388 3.834207 5.058849 17 H 4.074115 2.688029 2.193619 3.442526 4.608160 18 H 4.835375 4.592864 3.431877 2.166518 2.652654 19 S 5.255213 4.435715 3.110656 2.757806 3.949551 6 7 8 9 10 6 C 0.000000 7 H 4.851498 0.000000 8 H 2.160390 5.333071 0.000000 9 H 3.408106 3.435227 2.483616 0.000000 10 C 4.300098 1.106673 4.686229 2.747816 0.000000 11 C 3.789745 2.960220 5.376634 4.659348 2.861474 12 H 2.155381 5.011705 4.305521 4.978805 4.666726 13 H 1.089335 5.923308 2.486920 4.306216 5.389318 14 H 4.353504 2.747238 5.849969 5.003622 3.065276 15 O 4.917994 2.084476 5.581035 3.835526 1.432469 16 O 6.242438 3.286556 7.502350 6.090604 3.454975 17 H 4.855760 1.803699 4.764041 2.455190 1.108706 18 H 4.042302 4.057660 5.904713 5.551093 3.941799 19 S 5.054902 2.985089 6.295092 5.050349 2.703221 11 12 13 14 15 11 C 0.000000 12 H 2.730384 0.000000 13 H 4.665511 2.479738 0.000000 14 H 1.111406 3.328249 5.219769 0.000000 15 O 2.731170 4.874066 5.968003 3.197146 0.000000 16 O 2.609998 5.278820 7.185246 2.633225 2.577913 17 H 3.948923 5.562613 5.925672 4.165984 1.995740 18 H 1.105347 2.416439 4.729222 1.754023 3.655626 19 S 1.843219 4.277492 5.997916 2.444592 1.683339 16 17 18 19 16 O 0.000000 17 H 4.295926 0.000000 18 H 3.066673 5.011592 0.000000 19 S 1.463183 3.577801 2.419966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106847 0.6922372 0.5695700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592205307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787271303772E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=8.99D-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=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-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 -0.000039513 0.000035138 0.000213953 2 6 0.000013520 -0.000005330 0.000132865 3 6 -0.000008161 -0.000018608 -0.000059577 4 6 -0.000003148 -0.000024642 -0.000143112 5 6 -0.000069210 0.000019704 -0.000091660 6 6 -0.000041062 0.000039206 0.000098368 7 1 0.000006369 0.000000776 -0.000017618 8 1 0.000012048 -0.000001511 0.000033972 9 1 0.000005393 -0.000005092 0.000018632 10 6 0.000029777 -0.000034924 -0.000154975 11 6 0.000014479 -0.000119504 -0.000231014 12 1 -0.000009529 0.000007058 -0.000015516 13 1 -0.000002561 0.000005987 0.000013379 14 1 -0.000011739 -0.000031138 -0.000055867 15 8 -0.000019017 -0.000123302 -0.000256957 16 8 -0.000271214 0.000221998 0.000375342 17 1 0.000002352 -0.000004619 -0.000015474 18 1 -0.000005713 0.000032423 -0.000033944 19 16 0.000396930 0.000006381 0.000189205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396930 RMS 0.000115474 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 = 0.051757820 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.45542 # 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 -3.221291 0.321056 -0.184963 2 6 0 -2.160001 1.206795 0.015400 3 6 0 -0.867895 0.716123 0.237886 4 6 0 -0.634593 -0.673676 0.256621 5 6 0 -1.705537 -1.556712 0.044481 6 6 0 -2.991720 -1.059304 -0.173507 7 1 0 0.709129 1.637917 1.430369 8 1 0 -4.225737 0.704744 -0.354707 9 1 0 -2.338752 2.281275 -0.005479 10 6 0 0.301776 1.644992 0.401398 11 6 0 0.732208 -1.185485 0.516373 12 1 0 -1.535419 -2.631578 0.054720 13 1 0 -3.819443 -1.748770 -0.335203 14 1 0 0.978270 -1.109482 1.597739 15 8 0 1.326331 1.268292 -0.526266 16 8 0 3.169667 -0.259752 0.427295 17 1 0 0.078375 2.690740 0.108614 18 1 0 0.840008 -2.260074 0.280586 19 16 0 2.002935 -0.270810 -0.456011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396787 0.000000 3 C 2.423500 1.399928 0.000000 4 C 2.806331 2.433357 1.409369 0.000000 5 C 2.424081 2.800777 2.429985 1.404165 0.000000 6 C 1.399367 2.421290 2.798574 2.426884 1.396138 7 H 4.448777 3.227988 2.181450 2.920057 4.237564 8 H 1.088550 2.157846 3.409751 3.894879 3.409537 9 H 2.157208 1.089447 2.161561 3.421196 3.890193 10 C 3.809019 2.530091 1.502553 2.504789 3.795735 11 C 4.288554 3.786668 2.500799 1.482419 2.510596 12 H 3.408469 3.889055 3.418514 2.164632 1.088293 13 H 2.159754 3.407643 3.887899 3.413115 2.156303 14 H 4.781294 4.209237 2.930931 2.142394 3.132961 15 O 4.657748 3.528696 2.388190 2.868689 4.183136 16 O 6.446436 5.543084 4.158138 3.830516 5.059275 17 H 4.073006 2.687212 2.193456 3.442313 4.607310 18 H 4.834575 4.592337 3.431691 2.166029 2.651464 19 S 5.264628 4.442475 3.114032 2.761648 3.956868 6 7 8 9 10 6 C 0.000000 7 H 4.852185 0.000000 8 H 2.160439 5.330123 0.000000 9 H 3.407942 3.430035 2.483571 0.000000 10 C 4.300099 1.106692 4.685524 2.746414 0.000000 11 C 3.789393 2.967747 5.377078 4.660638 2.865326 12 H 2.155213 5.015874 4.305402 4.978462 4.667389 13 H 1.089327 5.924091 2.487004 4.306091 5.389308 14 H 4.347488 2.765620 5.846807 5.007012 3.078312 15 O 4.918101 2.084702 5.583233 3.837993 1.432542 16 O 6.242030 3.265203 7.498919 6.081676 3.442894 17 H 4.854678 1.803696 4.762796 2.454217 1.108701 18 H 4.041063 4.066137 5.903856 5.550693 3.943835 19 S 5.064397 2.979195 6.305421 5.056319 2.701738 11 12 13 14 15 11 C 0.000000 12 H 2.728817 0.000000 13 H 4.664761 2.479547 0.000000 14 H 1.111610 3.319083 5.211814 0.000000 15 O 2.731502 4.871976 5.968096 3.207235 0.000000 16 O 2.608855 5.282254 7.186531 2.625681 2.577224 17 H 3.952073 5.561861 5.924458 4.179592 1.995952 18 H 1.105422 2.414888 4.727696 1.754386 3.651971 19 S 1.843071 4.284160 6.008248 2.443604 1.682725 16 17 18 19 16 O 0.000000 17 H 4.285212 0.000000 18 H 3.074106 5.012007 0.000000 19 S 1.463426 3.576801 2.419122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136540 0.6916312 0.5691720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610092045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787826691027E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-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=6.07D-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=2.24D-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 -0.000030674 0.000029042 0.000186197 2 6 0.000016166 -0.000007567 0.000114001 3 6 -0.000009634 -0.000015450 -0.000054083 4 6 -0.000001998 -0.000021635 -0.000124129 5 6 -0.000062753 0.000019130 -0.000077929 6 6 -0.000031009 0.000033146 0.000088184 7 1 0.000005124 0.000001021 -0.000015566 8 1 0.000013059 -0.000002326 0.000029789 9 1 0.000005451 -0.000005211 0.000015984 10 6 0.000024818 -0.000029918 -0.000136273 11 6 0.000016541 -0.000106590 -0.000202051 12 1 -0.000008819 0.000006906 -0.000013239 13 1 -0.000001246 0.000005277 0.000012087 14 1 -0.000011464 -0.000027615 -0.000056113 15 8 -0.000010031 -0.000107040 -0.000218495 16 8 -0.000260301 0.000190158 0.000310398 17 1 0.000002010 -0.000004317 -0.000013826 18 1 -0.000005178 0.000035535 -0.000028823 19 16 0.000349938 0.000007454 0.000183886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349938 RMS 0.000101398 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060856700 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.72474 # 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 -3.223593 0.323199 -0.173480 2 6 0 -2.160095 1.207198 0.022207 3 6 0 -0.866848 0.714802 0.234757 4 6 0 -0.634650 -0.675138 0.248700 5 6 0 -1.707926 -1.556411 0.039960 6 6 0 -2.995042 -1.057388 -0.168199 7 1 0 0.713562 1.638980 1.421020 8 1 0 -4.228862 0.708287 -0.334909 9 1 0 -2.337938 2.281910 0.005671 10 6 0 0.303524 1.643614 0.393074 11 6 0 0.731636 -1.191434 0.503034 12 1 0 -1.538763 -2.631471 0.045649 13 1 0 -3.824336 -1.745671 -0.326809 14 1 0 0.975509 -1.128423 1.585938 15 8 0 1.325381 1.264108 -0.536521 16 8 0 3.163274 -0.251006 0.445808 17 1 0 0.079549 2.688692 0.098349 18 1 0 0.837253 -2.263540 0.254925 19 16 0 2.009168 -0.270580 -0.454179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396701 0.000000 3 C 2.423686 1.400042 0.000000 4 C 2.806695 2.433407 1.409271 0.000000 5 C 2.423992 2.800412 2.429767 1.404327 0.000000 6 C 1.399387 2.421103 2.798614 2.427214 1.396074 7 H 4.446897 3.225061 2.181518 2.923552 4.240454 8 H 1.088540 2.157832 3.409941 3.895231 3.409473 9 H 2.157088 1.089453 2.161576 3.421168 3.889833 10 C 3.808547 2.529313 1.502507 2.505519 3.796153 11 C 4.289011 3.787709 2.502171 1.482560 2.509802 12 H 3.408334 3.888699 3.418300 2.164690 1.088302 13 H 2.159774 3.407483 3.887932 3.413406 2.156277 14 H 4.778620 4.210985 2.935549 2.141561 3.126347 15 O 4.659428 3.530433 2.387985 2.866875 4.181938 16 O 6.442460 5.535708 4.149604 3.826614 5.059386 17 H 4.071877 2.686378 2.193288 3.442098 4.606449 18 H 4.833758 4.591762 3.431456 2.165539 2.650316 19 S 5.273818 4.448992 3.117224 2.765409 3.964130 6 7 8 9 10 6 C 0.000000 7 H 4.852809 0.000000 8 H 2.160489 5.327009 0.000000 9 H 3.407775 3.424649 2.483521 0.000000 10 C 4.300114 1.106718 4.684797 2.744964 0.000000 11 C 3.789017 2.975612 5.377511 4.661949 2.869297 12 H 2.155044 5.020096 4.305280 4.978111 4.668091 13 H 1.089320 5.924802 2.487090 4.305964 5.389314 14 H 4.341350 2.784660 5.843683 5.010643 3.091710 15 O 4.918441 2.084902 5.585624 3.840546 1.432607 16 O 6.241163 3.244099 7.494894 6.072291 3.430821 17 H 4.853583 1.803697 4.761524 2.453223 1.108700 18 H 4.039842 4.074891 5.902981 5.550232 3.945859 19 S 5.073754 2.973447 6.315491 5.062016 2.700222 11 12 13 14 15 11 C 0.000000 12 H 2.727199 0.000000 13 H 4.663978 2.479357 0.000000 14 H 1.111812 3.309563 5.203663 0.000000 15 O 2.731829 4.870089 5.968444 3.217366 0.000000 16 O 2.607786 5.285442 7.187326 2.618411 2.576508 17 H 3.955295 5.561100 5.923229 4.193570 1.996145 18 H 1.105497 2.413425 4.726205 1.754765 3.648144 19 S 1.842910 4.290856 6.018462 2.442626 1.682145 16 17 18 19 16 O 0.000000 17 H 4.274566 0.000000 18 H 3.081737 5.012308 0.000000 19 S 1.463667 3.575753 2.418285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163035 0.6910705 0.5688092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635251249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788304832270E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=8.84D-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=6.05D-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=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-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 -0.000022634 0.000023399 0.000158891 2 6 0.000018130 -0.000009531 0.000095855 3 6 -0.000011359 -0.000012308 -0.000048225 4 6 -0.000000949 -0.000018799 -0.000105362 5 6 -0.000056423 0.000018577 -0.000064853 6 6 -0.000021490 0.000027318 0.000077681 7 1 0.000003970 0.000001172 -0.000013565 8 1 0.000013946 -0.000003068 0.000025671 9 1 0.000005432 -0.000005281 0.000013440 10 6 0.000020035 -0.000025255 -0.000117506 11 6 0.000018502 -0.000093827 -0.000172865 12 1 -0.000008101 0.000006727 -0.000011065 13 1 0.000000033 0.000004605 0.000010746 14 1 -0.000011209 -0.000023983 -0.000056444 15 8 -0.000002479 -0.000091401 -0.000181953 16 8 -0.000247137 0.000159144 0.000247395 17 1 0.000001702 -0.000004042 -0.000012104 18 1 -0.000004664 0.000038725 -0.000023530 19 16 0.000304694 0.000007827 0.000177792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304694 RMS 0.000087881 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 = 0.072895682 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 13.99407 # 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 -3.225751 0.325272 -0.161992 2 6 0 -2.160071 1.207552 0.028897 3 6 0 -0.865741 0.713479 0.231511 4 6 0 -0.634682 -0.676589 0.240751 5 6 0 -1.710290 -1.556117 0.035579 6 6 0 -2.998280 -1.055524 -0.162734 7 1 0 0.717774 1.640291 1.411656 8 1 0 -4.231781 0.711729 -0.315123 9 1 0 -2.336975 2.282482 0.016612 10 6 0 0.305244 1.642313 0.384665 11 6 0 0.731080 -1.197409 0.489467 12 1 0 -1.542117 -2.631356 0.036823 13 1 0 -3.829137 -1.742640 -0.318134 14 1 0 0.972749 -1.147750 1.573764 15 8 0 1.324641 1.260021 -0.546571 16 8 0 3.156495 -0.242380 0.464220 17 1 0 0.080648 2.686662 0.087828 18 1 0 0.834503 -2.266800 0.228700 19 16 0 2.015318 -0.270290 -0.452268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396614 0.000000 3 C 2.423880 1.400160 0.000000 4 C 2.807056 2.433450 1.409171 0.000000 5 C 2.423898 2.800038 2.429552 1.404492 0.000000 6 C 1.399407 2.420915 2.798664 2.427547 1.396008 7 H 4.444888 3.221998 2.181569 2.927130 4.243360 8 H 1.088529 2.157817 3.410137 3.895580 3.409404 9 H 2.156964 1.089459 2.161592 3.421132 3.889465 10 C 3.808065 2.528511 1.502463 2.506289 3.796604 11 C 4.289460 3.788762 2.503573 1.482707 2.508979 12 H 3.408196 3.888334 3.418086 2.164749 1.088312 13 H 2.159795 3.407322 3.887975 3.413702 2.156250 14 H 4.775986 4.212911 2.940385 2.140736 3.119531 15 O 4.661301 3.532299 2.387865 2.865185 4.180950 16 O 6.437968 5.527900 4.140798 3.822499 5.059174 17 H 4.070731 2.685528 2.193114 3.441881 4.605580 18 H 4.832922 4.591134 3.431166 2.165045 2.649215 19 S 5.282779 4.455267 3.120234 2.769089 3.971335 6 7 8 9 10 6 C 0.000000 7 H 4.853368 0.000000 8 H 2.160539 5.323728 0.000000 9 H 3.407605 3.419071 2.483466 0.000000 10 C 4.300145 1.106750 4.684046 2.743465 0.000000 11 C 3.788618 2.983815 5.377933 4.663282 2.873386 12 H 2.154874 5.024365 4.305157 4.977752 4.668831 13 H 1.089312 5.925436 2.487179 4.305835 5.389336 14 H 4.335090 2.804365 5.840607 5.014527 3.105475 15 O 4.919017 2.085077 5.588204 3.843180 1.432661 16 O 6.239834 3.223267 7.490282 6.062466 3.418776 17 H 4.852478 1.803703 4.760229 2.452210 1.108702 18 H 4.038643 4.083916 5.902085 5.549704 3.947861 19 S 5.082970 2.967854 6.325299 5.067440 2.698677 11 12 13 14 15 11 C 0.000000 12 H 2.725530 0.000000 13 H 4.663162 2.479167 0.000000 14 H 1.112012 3.299670 5.195313 0.000000 15 O 2.732152 4.868416 5.969053 3.227540 0.000000 16 O 2.606790 5.288367 7.187622 2.611424 2.575771 17 H 3.958584 5.560332 5.921989 4.207917 1.996318 18 H 1.105573 2.412062 4.724755 1.755158 3.644139 19 S 1.842737 4.297579 6.028554 2.441658 1.681600 16 17 18 19 16 O 0.000000 17 H 4.264012 0.000000 18 H 3.089562 5.012477 0.000000 19 S 1.463904 3.574663 2.417455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186274 0.6905550 0.5684810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667116127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788707568880E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-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=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-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 -0.000015390 0.000018220 0.000132147 2 6 0.000019454 -0.000011219 0.000078552 3 6 -0.000013281 -0.000009206 -0.000041993 4 6 0.000000010 -0.000016139 -0.000086860 5 6 -0.000050242 0.000018051 -0.000052546 6 6 -0.000012512 0.000021769 0.000066832 7 1 0.000002910 0.000001229 -0.000011629 8 1 0.000014710 -0.000003738 0.000021662 9 1 0.000005343 -0.000005308 0.000011009 10 6 0.000015483 -0.000020967 -0.000098798 11 6 0.000020369 -0.000081280 -0.000143521 12 1 -0.000007376 0.000006527 -0.000009018 13 1 0.000001269 0.000003975 0.000009340 14 1 -0.000010976 -0.000020239 -0.000056846 15 8 0.000003646 -0.000076577 -0.000147449 16 8 -0.000231883 0.000129243 0.000186538 17 1 0.000001431 -0.000003797 -0.000010322 18 1 -0.000004167 0.000041971 -0.000018064 19 16 0.000261199 0.000007483 0.000170965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261199 RMS 0.000075044 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 = 0.089329444 at pt 285 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 14.26340 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001358 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 -3.058163 0.273546 -0.576295 2 6 0 -2.180434 1.199048 -0.126160 3 6 0 -0.934211 0.819666 0.535498 4 6 0 -0.632276 -0.606759 0.667878 5 6 0 -1.614578 -1.555101 0.141892 6 6 0 -2.766094 -1.139457 -0.433788 7 1 0 0.820748 1.595500 1.544784 8 1 0 -3.994748 0.553252 -1.053539 9 1 0 -2.377453 2.266644 -0.231300 10 6 0 -0.021021 1.772109 0.885287 11 6 0 0.573120 -1.047691 1.138224 12 1 0 -1.385751 -2.614266 0.253613 13 1 0 -3.505840 -1.847674 -0.807340 14 1 0 1.201458 -0.465264 1.803975 15 8 0 1.424695 1.184919 -0.547385 16 8 0 3.208366 -0.653489 -0.150954 17 1 0 -0.134531 2.813364 0.608292 18 1 0 0.833993 -2.098016 1.157401 19 16 0 1.942553 -0.165446 -0.591832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352622 0.000000 3 C 2.458761 1.461093 0.000000 4 C 2.864931 2.507634 1.464027 0.000000 5 C 2.437967 2.824426 2.501468 1.463192 0.000000 6 C 1.449893 2.430276 2.851925 2.459799 1.352833 7 H 4.614379 3.457791 2.168054 2.780322 4.221991 8 H 1.087745 2.137480 3.458743 3.951596 3.396972 9 H 2.134204 1.090702 2.182813 3.480029 3.914969 10 C 3.688652 2.452446 1.365071 2.465748 3.763295 11 C 4.227464 3.772076 2.474337 1.366977 2.456860 12 H 3.438774 3.913708 3.474943 2.183901 1.089345 13 H 2.180222 3.391640 3.940963 3.460276 2.136239 14 H 4.935170 4.234685 2.796634 2.161787 3.446785 15 O 4.574654 3.629682 2.621161 2.986320 4.149698 16 O 6.348992 5.698392 4.449983 3.927239 4.915226 17 H 4.049883 2.707611 2.149331 3.456667 4.635899 18 H 4.876360 4.648111 3.467878 2.147889 2.705829 19 S 5.019972 4.367805 3.243006 2.900237 3.888788 6 7 8 9 10 6 C 0.000000 7 H 4.925462 0.000000 8 H 2.181500 5.570149 0.000000 9 H 3.434176 3.719328 2.495482 0.000000 10 C 4.213384 1.083836 4.586411 2.654073 0.000000 11 C 3.691882 2.685715 5.313403 4.643952 2.892793 12 H 2.133759 4.925229 4.306818 5.004187 4.637002 13 H 1.090108 6.008935 2.462537 4.304961 5.302055 14 H 4.604736 2.111604 6.016920 4.941080 2.710034 15 O 4.793573 2.215965 5.479559 3.965649 2.118357 16 O 6.000861 3.692452 7.359058 6.303571 4.169684 17 H 4.861672 1.809079 4.771904 2.456526 1.083431 18 H 4.051092 3.713799 5.935841 5.593937 3.972778 19 S 4.810929 2.987391 5.998437 4.970664 3.129157 11 12 13 14 15 11 C 0.000000 12 H 2.659674 0.000000 13 H 4.589456 2.491599 0.000000 14 H 1.085014 3.703442 5.557759 0.000000 15 O 2.924210 4.793121 5.794340 2.881290 0.000000 16 O 2.960050 5.011410 6.851094 2.807999 2.591984 17 H 3.960977 5.581265 5.924105 3.736834 2.533497 18 H 1.082408 2.451654 4.770433 1.794149 3.746050 19 S 2.376299 4.217713 5.706253 2.525669 1.446941 16 17 18 19 16 O 0.000000 17 H 4.875499 0.000000 18 H 3.071824 5.035992 0.000000 19 S 1.426479 3.824642 2.832588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9969945 0.6881634 0.5905064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9567908820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= 0.008549 0.007176 0.006251 Rot= 0.999979 0.005733 0.002458 -0.001786 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387328114186E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-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=4.64D-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=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-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=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089893 -0.000130491 -0.000126769 2 6 -0.000127621 0.000079530 0.000062933 3 6 -0.000481123 -0.000071795 0.000205338 4 6 -0.000379646 0.000074742 0.000121597 5 6 0.000056311 -0.000052676 -0.000016749 6 6 -0.000081023 0.000009342 -0.000120088 7 1 -0.000163749 0.000092516 -0.000065844 8 1 0.000000559 -0.000012169 -0.000023826 9 1 -0.000021816 0.000002626 -0.000013144 10 6 -0.000928247 0.000622967 0.001404983 11 6 -0.000575497 -0.000327634 0.001401227 12 1 0.000002734 -0.000007361 -0.000022007 13 1 0.000001960 -0.000000977 -0.000016402 14 1 -0.000070399 -0.000058048 -0.000041220 15 8 0.001257393 0.000164497 -0.001531609 16 8 0.000155315 -0.000427837 -0.000118593 17 1 -0.000205052 0.000052178 0.000275945 18 1 -0.000084228 -0.000028567 0.000150378 19 16 0.001734020 0.000019157 -0.001526151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734020 RMS 0.000527804 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 = 0.000002603 at pt 28 Maximum DWI gradient std dev = 0.073432849 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.26925 # 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 -3.058802 0.273600 -0.577481 2 6 0 -2.183499 1.199333 -0.126246 3 6 0 -0.936429 0.822260 0.538937 4 6 0 -0.633001 -0.607550 0.670866 5 6 0 -1.615374 -1.555814 0.140752 6 6 0 -2.765947 -1.140559 -0.434842 7 1 0 0.819599 1.598560 1.540270 8 1 0 -3.994924 0.551785 -1.056677 9 1 0 -2.380631 2.266889 -0.232040 10 6 0 -0.036278 1.777239 0.900610 11 6 0 0.562897 -1.050907 1.152972 12 1 0 -1.385601 -2.614940 0.251569 13 1 0 -3.505624 -1.848188 -0.809496 14 1 0 1.201317 -0.462712 1.803171 15 8 0 1.436535 1.183392 -0.560140 16 8 0 3.209779 -0.657278 -0.151996 17 1 0 -0.157100 2.820706 0.636284 18 1 0 0.824902 -2.100730 1.173914 19 16 0 1.949357 -0.163875 -0.598308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351573 0.000000 3 C 2.460057 1.462817 0.000000 4 C 2.866933 2.510828 1.467593 0.000000 5 C 2.438462 2.825755 2.504945 1.464678 0.000000 6 C 1.451191 2.430962 2.854477 2.460924 1.351874 7 H 4.613283 3.457637 2.165398 2.780797 4.223484 8 H 1.087814 2.136886 3.460278 3.953604 3.396772 9 H 2.133646 1.090747 2.183364 3.483080 3.916331 10 C 3.685286 2.449278 1.361274 2.469024 3.765657 11 C 4.226759 3.773946 2.476645 1.363511 2.454462 12 H 3.439562 3.915107 3.478315 2.184452 1.089415 13 H 2.180703 3.391494 3.943389 3.461592 2.135766 14 H 4.935410 4.235802 2.796319 2.160513 3.448515 15 O 4.586510 3.645979 2.639952 3.000970 4.160366 16 O 6.351588 5.703956 4.456171 3.930207 4.916825 17 H 4.047326 2.704920 2.147235 3.461302 4.639616 18 H 4.877292 4.650947 3.471218 2.146654 2.705421 19 S 5.027273 4.377405 3.254773 2.911395 3.897565 6 7 8 9 10 6 C 0.000000 7 H 4.925442 0.000000 8 H 2.181992 5.569515 0.000000 9 H 3.435156 3.718766 2.495506 0.000000 10 C 4.212846 1.083336 4.582967 2.649272 0.000000 11 C 3.689227 2.689901 5.312711 4.646546 2.901914 12 H 2.133147 4.927194 4.306764 5.005619 4.640384 13 H 1.090057 6.009078 2.461784 4.304988 5.301372 14 H 4.605146 2.112740 6.017379 4.941979 2.713603 15 O 4.803884 2.228160 5.490557 3.981504 2.157689 16 O 6.001905 3.696692 7.361251 6.309505 4.191866 17 H 4.862614 1.806868 4.768963 2.450467 1.083184 18 H 4.050213 3.717390 5.936505 5.597164 3.981830 19 S 4.818166 2.992666 6.004727 4.979113 3.155539 11 12 13 14 15 11 C 0.000000 12 H 2.656195 0.000000 13 H 4.586916 2.491639 0.000000 14 H 1.084579 3.705630 5.558855 0.000000 15 O 2.947895 4.801109 5.803239 2.889675 0.000000 16 O 2.977225 5.011269 6.851803 2.809706 2.588250 17 H 3.971743 5.586006 5.924648 3.740021 2.579128 18 H 1.082226 2.449786 4.769816 1.794646 3.763840 19 S 2.403348 4.225157 5.712996 2.532976 1.442071 16 17 18 19 16 O 0.000000 17 H 4.904450 0.000000 18 H 3.086945 5.047168 0.000000 19 S 1.425239 3.856047 2.855972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9825850 0.6852766 0.5889605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5752479297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000378 0.000093 0.000335 Rot= 1.000000 -0.000052 0.000035 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423143821769E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 -0.000120867 -0.000100797 -0.000186319 2 6 -0.000333042 0.000067799 0.000062973 3 6 -0.000535585 0.000120969 0.000422523 4 6 -0.000352570 0.000027113 0.000335144 5 6 -0.000019204 -0.000080070 -0.000089199 6 6 -0.000043167 -0.000073520 -0.000187082 7 1 -0.000130789 0.000087860 -0.000062159 8 1 0.000000865 -0.000018549 -0.000038671 9 1 -0.000038662 0.000001858 -0.000009420 10 6 -0.001752376 0.000805127 0.002089489 11 6 -0.001161285 -0.000414632 0.002063021 12 1 0.000001016 -0.000007651 -0.000023719 13 1 0.000004252 -0.000005152 -0.000028014 14 1 -0.000067343 -0.000029563 -0.000002308 15 8 0.002052882 -0.000004865 -0.002311768 16 8 0.000258982 -0.000720064 -0.000190991 17 1 -0.000286426 0.000046724 0.000370767 18 1 -0.000125455 -0.000037872 0.000225231 19 16 0.002648775 0.000335287 -0.002439496 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648775 RMS 0.000820822 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038575302 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.53848 # 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 -3.059550 0.273458 -0.578804 2 6 0 -2.186737 1.199530 -0.126017 3 6 0 -0.939121 0.824587 0.542557 4 6 0 -0.634183 -0.608067 0.673991 5 6 0 -1.616162 -1.556394 0.139753 6 6 0 -2.765829 -1.141616 -0.436140 7 1 0 0.817331 1.602059 1.537192 8 1 0 -3.995030 0.550247 -1.060197 9 1 0 -2.384147 2.267011 -0.232412 10 6 0 -0.051002 1.782070 0.915632 11 6 0 0.552793 -1.053640 1.167834 12 1 0 -1.385409 -2.615462 0.249652 13 1 0 -3.505138 -1.848840 -0.812142 14 1 0 1.199920 -0.460440 1.804050 15 8 0 1.448203 1.182385 -0.572730 16 8 0 3.211341 -0.661475 -0.153050 17 1 0 -0.180130 2.827599 0.664619 18 1 0 0.815039 -2.103177 1.191628 19 16 0 1.956504 -0.162384 -0.605072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350714 0.000000 3 C 2.461181 1.464281 0.000000 4 C 2.868622 2.513532 1.470632 0.000000 5 C 2.438863 2.826889 2.507928 1.465953 0.000000 6 C 1.452261 2.431561 2.856688 2.461906 1.351083 7 H 4.612248 3.457270 2.163073 2.781487 4.224992 8 H 1.087876 2.136396 3.461598 3.955300 3.396591 9 H 2.133169 1.090783 2.183865 3.485687 3.917491 10 C 3.682474 2.446579 1.358203 2.472094 3.767899 11 C 4.226222 3.775691 2.478813 1.360635 2.452362 12 H 3.440196 3.916301 3.481221 2.184957 1.089472 13 H 2.181088 3.391388 3.945486 3.462729 2.135382 14 H 4.935553 4.236756 2.796096 2.159342 3.449829 15 O 4.598481 3.662326 2.659173 3.016018 4.171196 16 O 6.354482 5.709931 4.463024 3.933815 4.918476 17 H 4.044849 2.702256 2.145466 3.465553 4.642959 18 H 4.878039 4.653463 3.474215 2.145587 2.704839 19 S 5.035022 4.387566 3.267385 2.923404 3.906657 6 7 8 9 10 6 C 0.000000 7 H 4.925528 0.000000 8 H 2.182381 5.568802 0.000000 9 H 3.435975 3.717945 2.495486 0.000000 10 C 4.212543 1.082932 4.580027 2.645135 0.000000 11 C 3.686966 2.694280 5.312181 4.648981 2.910228 12 H 2.132626 4.929230 4.306686 5.006836 4.643540 13 H 1.090010 6.009311 2.461127 4.304990 5.300922 14 H 4.605390 2.114590 6.017716 4.942843 2.717157 15 O 4.814323 2.241851 5.501456 3.997392 2.196010 16 O 6.003102 3.702944 7.363625 6.315997 4.213773 17 H 4.863351 1.805064 4.766003 2.444712 1.082964 18 H 4.049301 3.721316 5.937015 5.600109 3.990156 19 S 4.825749 3.000045 6.011301 4.988194 3.181748 11 12 13 14 15 11 C 0.000000 12 H 2.653106 0.000000 13 H 4.584697 2.491660 0.000000 14 H 1.084172 3.707316 5.559648 0.000000 15 O 2.971721 4.809294 5.812163 2.899931 0.000000 16 O 2.994396 5.011022 6.852396 2.813623 2.585461 17 H 3.981760 5.590332 5.924997 3.743533 2.624734 18 H 1.082066 2.447800 4.769037 1.794931 3.782693 19 S 2.430625 4.232791 5.719838 2.542661 1.437991 16 17 18 19 16 O 0.000000 17 H 4.933994 0.000000 18 H 3.103051 5.057732 0.000000 19 S 1.424090 3.888099 2.880581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9681699 0.6822772 0.5873626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1853435230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000415 0.000092 0.000382 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470888494397E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.27D-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=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-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=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155246 -0.000113679 -0.000236632 2 6 -0.000472203 0.000048383 0.000110109 3 6 -0.000627684 0.000192311 0.000556488 4 6 -0.000395465 0.000034655 0.000454606 5 6 -0.000056254 -0.000075029 -0.000110581 6 6 -0.000030346 -0.000112675 -0.000254174 7 1 -0.000128783 0.000088809 -0.000041640 8 1 0.000001146 -0.000022860 -0.000050209 9 1 -0.000051413 0.000000202 -0.000003858 10 6 -0.002119460 0.000857054 0.002423961 11 6 -0.001456052 -0.000390096 0.002443420 12 1 0.000003450 -0.000006147 -0.000027785 13 1 0.000009142 -0.000008924 -0.000040614 14 1 -0.000072242 -0.000012145 0.000022918 15 8 0.002433558 0.000010641 -0.002724630 16 8 0.000339197 -0.000966859 -0.000236211 17 1 -0.000329866 0.000044223 0.000428152 18 1 -0.000152057 -0.000034564 0.000273023 19 16 0.003260578 0.000466699 -0.002986341 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260578 RMS 0.000987037 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 = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021699954 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.80775 # 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 -3.060443 0.273113 -0.580250 2 6 0 -2.190226 1.199624 -0.125431 3 6 0 -0.942297 0.826689 0.546360 4 6 0 -0.635801 -0.608301 0.677253 5 6 0 -1.616928 -1.556830 0.138861 6 6 0 -2.765717 -1.142656 -0.437713 7 1 0 0.813939 1.605716 1.535693 8 1 0 -3.995128 0.548609 -1.064044 9 1 0 -2.388103 2.267000 -0.232306 10 6 0 -0.065181 1.786516 0.930359 11 6 0 0.542825 -1.055734 1.182761 12 1 0 -1.385055 -2.615811 0.247714 13 1 0 -3.504317 -1.849664 -0.815376 14 1 0 1.197463 -0.458060 1.806297 15 8 0 1.459675 1.181855 -0.585219 16 8 0 3.213023 -0.666207 -0.154153 17 1 0 -0.203166 2.833937 0.693111 18 1 0 0.804662 -2.105125 1.210371 19 16 0 1.964004 -0.160928 -0.612038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350023 0.000000 3 C 2.462161 1.465507 0.000000 4 C 2.870034 2.515777 1.473184 0.000000 5 C 2.439169 2.827819 2.510447 1.467032 0.000000 6 C 1.453128 2.432074 2.858598 2.462768 1.350442 7 H 4.611277 3.456769 2.161025 2.782182 4.226340 8 H 1.087930 2.135999 3.462732 3.956721 3.396423 9 H 2.132766 1.090810 2.184301 3.487867 3.918437 10 C 3.680207 2.444371 1.355749 2.474837 3.769927 11 C 4.225823 3.777245 2.480749 1.358269 2.450583 12 H 3.440687 3.917280 3.483681 2.185402 1.089520 13 H 2.181396 3.391315 3.947295 3.463714 2.135078 14 H 4.935583 4.237443 2.795817 2.158279 3.450860 15 O 4.610564 3.678790 2.678821 3.031421 4.182125 16 O 6.357692 5.716402 4.470586 3.938024 4.920111 17 H 4.042685 2.699888 2.144037 3.469355 4.645939 18 H 4.878665 4.655651 3.476825 2.144675 2.704230 19 S 5.043259 4.398353 3.280832 2.936222 3.916052 6 7 8 9 10 6 C 0.000000 7 H 4.925628 0.000000 8 H 2.182686 5.568055 0.000000 9 H 3.436646 3.717014 2.495433 0.000000 10 C 4.212430 1.082576 4.577614 2.641708 0.000000 11 C 3.685097 2.698403 5.311786 4.651163 2.917493 12 H 2.132188 4.931100 4.306593 5.007830 4.646348 13 H 1.089964 6.009535 2.460578 4.304977 5.300666 14 H 4.605545 2.116480 6.017910 4.943494 2.720232 15 O 4.824836 2.257189 5.512273 4.013413 2.233334 16 O 6.004394 3.711175 7.366215 6.323166 4.235404 17 H 4.864023 1.803601 4.763328 2.439624 1.082782 18 H 4.048473 3.725086 5.937445 5.602726 3.997488 19 S 4.833677 3.009390 6.018223 4.997986 3.207666 11 12 13 14 15 11 C 0.000000 12 H 2.650447 0.000000 13 H 4.582820 2.491669 0.000000 14 H 1.083772 3.708701 5.560258 0.000000 15 O 2.995526 4.817523 5.821022 2.911602 0.000000 16 O 3.011483 5.010467 6.852770 2.819427 2.583676 17 H 3.990715 5.594192 5.925306 3.746757 2.669933 18 H 1.081916 2.445888 4.768251 1.795061 3.802292 19 S 2.457993 4.240497 5.726754 2.554254 1.434619 16 17 18 19 16 O 0.000000 17 H 4.963790 0.000000 18 H 3.119714 5.067308 0.000000 19 S 1.423030 3.920364 2.906054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9538628 0.6791699 0.5857182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7897515142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524523910445E-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=2.32D-04 Max=3.33D-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=7.66D-06 Max=7.36D-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=7.53D-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 -0.000183433 -0.000132432 -0.000269359 2 6 -0.000571726 0.000025480 0.000167403 3 6 -0.000703886 0.000221604 0.000642563 4 6 -0.000440990 0.000057621 0.000534033 5 6 -0.000075867 -0.000056993 -0.000111219 6 6 -0.000016209 -0.000134866 -0.000314248 7 1 -0.000127733 0.000085490 -0.000014959 8 1 0.000001119 -0.000025663 -0.000057549 9 1 -0.000061550 -0.000001755 0.000004223 10 6 -0.002244455 0.000824165 0.002523770 11 6 -0.001584818 -0.000299404 0.002594599 12 1 0.000006162 -0.000003566 -0.000029053 13 1 0.000015018 -0.000012165 -0.000051924 14 1 -0.000079441 0.000001633 0.000046035 15 8 0.002579182 0.000055703 -0.002878617 16 8 0.000383300 -0.001151617 -0.000265717 17 1 -0.000341714 0.000033599 0.000445552 18 1 -0.000165618 -0.000025606 0.000297893 19 16 0.003612659 0.000538773 -0.003263425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612659 RMS 0.001063196 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015036848 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.07703 # 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 -3.061476 0.272584 -0.581807 2 6 0 -2.194004 1.199624 -0.124486 3 6 0 -0.945947 0.828618 0.550375 4 6 0 -0.637829 -0.608270 0.680703 5 6 0 -1.617674 -1.557131 0.138076 6 6 0 -2.765570 -1.143696 -0.439578 7 1 0 0.809537 1.609370 1.535699 8 1 0 -3.995248 0.546854 -1.068162 9 1 0 -2.392559 2.266867 -0.231639 10 6 0 -0.078875 1.790563 0.944771 11 6 0 0.532987 -1.057157 1.197667 12 1 0 -1.384541 -2.615991 0.245802 13 1 0 -3.503119 -1.850659 -0.819247 14 1 0 1.194075 -0.455422 1.809714 15 8 0 1.471012 1.181697 -0.597584 16 8 0 3.214780 -0.671467 -0.155320 17 1 0 -0.225831 2.839621 0.721278 18 1 0 0.793985 -2.106484 1.229814 19 16 0 1.971833 -0.159473 -0.619167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349464 0.000000 3 C 2.463021 1.466536 0.000000 4 C 2.871219 2.517636 1.475321 0.000000 5 C 2.439396 2.828567 2.512569 1.467949 0.000000 6 C 1.453835 2.432513 2.860255 2.463533 1.349918 7 H 4.610376 3.456206 2.159203 2.782771 4.227461 8 H 1.087978 2.135676 3.463710 3.957916 3.396266 9 H 2.132424 1.090831 2.184672 3.489679 3.919195 10 C 3.678398 2.442599 1.353772 2.477208 3.771699 11 C 4.225507 3.778576 2.482415 1.356305 2.449092 12 H 3.441063 3.918069 3.485752 2.185786 1.089561 13 H 2.181648 3.391269 3.948863 3.464573 2.134838 14 H 4.935492 4.237852 2.795423 2.157291 3.451676 15 O 4.622789 3.695468 2.698919 3.047165 4.193131 16 O 6.361172 5.723362 4.478829 3.942782 4.921696 17 H 4.040865 2.697890 2.142873 3.472657 4.648524 18 H 4.879192 4.657527 3.479055 2.143888 2.703660 19 S 5.051957 4.409768 3.295086 2.949817 3.925738 6 7 8 9 10 6 C 0.000000 7 H 4.925696 0.000000 8 H 2.182930 5.567314 0.000000 9 H 3.437196 3.716074 2.495361 0.000000 10 C 4.212438 1.082267 4.575663 2.638928 0.000000 11 C 3.683551 2.702057 5.311473 4.653050 2.923669 12 H 2.131817 4.932696 4.306493 5.008628 4.648768 13 H 1.089919 6.009706 2.460126 4.304956 5.300538 14 H 4.605631 2.118094 6.017957 4.943878 2.722678 15 O 4.835395 2.274060 5.523085 4.029726 2.269741 16 O 6.005697 3.721150 7.368995 6.331025 4.256754 17 H 4.864635 1.802439 4.761027 2.435325 1.082621 18 H 4.047748 3.728454 5.937815 5.605007 4.003761 19 S 4.841894 3.020461 6.025492 5.008515 3.233256 11 12 13 14 15 11 C 0.000000 12 H 2.648193 0.000000 13 H 4.581238 2.491674 0.000000 14 H 1.083386 3.709871 5.560734 0.000000 15 O 3.019153 4.825756 5.829777 2.924370 0.000000 16 O 3.028423 5.009574 6.852844 2.826886 2.582739 17 H 3.998454 5.597534 5.925585 3.749418 2.714293 18 H 1.081776 2.444146 4.767515 1.795093 3.822287 19 S 2.485357 4.248282 5.733694 2.567481 1.431791 16 17 18 19 16 O 0.000000 17 H 4.993392 0.000000 18 H 3.136578 5.075686 0.000000 19 S 1.422044 3.952352 2.932048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9397482 0.6759684 0.5840351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3914617706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000462 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580088677935E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=2.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.64D-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=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204525 -0.000150671 -0.000287280 2 6 -0.000641823 0.000004096 0.000224105 3 6 -0.000762856 0.000226853 0.000694489 4 6 -0.000482630 0.000085125 0.000586846 5 6 -0.000084367 -0.000035411 -0.000099640 6 6 0.000001292 -0.000146727 -0.000365660 7 1 -0.000126743 0.000078781 0.000011377 8 1 0.000000710 -0.000027447 -0.000061203 9 1 -0.000069651 -0.000003580 0.000013420 10 6 -0.002223844 0.000747340 0.002478482 11 6 -0.001605550 -0.000181800 0.002592163 12 1 0.000008674 -0.000000824 -0.000028253 13 1 0.000021236 -0.000014676 -0.000061695 14 1 -0.000085448 0.000013545 0.000064639 15 8 0.002585376 0.000103334 -0.002865804 16 8 0.000396928 -0.001279264 -0.000285328 17 1 -0.000331903 0.000021913 0.000434341 18 1 -0.000168380 -0.000014115 0.000304180 19 16 0.003773505 0.000573526 -0.003349176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773505 RMS 0.001080106 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 = 0.000000608 at pt 67 Maximum DWI gradient std dev = 0.011738167 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.34632 # 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 -3.062646 0.271887 -0.583463 2 6 0 -2.198103 1.199539 -0.123181 3 6 0 -0.950067 0.830414 0.554624 4 6 0 -0.640254 -0.607997 0.684385 5 6 0 -1.618402 -1.557312 0.137402 6 6 0 -2.765351 -1.144752 -0.441755 7 1 0 0.804218 1.612904 1.537119 8 1 0 -3.995417 0.544967 -1.072493 9 1 0 -2.397571 2.266624 -0.230346 10 6 0 -0.092134 1.794219 0.958843 11 6 0 0.523284 -1.057899 1.212474 12 1 0 -1.383870 -2.616017 0.243956 13 1 0 -3.501501 -1.851824 -0.823804 14 1 0 1.189870 -0.452418 1.814129 15 8 0 1.482280 1.181835 -0.609801 16 8 0 3.216575 -0.677244 -0.156566 17 1 0 -0.247827 2.844625 0.748706 18 1 0 0.783215 -2.107189 1.249635 19 16 0 1.979967 -0.158001 -0.626422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349012 0.000000 3 C 2.463775 1.467401 0.000000 4 C 2.872215 2.519175 1.477108 0.000000 5 C 2.439560 2.829166 2.514355 1.468729 0.000000 6 C 1.454417 2.432891 2.861696 2.464211 1.349489 7 H 4.609537 3.455633 2.157569 2.783173 4.228305 8 H 1.088019 2.135415 3.464556 3.958922 3.396119 9 H 2.132134 1.090845 2.184982 3.491181 3.919800 10 C 3.676975 2.441214 1.352169 2.479193 3.773197 11 C 4.225235 3.779676 2.483799 1.354663 2.447859 12 H 3.441351 3.918702 3.487490 2.186112 1.089594 13 H 2.181858 3.391244 3.950225 3.465325 2.134646 14 H 4.935276 4.237982 2.794877 2.156358 3.452332 15 O 4.635197 3.712455 2.719502 3.063260 4.204220 16 O 6.364880 5.730808 4.487731 3.948053 4.923204 17 H 4.039414 2.696307 2.141928 3.475447 4.650722 18 H 4.879640 4.659112 3.480921 2.143209 2.703181 19 S 5.061086 4.421813 3.310126 2.964164 3.935703 6 7 8 9 10 6 C 0.000000 7 H 4.925691 0.000000 8 H 2.183127 5.566602 0.000000 9 H 3.437651 3.715204 2.495281 0.000000 10 C 4.212518 1.082001 4.574120 2.636736 0.000000 11 C 3.682273 2.705089 5.311207 4.654630 2.928762 12 H 2.131504 4.933940 4.306395 5.009265 4.650787 13 H 1.089876 6.009785 2.459757 4.304935 5.300494 14 H 4.605660 2.119201 6.017854 4.943966 2.724413 15 O 4.845989 2.292347 5.533972 4.046480 2.305307 16 O 6.006940 3.732668 7.371943 6.339593 4.277829 17 H 4.865208 1.801537 4.759162 2.431878 1.082475 18 H 4.047147 3.731243 5.938142 5.606958 4.008962 19 S 4.850342 3.033052 6.033105 5.019813 3.258502 11 12 13 14 15 11 C 0.000000 12 H 2.646317 0.000000 13 H 4.579917 2.491679 0.000000 14 H 1.083020 3.710895 5.561114 0.000000 15 O 3.042493 4.833983 5.838403 2.937979 0.000000 16 O 3.045157 5.008328 6.852545 2.835793 2.582514 17 H 4.004921 5.600355 5.925860 3.751345 2.757478 18 H 1.081644 2.442652 4.766880 1.795074 3.842378 19 S 2.512624 4.256148 5.740599 2.582098 1.429381 16 17 18 19 16 O 0.000000 17 H 5.022466 0.000000 18 H 3.153313 5.082759 0.000000 19 S 1.421118 3.983693 2.958232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9258796 0.6726849 0.5823174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9925516875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000474 0.000092 0.000473 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.635072884756E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-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=2.56D-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 -0.000218451 -0.000165188 -0.000293098 2 6 -0.000689523 -0.000013794 0.000274224 3 6 -0.000803972 0.000220133 0.000722109 4 6 -0.000516035 0.000110600 0.000621175 5 6 -0.000086284 -0.000015320 -0.000081556 6 6 0.000021981 -0.000152316 -0.000407207 7 1 -0.000124493 0.000070038 0.000034351 8 1 -0.000000011 -0.000028502 -0.000061923 9 1 -0.000075993 -0.000005126 0.000022609 10 6 -0.002122114 0.000653656 0.002347111 11 6 -0.001558636 -0.000061615 0.002490762 12 1 0.000010738 0.000001649 -0.000026037 13 1 0.000027347 -0.000016376 -0.000069751 14 1 -0.000089163 0.000023690 0.000077861 15 8 0.002514005 0.000142440 -0.002749727 16 8 0.000387543 -0.001356557 -0.000298101 17 1 -0.000308948 0.000012049 0.000404600 18 1 -0.000163002 -0.000002290 0.000296486 19 16 0.003795013 0.000582829 -0.003303887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795013 RMS 0.001059118 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= -0.0000071962 Current lowest Hessian eigenvalue = 0.0000445089 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 33 Maximum DWI gradient std dev = 0.009880362 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.61561 # 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 -3.063949 0.271033 -0.585203 2 6 0 -2.202548 1.199378 -0.121517 3 6 0 -0.954654 0.832111 0.559126 4 6 0 -0.643064 -0.607500 0.688335 5 6 0 -1.619116 -1.557389 0.136847 6 6 0 -2.765024 -1.145834 -0.444255 7 1 0 0.798070 1.616250 1.539847 8 1 0 -3.995660 0.542934 -1.076984 9 1 0 -2.403187 2.266284 -0.228380 10 6 0 -0.105011 1.797516 0.972552 11 6 0 0.513728 -1.057972 1.227106 12 1 0 -1.383050 -2.615901 0.242213 13 1 0 -3.499425 -1.853152 -0.829086 14 1 0 1.184949 -0.448985 1.819385 15 8 0 1.493547 1.182215 -0.621843 16 8 0 3.218373 -0.683519 -0.157903 17 1 0 -0.268954 2.848980 0.775062 18 1 0 0.772537 -2.107212 1.269524 19 16 0 1.988374 -0.156507 -0.633772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348644 0.000000 3 C 2.464432 1.468128 0.000000 4 C 2.873048 2.520449 1.478601 0.000000 5 C 2.439677 2.829649 2.515858 1.469390 0.000000 6 C 1.454900 2.433220 2.862950 2.464808 1.349134 7 H 4.608756 3.455086 2.156091 2.783344 4.228851 8 H 1.088055 2.135202 3.465285 3.959766 3.395983 9 H 2.131890 1.090854 2.185239 3.492425 3.920285 10 C 3.675876 2.440167 1.350859 2.480803 3.774428 11 C 4.224983 3.780551 2.484905 1.353280 2.446856 12 H 3.441573 3.919213 3.488946 2.186385 1.089622 13 H 2.182036 3.391237 3.951409 3.465980 2.134494 14 H 4.934937 4.237846 2.794165 2.155466 3.452865 15 O 4.647834 3.729844 2.740610 3.079732 4.215413 16 O 6.368777 5.738729 4.497268 3.953808 4.924614 17 H 4.038332 2.695148 2.141162 3.477749 4.652564 18 H 4.880029 4.660436 3.482452 2.142625 2.702826 19 S 5.070612 4.434485 3.325925 2.979233 3.945923 6 7 8 9 10 6 C 0.000000 7 H 4.925587 0.000000 8 H 2.183288 5.565937 0.000000 9 H 3.438034 3.714461 2.495202 0.000000 10 C 4.212638 1.081775 4.572933 2.635070 0.000000 11 C 3.681220 2.707420 5.310961 4.655911 2.932822 12 H 2.131240 4.934799 4.306303 5.009777 4.652422 13 H 1.089834 6.009747 2.459457 4.304920 5.300502 14 H 4.605643 2.119673 6.017604 4.943758 2.725416 15 O 4.856622 2.311920 5.545018 4.063810 2.340102 16 O 6.008059 3.745552 7.375037 6.348877 4.298644 17 H 4.865762 1.800850 4.757757 2.429276 1.082339 18 H 4.046681 3.733349 5.938440 5.608601 4.013126 19 S 4.858958 3.046984 6.041052 5.031905 3.283404 11 12 13 14 15 11 C 0.000000 12 H 2.644792 0.000000 13 H 4.578825 2.491688 0.000000 14 H 1.082681 3.711821 5.561425 0.000000 15 O 3.065468 4.842219 5.846894 2.952226 0.000000 16 O 3.061629 5.006725 6.851813 2.845960 2.582872 17 H 4.010139 5.602684 5.926152 3.752469 2.799260 18 H 1.081520 2.441452 4.766379 1.795034 3.862312 19 S 2.539702 4.264090 5.747407 2.597886 1.427295 16 17 18 19 16 O 0.000000 17 H 5.050785 0.000000 18 H 3.169632 5.088520 0.000000 19 S 1.420244 4.014137 2.984300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9122891 0.6693315 0.5805674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5944691731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687955893625E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=9.31D-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=9.49D-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 -0.000225856 -0.000175093 -0.000289504 2 6 -0.000719404 -0.000027872 0.000315155 3 6 -0.000828214 0.000207932 0.000731898 4 6 -0.000539572 0.000131189 0.000641005 5 6 -0.000084433 0.000001258 -0.000060694 6 6 0.000044250 -0.000153874 -0.000438199 7 1 -0.000120774 0.000060732 0.000052550 8 1 -0.000000889 -0.000029003 -0.000060492 9 1 -0.000080718 -0.000006409 0.000030998 10 6 -0.001979873 0.000560256 0.002169155 11 6 -0.001471331 0.000046603 0.002330000 12 1 0.000012278 0.000003686 -0.000022976 13 1 0.000033008 -0.000017270 -0.000075934 14 1 -0.000090423 0.000031899 0.000086079 15 8 0.002403475 0.000171305 -0.002574037 16 8 0.000362620 -0.001391317 -0.000305574 17 1 -0.000279610 0.000005283 0.000364743 18 1 -0.000152139 0.000008345 0.000279176 19 16 0.003717605 0.000572349 -0.003173349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717605 RMS 0.001014899 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008540561 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88490 # 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 -3.065379 0.270032 -0.587011 2 6 0 -2.207356 1.199152 -0.119495 3 6 0 -0.959698 0.833735 0.563893 4 6 0 -0.646245 -0.606802 0.692575 5 6 0 -1.619815 -1.557379 0.136416 6 6 0 -2.764563 -1.146951 -0.447081 7 1 0 0.791178 1.619392 1.543749 8 1 0 -3.995992 0.540743 -1.081588 9 1 0 -2.409440 2.265852 -0.225714 10 6 0 -0.117556 1.800504 0.985870 11 6 0 0.504336 -1.057411 1.241490 12 1 0 -1.382090 -2.615660 0.240602 13 1 0 -3.496866 -1.854635 -0.835112 14 1 0 1.179412 -0.445107 1.825342 15 8 0 1.504883 1.182801 -0.633682 16 8 0 3.220149 -0.690260 -0.159338 17 1 0 -0.289113 2.852757 0.800106 18 1 0 0.762109 -2.106559 1.289204 19 16 0 1.997018 -0.154995 -0.641185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348346 0.000000 3 C 2.465001 1.468740 0.000000 4 C 2.873740 2.521506 1.479851 0.000000 5 C 2.439760 2.830046 2.517126 1.469949 0.000000 6 C 1.455304 2.433514 2.864040 2.465329 1.348840 7 H 4.608030 3.454590 2.154749 2.783276 4.229108 8 H 1.088087 2.135028 3.465910 3.960469 3.395860 9 H 2.131687 1.090858 2.185449 3.493458 3.920682 10 C 3.675045 2.439410 1.349781 2.482066 3.775412 11 C 4.224735 3.781221 2.485754 1.352108 2.446053 12 H 3.441747 3.919633 3.490167 2.186609 1.089645 13 H 2.182188 3.391247 3.952438 3.466548 2.134373 14 H 4.934482 4.237473 2.793293 2.154607 3.453302 15 O 4.660753 3.747716 2.762281 3.096609 4.226745 16 O 6.372827 5.747110 4.507410 3.960016 4.925913 17 H 4.037600 2.694390 2.140545 3.479606 4.654091 18 H 4.880371 4.661531 3.483680 2.142125 2.702606 19 S 5.080496 4.447767 3.342450 2.994977 3.956366 6 7 8 9 10 6 C 0.000000 7 H 4.925379 0.000000 8 H 2.183420 5.565328 0.000000 9 H 3.438363 3.713874 2.495130 0.000000 10 C 4.212776 1.081585 4.572051 2.633860 0.000000 11 C 3.680353 2.709043 5.310720 4.656915 2.935944 12 H 2.131020 4.935277 4.306222 5.010196 4.653706 13 H 1.089795 6.009590 2.459209 4.304913 5.300543 14 H 4.605587 2.119476 6.017221 4.943277 2.725730 15 O 4.867313 2.332636 5.556302 4.081833 2.374198 16 O 6.009005 3.759640 7.378252 6.358874 4.319222 17 H 4.866312 1.800340 4.756799 2.427458 1.082210 18 H 4.046350 3.734749 5.938719 5.609962 4.016336 19 S 4.867680 3.062097 6.049312 5.044798 3.307976 11 12 13 14 15 11 C 0.000000 12 H 2.643582 0.000000 13 H 4.577932 2.491706 0.000000 14 H 1.082371 3.712681 5.561687 0.000000 15 O 3.088027 4.850494 5.855261 2.966953 0.000000 16 O 3.077785 5.004770 6.850601 2.857212 2.583698 17 H 4.014200 5.604573 5.926480 3.752810 2.839529 18 H 1.081404 2.440562 4.766031 1.794995 3.881892 19 S 2.566500 4.272095 5.754055 2.614651 1.425464 16 17 18 19 16 O 0.000000 17 H 5.078230 0.000000 18 H 3.185300 5.093044 0.000000 19 S 1.419413 4.043549 3.009984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8989934 0.6659205 0.5787861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1981769693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737887502186E-02 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=9.15D-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 -0.000227751 -0.000180581 -0.000278964 2 6 -0.000734787 -0.000038670 0.000346154 3 6 -0.000837194 0.000193735 0.000728171 4 6 -0.000552684 0.000146177 0.000648236 5 6 -0.000080499 0.000014014 -0.000039737 6 6 0.000066132 -0.000152628 -0.000458217 7 1 -0.000115841 0.000052067 0.000065565 8 1 -0.000001782 -0.000029062 -0.000057628 9 1 -0.000083927 -0.000007511 0.000038100 10 6 -0.001822569 0.000476900 0.001971063 11 6 -0.001362230 0.000135479 0.002138169 12 1 0.000013316 0.000005267 -0.000019536 13 1 0.000037963 -0.000017431 -0.000080119 14 1 -0.000089528 0.000038002 0.000090123 15 8 0.002277127 0.000191257 -0.002368431 16 8 0.000328405 -0.001391585 -0.000308577 17 1 -0.000248703 0.000001606 0.000321145 18 1 -0.000138130 0.000016946 0.000256062 19 16 0.003572681 0.000546018 -0.002991581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572681 RMS 0.000957494 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515165 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.15420 # 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 -3.066929 0.268893 -0.588870 2 6 0 -2.212534 1.198865 -0.117124 3 6 0 -0.965185 0.835311 0.568925 4 6 0 -0.649777 -0.605919 0.697107 5 6 0 -1.620500 -1.557295 0.136111 6 6 0 -2.763952 -1.148105 -0.450224 7 1 0 0.783626 1.622358 1.548671 8 1 0 -3.996427 0.538388 -1.086264 9 1 0 -2.416347 2.265334 -0.222343 10 6 0 -0.129821 1.803244 0.998779 11 6 0 0.495128 -1.056268 1.255564 12 1 0 -1.381000 -2.615308 0.239146 13 1 0 -3.493813 -1.856261 -0.841871 14 1 0 1.173351 -0.440802 1.831878 15 8 0 1.516358 1.183568 -0.645292 16 8 0 3.221879 -0.697430 -0.160875 17 1 0 -0.308295 2.856054 0.823697 18 1 0 0.752052 -2.105263 1.308435 19 16 0 2.005861 -0.153478 -0.648634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348103 0.000000 3 C 2.465491 1.469256 0.000000 4 C 2.874310 2.522385 1.480898 0.000000 5 C 2.439819 2.830380 2.518200 1.470420 0.000000 6 C 1.455645 2.433780 2.864990 2.465780 1.348595 7 H 4.607355 3.454156 2.153529 2.782988 4.229106 8 H 1.088115 2.134886 3.466445 3.961050 3.395750 9 H 2.131520 1.090857 2.185622 3.494318 3.921015 10 C 3.674434 2.438894 1.348889 2.483028 3.776181 11 C 4.224481 3.781709 2.486375 1.351109 2.445421 12 H 3.441887 3.919986 3.491194 2.186792 1.089664 13 H 2.182320 3.391272 3.953336 3.467038 2.134276 14 H 4.933929 4.236901 2.792284 2.153779 3.453662 15 O 4.674006 3.766143 2.784539 3.113910 4.238254 16 O 6.376995 5.755927 4.518120 3.966639 4.927089 17 H 4.037178 2.693983 2.140050 3.481076 4.655352 18 H 4.880676 4.662429 3.484645 2.141700 2.702520 19 S 5.090694 4.461635 3.359653 3.011334 3.966991 6 7 8 9 10 6 C 0.000000 7 H 4.925074 0.000000 8 H 2.183529 5.564781 0.000000 9 H 3.438652 3.713454 2.495067 0.000000 10 C 4.212922 1.081428 4.571423 2.633034 0.000000 11 C 3.679640 2.710015 5.310476 4.657675 2.938249 12 H 2.130838 4.935411 4.306155 5.010548 4.654685 13 H 1.089757 6.009323 2.459002 4.304915 5.300605 14 H 4.605498 2.118660 6.016724 4.942563 2.725446 15 O 4.878094 2.354338 5.567900 4.100643 2.407670 16 O 6.009742 3.774790 7.381567 6.369564 4.339592 17 H 4.866869 1.799968 4.756243 2.426320 1.082088 18 H 4.046148 3.735488 5.938983 5.611074 4.018708 19 S 4.876449 3.078247 6.057859 5.058488 3.332247 11 12 13 14 15 11 C 0.000000 12 H 2.642644 0.000000 13 H 4.577213 2.491732 0.000000 14 H 1.082091 3.713486 5.561913 0.000000 15 O 3.110149 4.858845 5.863533 2.982046 0.000000 16 O 3.093580 5.002476 6.848881 2.869388 2.584882 17 H 4.017245 5.606086 5.926850 3.752461 2.878281 18 H 1.081294 2.439966 4.765835 1.794969 3.900977 19 S 2.592935 4.280138 5.760488 2.632217 1.423838 16 17 18 19 16 O 0.000000 17 H 5.104778 0.000000 18 H 3.200143 5.096467 0.000000 19 S 1.418624 4.071899 3.035065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8859987 0.6624642 0.5769735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8042821866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784464287955E-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=9.47D-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=1.27D-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 -0.000225364 -0.000182272 -0.000263517 2 6 -0.000738292 -0.000046960 0.000367416 3 6 -0.000832870 0.000179395 0.000713889 4 6 -0.000555508 0.000155946 0.000643938 5 6 -0.000075325 0.000023465 -0.000020625 6 6 0.000085837 -0.000149354 -0.000467327 7 1 -0.000110131 0.000044769 0.000073714 8 1 -0.000002592 -0.000028769 -0.000053894 9 1 -0.000085734 -0.000008522 0.000043670 10 6 -0.001665703 0.000407938 0.001770355 11 6 -0.001244065 0.000202699 0.001935058 12 1 0.000013937 0.000006448 -0.000016091 13 1 0.000042015 -0.000016979 -0.000082229 14 1 -0.000086886 0.000042013 0.000090963 15 8 0.002148480 0.000204282 -0.002152817 16 8 0.000289645 -0.001365160 -0.000307675 17 1 -0.000219275 0.000000359 0.000278190 18 1 -0.000122833 0.000023233 0.000230217 19 16 0.003384666 0.000507469 -0.002783237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384666 RMS 0.000893740 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 = 0.000000057 at pt 33 Maximum DWI gradient std dev = 0.006712685 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.42350 # 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 -3.068594 0.267625 -0.590763 2 6 0 -2.218080 1.198520 -0.114414 3 6 0 -0.971088 0.836857 0.574212 4 6 0 -0.653627 -0.604869 0.701917 5 6 0 -1.621166 -1.557146 0.135931 6 6 0 -2.763180 -1.149299 -0.453661 7 1 0 0.775490 1.625209 1.554454 8 1 0 -3.996971 0.535866 -1.090977 9 1 0 -2.423911 2.264730 -0.218282 10 6 0 -0.141864 1.805808 1.011265 11 6 0 0.486122 -1.054605 1.269274 12 1 0 -1.379785 -2.614856 0.237857 13 1 0 -3.490274 -1.858018 -0.849317 14 1 0 1.166853 -0.436115 1.838886 15 8 0 1.528037 1.184500 -0.656648 16 8 0 3.223545 -0.704986 -0.162513 17 1 0 -0.326572 2.858977 0.845785 18 1 0 0.742449 -2.103382 1.327031 19 16 0 2.014859 -0.151977 -0.656094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347905 0.000000 3 C 2.465912 1.469692 0.000000 4 C 2.874775 2.523117 1.481777 0.000000 5 C 2.439861 2.830667 2.519116 1.470818 0.000000 6 C 1.455935 2.434025 2.865821 2.466167 1.348389 7 H 4.606732 3.453788 2.152420 2.782525 4.228896 8 H 1.088141 2.134768 3.466903 3.961527 3.395652 9 H 2.131382 1.090853 2.185764 3.495036 3.921302 10 C 3.673996 2.438570 1.348144 2.483739 3.776772 11 C 4.224220 3.782046 2.486805 1.350253 2.444929 12 H 3.442003 3.920289 3.492061 2.186940 1.089681 13 H 2.182435 3.391310 3.954122 3.467459 2.134197 14 H 4.933301 4.236176 2.791174 2.152981 3.453957 15 O 4.687645 3.785182 2.807400 3.131644 4.249975 16 O 6.381252 5.765148 4.529347 3.973628 4.928131 17 H 4.037011 2.693864 2.139655 3.482225 4.656395 18 H 4.880949 4.663159 3.485391 2.141340 2.702549 19 S 5.101159 4.476051 3.377472 3.028220 3.977748 6 7 8 9 10 6 C 0.000000 7 H 4.924694 0.000000 8 H 2.183619 5.564293 0.000000 9 H 3.438910 3.713186 2.495012 0.000000 10 C 4.213070 1.081300 4.570998 2.632515 0.000000 11 C 3.679054 2.710436 5.310226 4.658230 2.939880 12 H 2.130689 4.935261 4.306102 5.010851 4.655414 13 H 1.089721 6.008971 2.458826 4.304926 5.300682 14 H 4.605384 2.117339 6.016139 4.941670 2.724687 15 O 4.889004 2.376872 5.579881 4.120310 2.440599 16 O 6.010246 3.790878 7.384958 6.380916 4.359796 17 H 4.867432 1.799705 4.756019 2.425737 1.081973 18 H 4.046057 3.735667 5.939234 5.611973 4.020384 19 S 4.885211 3.095311 6.066659 5.072951 3.356257 11 12 13 14 15 11 C 0.000000 12 H 2.641934 0.000000 13 H 4.576639 2.491769 0.000000 14 H 1.081842 3.714239 5.562111 0.000000 15 O 3.131829 4.867307 5.871753 2.997422 0.000000 16 O 3.108976 4.999855 6.846645 2.882338 2.586325 17 H 4.019445 5.607288 5.927261 3.751560 2.915604 18 H 1.081191 2.439628 4.765778 1.794963 3.919477 19 S 2.618934 4.288185 5.766662 2.650429 1.422381 16 17 18 19 16 O 0.000000 17 H 5.130480 0.000000 18 H 3.214046 5.098962 0.000000 19 S 1.417873 4.099241 3.059378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8733043 0.6589747 0.5751295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4131359839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827572650968E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-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 -0.000219988 -0.000180939 -0.000244720 2 6 -0.000732133 -0.000053428 0.000379525 3 6 -0.000817429 0.000165864 0.000691252 4 6 -0.000548752 0.000161358 0.000629187 5 6 -0.000069242 0.000030369 -0.000004718 6 6 0.000102062 -0.000144593 -0.000466038 7 1 -0.000104080 0.000039111 0.000077759 8 1 -0.000003285 -0.000028201 -0.000049689 9 1 -0.000086270 -0.000009499 0.000047631 10 6 -0.001518086 0.000353940 0.001578260 11 6 -0.001125331 0.000249332 0.001733997 12 1 0.000014262 0.000007309 -0.000012925 13 1 0.000045041 -0.000016058 -0.000082308 14 1 -0.000083023 0.000044128 0.000089494 15 8 0.002024687 0.000212139 -0.001940178 16 8 0.000249699 -0.001319303 -0.000303360 17 1 -0.000192940 0.000000687 0.000238553 18 1 -0.000107600 0.000027328 0.000203923 19 16 0.003172406 0.000460457 -0.002565644 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172406 RMS 0.000828219 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 = 0.006098100 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.69280 # 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 -3.070370 0.266234 -0.592668 2 6 0 -2.223985 1.198118 -0.111386 3 6 0 -0.977375 0.838386 0.579734 4 6 0 -0.657755 -0.603666 0.706972 5 6 0 -1.621808 -1.556940 0.135864 6 6 0 -2.762250 -1.150532 -0.457354 7 1 0 0.766839 1.628025 1.560943 8 1 0 -3.997631 0.533179 -1.095689 9 1 0 -2.432117 2.264038 -0.213571 10 6 0 -0.153744 1.808263 1.023330 11 6 0 0.477333 -1.052491 1.282580 12 1 0 -1.378447 -2.614312 0.236729 13 1 0 -3.486274 -1.859894 -0.857370 14 1 0 1.160000 -0.431108 1.846278 15 8 0 1.539978 1.185589 -0.667729 16 8 0 3.225131 -0.712884 -0.164249 17 1 0 -0.344064 2.861631 0.866396 18 1 0 0.733350 -2.100987 1.344858 19 16 0 2.023971 -0.150510 -0.663543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347742 0.000000 3 C 2.466275 1.470064 0.000000 4 C 2.875152 2.523729 1.482518 0.000000 5 C 2.439888 2.830918 2.519901 1.471153 0.000000 6 C 1.456185 2.434252 2.866553 2.466499 1.348215 7 H 4.606158 3.453481 2.151415 2.781938 4.228532 8 H 1.088165 2.134671 3.467296 3.961915 3.395564 9 H 2.131268 1.090846 2.185884 3.495637 3.921553 10 C 3.673692 2.438392 1.347519 2.484253 3.777221 11 C 4.223954 3.782261 2.487084 1.349517 2.444549 12 H 3.442099 3.920554 3.492798 2.187058 1.089695 13 H 2.182536 3.391358 3.954814 3.467822 2.134134 14 H 4.932623 4.235349 2.790004 2.152215 3.454196 15 O 4.701718 3.804877 2.830862 3.149804 4.261938 16 O 6.385574 5.774737 4.541036 3.980925 4.929028 17 H 4.037041 2.693963 2.139341 3.483116 4.657261 18 H 4.881191 4.663751 3.485959 2.141038 2.702670 19 S 5.111850 4.490969 3.395840 3.045540 3.988584 6 7 8 9 10 6 C 0.000000 7 H 4.924264 0.000000 8 H 2.183694 5.563862 0.000000 9 H 3.439143 3.713049 2.494963 0.000000 10 C 4.213218 1.081197 4.570728 2.632231 0.000000 11 C 3.678571 2.710436 5.309973 4.658619 2.940983 12 H 2.130566 4.934898 4.306061 5.011116 4.655944 13 H 1.089687 6.008560 2.458674 4.304944 5.300771 14 H 4.605251 2.115660 6.015495 4.940657 2.723591 15 O 4.900090 2.400098 5.592307 4.140875 2.473074 16 O 6.010506 3.807800 7.388406 6.392883 4.379877 17 H 4.867997 1.799523 4.756051 2.425575 1.081866 18 H 4.046054 3.735417 5.939468 5.612693 4.021511 19 S 4.893922 3.113182 6.075679 5.088146 3.380055 11 12 13 14 15 11 C 0.000000 12 H 2.641403 0.000000 13 H 4.576185 2.491813 0.000000 14 H 1.081622 3.714935 5.562284 0.000000 15 O 3.153081 4.875910 5.879978 3.013025 0.000000 16 O 3.123946 4.996914 6.843903 2.895925 2.587940 17 H 4.020976 5.608242 5.927702 3.750267 2.951656 18 H 1.081095 2.439496 4.765833 1.794979 3.937351 19 S 2.644438 4.296191 5.772553 2.669154 1.421065 16 17 18 19 16 O 0.000000 17 H 5.155438 0.000000 18 H 3.226950 5.100718 0.000000 19 S 1.417161 4.125687 3.082813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8609058 0.6554629 0.5732538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0249186645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867279200020E-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=9.64D-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=6.32D-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 -0.000212860 -0.000177365 -0.000223703 2 6 -0.000718207 -0.000058535 0.000383258 3 6 -0.000793184 0.000153569 0.000662083 4 6 -0.000533674 0.000163376 0.000605390 5 6 -0.000062309 0.000035421 0.000007188 6 6 0.000114056 -0.000138766 -0.000455376 7 1 -0.000098039 0.000035002 0.000078681 8 1 -0.000003881 -0.000027433 -0.000045266 9 1 -0.000085676 -0.000010463 0.000050013 10 6 -0.001384000 0.000313163 0.001401440 11 6 -0.001011465 0.000278408 0.001543415 12 1 0.000014418 0.000007932 -0.000010244 13 1 0.000046994 -0.000014827 -0.000080530 14 1 -0.000078412 0.000044684 0.000086484 15 8 0.001908918 0.000216142 -0.001738570 16 8 0.000210747 -0.001260461 -0.000296146 17 1 -0.000170290 0.000001821 0.000203575 18 1 -0.000093294 0.000029600 0.000178729 19 16 0.002950158 0.000408731 -0.002350420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002950158 RMS 0.000763911 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 = 0.005657720 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.96210 # 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 -3.072256 0.264728 -0.594562 2 6 0 -2.230229 1.197660 -0.108070 3 6 0 -0.984010 0.839912 0.585459 4 6 0 -0.662117 -0.602321 0.712225 5 6 0 -1.622414 -1.556680 0.135893 6 6 0 -2.761173 -1.151802 -0.461255 7 1 0 0.757727 1.630886 1.568001 8 1 0 -3.998416 0.530327 -1.100364 9 1 0 -2.440933 2.263253 -0.208272 10 6 0 -0.165518 1.810674 1.034989 11 6 0 0.468771 -1.049992 1.295456 12 1 0 -1.376981 -2.613682 0.235742 13 1 0 -3.481859 -1.861876 -0.865921 14 1 0 1.152861 -0.425842 1.853978 15 8 0 1.552232 1.186825 -0.678523 16 8 0 3.226625 -0.721080 -0.166075 17 1 0 -0.360921 2.864108 0.885621 18 1 0 0.724774 -2.098149 1.361835 19 16 0 2.033159 -0.149098 -0.670965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347608 0.000000 3 C 2.466589 1.470383 0.000000 4 C 2.875455 2.524241 1.483146 0.000000 5 C 2.439904 2.831138 2.520579 1.471438 0.000000 6 C 1.456400 2.434464 2.867201 2.466784 1.348067 7 H 4.605632 3.453228 2.150507 2.781281 4.228071 8 H 1.088187 2.134588 3.467634 3.962230 3.395484 9 H 2.131172 1.090837 2.185985 3.496143 3.921774 10 C 3.673488 2.438319 1.346991 2.484619 3.777564 11 C 4.223687 3.782384 2.487249 1.348879 2.444253 12 H 3.442180 3.920786 3.493428 2.187153 1.089707 13 H 2.182625 3.391412 3.955428 3.468136 2.134083 14 H 4.931921 4.234463 2.788815 2.151485 3.454382 15 O 4.716271 3.825251 2.854912 3.168369 4.274163 16 O 6.389939 5.784650 4.553125 3.988461 4.929765 17 H 4.037210 2.694213 2.139090 3.483808 4.657985 18 H 4.881405 4.664227 3.486389 2.140785 2.702853 19 S 5.122729 4.506338 3.414681 3.063190 3.999440 6 7 8 9 10 6 C 0.000000 7 H 4.923809 0.000000 8 H 2.183756 5.563479 0.000000 9 H 3.439355 3.713012 2.494919 0.000000 10 C 4.213364 1.081114 4.570572 2.632116 0.000000 11 C 3.678170 2.710145 5.309720 4.658881 2.941696 12 H 2.130466 4.934395 4.306030 5.011351 4.656325 13 H 1.089655 6.008116 2.458542 4.304965 5.300868 14 H 4.605103 2.113775 6.014819 4.939580 2.722291 15 O 4.911399 2.423901 5.605233 4.162355 2.505190 16 O 6.010522 3.825471 7.391896 6.405407 4.399883 17 H 4.868554 1.799403 4.756264 2.425712 1.081766 18 H 4.046116 3.734876 5.939683 5.613267 4.022231 19 S 4.902551 3.131779 6.084891 5.104020 3.403699 11 12 13 14 15 11 C 0.000000 12 H 2.641007 0.000000 13 H 4.575826 2.491863 0.000000 14 H 1.081429 3.715565 5.562433 0.000000 15 O 3.173930 4.884672 5.888274 3.028820 0.000000 16 O 3.138473 4.993654 6.840683 2.910031 2.589652 17 H 4.022007 5.609002 5.928160 3.748736 2.986634 18 H 1.081007 2.439514 4.765971 1.795014 3.954592 19 S 2.669407 4.304108 5.778152 2.688280 1.419872 16 17 18 19 16 O 0.000000 17 H 5.179781 0.000000 18 H 3.238840 5.101912 0.000000 19 S 1.416488 4.151384 3.105310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8487980 0.6519390 0.5713466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6397113284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903755578918E-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=9.91D-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 -0.000205042 -0.000172258 -0.000201288 2 6 -0.000698150 -0.000062535 0.000379521 3 6 -0.000762410 0.000142634 0.000628031 4 6 -0.000511920 0.000162879 0.000574359 5 6 -0.000054526 0.000039129 0.000014842 6 6 0.000121587 -0.000132235 -0.000436813 7 1 -0.000092254 0.000032137 0.000077475 8 1 -0.000004425 -0.000026537 -0.000040778 9 1 -0.000084105 -0.000011397 0.000050926 10 6 -0.001264783 0.000282788 0.001243233 11 6 -0.000905653 0.000293759 0.001368086 12 1 0.000014519 0.000008383 -0.000008168 13 1 0.000047895 -0.000013432 -0.000077191 14 1 -0.000073458 0.000044083 0.000082539 15 8 0.001802006 0.000217178 -0.001552554 16 8 0.000174006 -0.001194024 -0.000286595 17 1 -0.000151263 0.000003196 0.000173667 18 1 -0.000080378 0.000030506 0.000155567 19 16 0.002728355 0.000355746 -0.002144858 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728355 RMS 0.000702657 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 = 0.005380170 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.23141 # 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 -3.074255 0.263112 -0.596419 2 6 0 -2.236788 1.197143 -0.104504 3 6 0 -0.990952 0.841443 0.591348 4 6 0 -0.666661 -0.600846 0.717621 5 6 0 -1.622970 -1.556368 0.135993 6 6 0 -2.759965 -1.153107 -0.465308 7 1 0 0.748193 1.633863 1.575527 8 1 0 -3.999339 0.527314 -1.104958 9 1 0 -2.450312 2.262373 -0.202467 10 6 0 -0.177243 1.813090 1.046272 11 6 0 0.460440 -1.047169 1.307891 12 1 0 -1.375372 -2.612969 0.234860 13 1 0 -3.477084 -1.863954 -0.874842 14 1 0 1.145492 -0.420374 1.861928 15 8 0 1.564840 1.188204 -0.689020 16 8 0 3.228014 -0.729535 -0.167982 17 1 0 -0.377299 2.866483 0.903589 18 1 0 0.716719 -2.094937 1.377927 19 16 0 2.042389 -0.147756 -0.678346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347496 0.000000 3 C 2.466862 1.470660 0.000000 4 C 2.875697 2.524668 1.483680 0.000000 5 C 2.439910 2.831331 2.521169 1.471679 0.000000 6 C 1.456587 2.434660 2.867780 2.467029 1.347939 7 H 4.605151 3.453018 2.149689 2.780600 4.227558 8 H 1.088207 2.134518 3.467928 3.962484 3.395411 9 H 2.131091 1.090828 2.186074 3.496569 3.921968 10 C 3.673356 2.438319 1.346542 2.484880 3.777827 11 C 4.223423 3.782438 2.487333 1.348325 2.444019 12 H 3.442248 3.920989 3.493969 2.187228 1.089718 13 H 2.182705 3.391471 3.955975 3.468408 2.134041 14 H 4.931216 4.233560 2.787642 2.150792 3.454521 15 O 4.731339 3.846311 2.879523 3.187308 4.286660 16 O 6.394334 5.794841 4.565548 3.996167 4.930325 17 H 4.037467 2.694558 2.138890 3.484348 4.658595 18 H 4.881590 4.664611 3.486713 2.140573 2.703073 19 S 5.133767 4.522101 3.433918 3.081066 4.010261 6 7 8 9 10 6 C 0.000000 7 H 4.923351 0.000000 8 H 2.183807 5.563138 0.000000 9 H 3.439546 3.713047 2.494876 0.000000 10 C 4.213508 1.081048 4.570495 2.632118 0.000000 11 C 3.677835 2.709679 5.309469 4.659048 2.942136 12 H 2.130382 4.933811 4.306006 5.011558 4.656597 13 H 1.089624 6.007661 2.458428 4.304989 5.300970 14 H 4.604945 2.111815 6.014134 4.938488 2.720898 15 O 4.922979 2.448203 5.618706 4.184736 2.537041 16 O 6.010301 3.843824 7.395419 6.418419 4.419857 17 H 4.869095 1.799328 4.756590 2.426045 1.081673 18 H 4.046219 3.734164 5.939875 5.613723 4.022665 19 S 4.911081 3.151040 6.094275 5.120503 3.427243 11 12 13 14 15 11 C 0.000000 12 H 2.640707 0.000000 13 H 4.575539 2.491917 0.000000 14 H 1.081260 3.716124 5.562557 0.000000 15 O 3.194408 4.893599 5.896710 3.044785 0.000000 16 O 3.152548 4.990067 6.837024 2.924554 2.591400 17 H 4.022678 5.609611 5.928619 3.747097 3.020750 18 H 1.080926 2.439632 4.766162 1.795066 3.971220 19 S 2.693816 4.311880 5.783470 2.707718 1.418787 16 17 18 19 16 O 0.000000 17 H 5.203642 0.000000 18 H 3.249733 5.102701 0.000000 19 S 1.415855 4.176487 3.126847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8369755 0.6484115 0.5694082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2575542166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000473 0.000108 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937228245624E-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=1.00D-05 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 -0.000197312 -0.000166229 -0.000178156 2 6 -0.000673356 -0.000065537 0.000369377 3 6 -0.000727191 0.000133023 0.000590692 4 6 -0.000485317 0.000160561 0.000538131 5 6 -0.000045948 0.000041832 0.000018493 6 6 0.000124854 -0.000125303 -0.000412130 7 1 -0.000086865 0.000030145 0.000074988 8 1 -0.000004970 -0.000025569 -0.000036324 9 1 -0.000081718 -0.000012257 0.000050540 10 6 -0.001160036 0.000259818 0.001104607 11 6 -0.000809457 0.000299161 0.001210189 12 1 0.000014637 0.000008717 -0.000006724 13 1 0.000047820 -0.000012005 -0.000072659 14 1 -0.000068475 0.000042703 0.000078092 15 8 0.001703526 0.000215921 -0.001384254 16 8 0.000140078 -0.001124266 -0.000275265 17 1 -0.000135451 0.000004464 0.000148638 18 1 -0.000069024 0.000030484 0.000134886 19 16 0.002514204 0.000304339 -0.001953123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514204 RMS 0.000645495 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 = 0.005246618 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.50072 # 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 -3.076370 0.261393 -0.598211 2 6 0 -2.243630 1.196569 -0.100733 3 6 0 -0.998160 0.842985 0.597359 4 6 0 -0.671341 -0.599249 0.723101 5 6 0 -1.623462 -1.556006 0.136134 6 6 0 -2.758651 -1.154444 -0.469450 7 1 0 0.738262 1.637005 1.583449 8 1 0 -4.000415 0.524143 -1.109425 9 1 0 -2.460196 2.261395 -0.196256 10 6 0 -0.188968 1.815548 1.057220 11 6 0 0.452341 -1.044070 1.319884 12 1 0 -1.373602 -2.612175 0.234034 13 1 0 -3.472015 -1.866119 -0.883997 14 1 0 1.137938 -0.414750 1.870084 15 8 0 1.577828 1.189719 -0.699222 16 8 0 3.229289 -0.738213 -0.169957 17 1 0 -0.393341 2.868810 0.920454 18 1 0 0.709169 -2.091408 1.393137 19 16 0 2.051634 -0.146497 -0.685676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347402 0.000000 3 C 2.467103 1.470901 0.000000 4 C 2.875889 2.525026 1.484137 0.000000 5 C 2.439907 2.831498 2.521684 1.471886 0.000000 6 C 1.456750 2.434843 2.868299 2.467242 1.347828 7 H 4.604712 3.452845 2.148954 2.779930 4.227030 8 H 1.088226 2.134457 3.468185 3.962688 3.395342 9 H 2.131020 1.090817 2.186152 3.496928 3.922137 10 C 3.673274 2.438366 1.346158 2.485068 3.778035 11 C 4.223166 3.782443 2.487363 1.347842 2.443829 12 H 3.442303 3.921167 3.494438 2.187288 1.089728 13 H 2.182777 3.391531 3.956465 3.468645 2.134007 14 H 4.930522 4.232668 2.786511 2.150140 3.454617 15 O 4.746952 3.868046 2.904661 3.206582 4.299428 16 O 6.398747 5.805258 4.578241 4.003970 4.930687 17 H 4.037773 2.694955 2.138729 3.484776 4.659115 18 H 4.881746 4.664918 3.486961 2.140395 2.703308 19 S 5.144944 4.538202 3.453476 3.099069 4.020997 6 7 8 9 10 6 C 0.000000 7 H 4.922905 0.000000 8 H 2.183850 5.562832 0.000000 9 H 3.439719 3.713132 2.494834 0.000000 10 C 4.213650 1.080996 4.570471 2.632196 0.000000 11 C 3.677550 2.709129 5.309226 4.659147 2.942395 12 H 2.130312 4.933196 4.305987 5.011739 4.656794 13 H 1.089595 6.007212 2.458328 4.305013 5.301074 14 H 4.604778 2.109881 6.013458 4.937417 2.719496 15 O 4.934870 2.472958 5.632766 4.207981 2.568719 16 O 6.009857 3.862811 7.398971 6.431841 4.439836 17 H 4.869610 1.799286 4.756980 2.426496 1.081588 18 H 4.046345 3.733380 5.940043 5.614084 4.022909 19 S 4.919507 3.170924 6.103820 5.137518 3.450740 11 12 13 14 15 11 C 0.000000 12 H 2.640472 0.000000 13 H 4.575306 2.491973 0.000000 14 H 1.081114 3.716607 5.562652 0.000000 15 O 3.214548 4.902683 5.905353 3.060908 0.000000 16 O 3.166167 4.986136 6.832972 2.939413 2.593138 17 H 4.023102 5.610105 5.929066 3.745448 3.054210 18 H 1.080853 2.439806 4.766381 1.795133 3.987271 19 S 2.717654 4.319453 5.788534 2.727400 1.417797 16 17 18 19 16 O 0.000000 17 H 5.227146 0.000000 18 H 3.259664 5.103206 0.000000 19 S 1.415262 4.201147 3.147436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8254341 0.6448876 0.5674397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8784840698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967945961639E-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 -0.000190123 -0.000159760 -0.000154962 2 6 -0.000645045 -0.000067595 0.000354056 3 6 -0.000689325 0.000124578 0.000551542 4 6 -0.000455644 0.000156963 0.000498796 5 6 -0.000036784 0.000043729 0.000018790 6 6 0.000124356 -0.000118226 -0.000383209 7 1 -0.000081937 0.000028681 0.000071869 8 1 -0.000005543 -0.000024576 -0.000031986 9 1 -0.000078676 -0.000012993 0.000049071 10 6 -0.001068390 0.000241688 0.000984923 11 6 -0.000723342 0.000297792 0.001070080 12 1 0.000014807 0.000008971 -0.000005867 13 1 0.000046905 -0.000010639 -0.000067332 14 1 -0.000063667 0.000040870 0.000073487 15 8 0.001612564 0.000212796 -0.001234130 16 8 0.000109055 -0.001054273 -0.000262729 17 1 -0.000122328 0.000005452 0.000127990 18 1 -0.000059210 0.000029894 0.000116798 19 16 0.002312330 0.000256647 -0.001777187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312330 RMS 0.000592905 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 = 0.005233970 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 3.77004 # 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 -3.078609 0.259577 -0.599910 2 6 0 -2.250722 1.195937 -0.096809 3 6 0 -1.005595 0.844544 0.603448 4 6 0 -0.676110 -0.597538 0.728609 5 6 0 -1.623873 -1.555595 0.136287 6 6 0 -2.757257 -1.155811 -0.473623 7 1 0 0.727951 1.640342 1.591728 8 1 0 -4.001664 0.520820 -1.113718 9 1 0 -2.470515 2.260319 -0.189749 10 6 0 -0.200734 1.818072 1.067878 11 6 0 0.444470 -1.040735 1.331444 12 1 0 -1.371649 -2.611303 0.233211 13 1 0 -3.466721 -1.868361 -0.893252 14 1 0 1.130232 -0.409001 1.878412 15 8 0 1.591213 1.191365 -0.709133 16 8 0 3.230439 -0.747085 -0.171990 17 1 0 -0.409170 2.871127 0.936373 18 1 0 0.702100 -2.087608 1.407494 19 16 0 2.060872 -0.145328 -0.692949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347322 0.000000 3 C 2.467316 1.471115 0.000000 4 C 2.876041 2.525326 1.484529 0.000000 5 C 2.439896 2.831643 2.522137 1.472064 0.000000 6 C 1.456893 2.435012 2.868766 2.467428 1.347730 7 H 4.604312 3.452702 2.148295 2.779293 4.226511 8 H 1.088244 2.134405 3.468413 3.962853 3.395276 9 H 2.130957 1.090805 2.186223 3.497230 3.922283 10 C 3.673226 2.438442 1.345828 2.485208 3.778202 11 C 4.222917 3.782415 2.487357 1.347417 2.443670 12 H 3.442347 3.921320 3.494846 2.187336 1.089738 13 H 2.182842 3.391591 3.956906 3.468852 2.133978 14 H 4.929851 4.231806 2.785439 2.149527 3.454674 15 O 4.763129 3.890427 2.930284 3.226148 4.312459 16 O 6.403169 5.815850 4.591140 4.011804 4.930828 17 H 4.038102 2.695374 2.138597 3.485120 4.659561 18 H 4.881876 4.665164 3.487152 2.140247 2.703545 19 S 5.156246 4.554582 3.473285 3.117113 4.031604 6 7 8 9 10 6 C 0.000000 7 H 4.922481 0.000000 8 H 2.183887 5.562556 0.000000 9 H 3.439876 3.713249 2.494793 0.000000 10 C 4.213788 1.080955 4.570480 2.632321 0.000000 11 C 3.677304 2.708557 5.308990 4.659198 2.942538 12 H 2.130253 4.932582 4.305971 5.011896 4.656938 13 H 1.089567 6.006779 2.458242 4.305036 5.301178 14 H 4.604603 2.108038 6.012801 4.936390 2.718141 15 O 4.947109 2.498152 5.647441 4.232027 2.600309 16 O 6.009205 3.882390 7.402550 6.445594 4.459849 17 H 4.870095 1.799268 4.757397 2.427011 1.081510 18 H 4.046480 3.732589 5.940185 5.614369 4.023031 19 S 4.927834 3.191401 6.113521 5.154980 3.474236 11 12 13 14 15 11 C 0.000000 12 H 2.640281 0.000000 13 H 4.575112 2.492029 0.000000 14 H 1.080987 3.717019 5.562718 0.000000 15 O 3.234385 4.911908 5.914264 3.077185 0.000000 16 O 3.179335 4.981838 6.828575 2.954542 2.594836 17 H 4.023362 5.610511 5.929493 3.743853 3.087203 18 H 1.080787 2.440007 4.766610 1.795210 4.002786 19 S 2.740927 4.326778 5.793380 2.747274 1.416894 16 17 18 19 16 O 0.000000 17 H 5.250398 0.000000 18 H 3.268680 5.103521 0.000000 19 S 1.414708 4.225494 3.167108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8141695 0.6413730 0.5654427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5025554984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996159537488E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=6.01D-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 -0.000183615 -0.000153206 -0.000132366 2 6 -0.000614275 -0.000068752 0.000334878 3 6 -0.000650287 0.000117107 0.000511952 4 6 -0.000424502 0.000152452 0.000458278 5 6 -0.000027333 0.000044959 0.000016612 6 6 0.000120793 -0.000111189 -0.000351877 7 1 -0.000077476 0.000027485 0.000068546 8 1 -0.000006141 -0.000023587 -0.000027846 9 1 -0.000075143 -0.000013560 0.000046764 10 6 -0.000988111 0.000226469 0.000882546 11 6 -0.000647044 0.000292067 0.000947047 12 1 0.000015021 0.000009174 -0.000005484 13 1 0.000045309 -0.000009394 -0.000061580 14 1 -0.000059169 0.000038809 0.000068907 15 8 0.001528092 0.000208158 -0.001101560 16 8 0.000080807 -0.000986110 -0.000249501 17 1 -0.000111367 0.000006104 0.000111083 18 1 -0.000050821 0.000028992 0.000101200 19 16 0.002125263 0.000214023 -0.001617597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125263 RMS 0.000544990 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 = 0.005312851 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.03936 # 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 -3.080977 0.257668 -0.601494 2 6 0 -2.258025 1.195249 -0.092783 3 6 0 -1.013219 0.846121 0.609574 4 6 0 -0.680930 -0.595722 0.734095 5 6 0 -1.624190 -1.555136 0.136424 6 6 0 -2.755808 -1.157205 -0.477772 7 1 0 0.717268 1.643882 1.600347 8 1 0 -4.003099 0.517348 -1.117797 9 1 0 -2.481196 2.259145 -0.183056 10 6 0 -0.212573 1.820671 1.078299 11 6 0 0.436819 -1.037196 1.342588 12 1 0 -1.369494 -2.610352 0.232341 13 1 0 -3.461269 -1.870673 -0.902488 14 1 0 1.122399 -0.403151 1.886886 15 8 0 1.604999 1.193136 -0.718765 16 8 0 3.231453 -0.756128 -0.174067 17 1 0 -0.424885 2.873455 0.951502 18 1 0 0.695487 -2.083574 1.421043 19 16 0 2.070089 -0.144249 -0.700161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467505 1.471305 0.000000 4 C 2.876160 2.525576 1.484868 0.000000 5 C 2.439879 2.831766 2.522537 1.472218 0.000000 6 C 1.457020 2.435167 2.869190 2.467590 1.347644 7 H 4.603950 3.452583 2.147706 2.778701 4.226017 8 H 1.088262 2.134358 3.468614 3.962984 3.395213 9 H 2.130901 1.090793 2.186289 3.497484 3.922406 10 C 3.673202 2.438536 1.345542 2.485315 3.778341 11 C 4.222678 3.782365 2.487328 1.347043 2.443533 12 H 3.442382 3.921452 3.495202 2.187375 1.089748 13 H 2.182901 3.391651 3.957303 3.469033 2.133954 14 H 4.929207 4.230985 2.784433 2.148955 3.454698 15 O 4.779877 3.913415 2.956344 3.245965 4.325739 16 O 6.407592 5.826564 4.604186 4.019605 4.930729 17 H 4.038435 2.695795 2.138489 3.485400 4.659947 18 H 4.881981 4.665360 3.487301 2.140122 2.703774 19 S 5.167663 4.571185 3.493282 3.135127 4.042051 6 7 8 9 10 6 C 0.000000 7 H 4.922085 0.000000 8 H 2.183917 5.562306 0.000000 9 H 3.440017 3.713388 2.494752 0.000000 10 C 4.213922 1.080922 4.570511 2.632475 0.000000 11 C 3.677088 2.708002 5.308764 4.659213 2.942611 12 H 2.130203 4.931990 4.305956 5.012029 4.657045 13 H 1.089540 6.006368 2.458167 4.305058 5.301279 14 H 4.604421 2.106319 6.012168 4.935421 2.716863 15 O 4.959720 2.523790 5.662746 4.256801 2.631883 16 O 6.008360 3.902527 7.406154 6.459591 4.479914 17 H 4.870548 1.799267 4.757820 2.427553 1.081438 18 H 4.046615 3.731830 5.940304 5.614593 4.023080 19 S 4.936073 3.212456 6.123377 5.172803 3.497767 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574947 2.492085 0.000000 14 H 1.080877 3.717363 5.562755 0.000000 15 O 3.253952 4.921253 5.923492 3.093615 0.000000 16 O 3.192056 4.977150 6.823880 2.969887 2.596474 17 H 4.023515 5.610848 5.929895 3.742349 3.119887 18 H 1.080727 2.440215 4.766838 1.795296 4.017813 19 S 2.763648 4.333815 5.798051 2.767302 1.416069 16 17 18 19 16 O 0.000000 17 H 5.273479 0.000000 18 H 3.276830 5.103708 0.000000 19 S 1.414192 4.249637 3.185909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8031773 0.6378726 0.5634191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1298479971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102210975459E-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=1.44D-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=5.81D-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 -0.000177680 -0.000146765 -0.000111052 2 6 -0.000581995 -0.000069085 0.000313196 3 6 -0.000611202 0.000110411 0.000473059 4 6 -0.000393162 0.000147308 0.000418219 5 6 -0.000018025 0.000045610 0.000012934 6 6 0.000114979 -0.000104358 -0.000319740 7 1 -0.000073442 0.000026383 0.000065251 8 1 -0.000006743 -0.000022620 -0.000023971 9 1 -0.000071281 -0.000013930 0.000043878 10 6 -0.000917409 0.000212868 0.000795344 11 6 -0.000579903 0.000283648 0.000839754 12 1 0.000015244 0.000009340 -0.000005435 13 1 0.000043210 -0.000008301 -0.000055718 14 1 -0.000055038 0.000036656 0.000064461 15 8 0.001449146 0.000202308 -0.000985251 16 8 0.000055058 -0.000920976 -0.000236020 17 1 -0.000102109 0.000006435 0.000097260 18 1 -0.000043695 0.000027942 0.000087872 19 16 0.001954047 0.000177125 -0.001474041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954047 RMS 0.000501614 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 = 0.005453785 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.30867 # 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 -3.083475 0.255671 -0.602943 2 6 0 -2.265502 1.194507 -0.088704 3 6 0 -1.020999 0.847715 0.615702 4 6 0 -0.685767 -0.593810 0.739518 5 6 0 -1.624405 -1.554631 0.136524 6 6 0 -2.754330 -1.158624 -0.481850 7 1 0 0.706219 1.647622 1.609302 8 1 0 -4.004734 0.513734 -1.121628 9 1 0 -2.492165 2.257878 -0.176281 10 6 0 -0.224508 1.823346 1.088528 11 6 0 0.429379 -1.033479 1.353336 12 1 0 -1.367122 -2.609325 0.231384 13 1 0 -3.455721 -1.873051 -0.911601 14 1 0 1.114455 -0.397213 1.895486 15 8 0 1.619182 1.195025 -0.728131 16 8 0 3.232319 -0.765319 -0.176177 17 1 0 -0.440560 2.875804 0.965978 18 1 0 0.689298 -2.079336 1.433841 19 16 0 2.079273 -0.143256 -0.707311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467675 1.471476 0.000000 4 C 2.876251 2.525785 1.485162 0.000000 5 C 2.439855 2.831871 2.522891 1.472352 0.000000 6 C 1.457131 2.435311 2.869574 2.467733 1.347568 7 H 4.603622 3.452487 2.147178 2.778159 4.225554 8 H 1.088278 2.134317 3.468795 3.963087 3.395151 9 H 2.130849 1.090781 2.186350 3.497696 3.922509 10 C 3.673196 2.438641 1.345294 2.485399 3.778459 11 C 4.222449 3.782298 2.487286 1.346712 2.443411 12 H 3.442408 3.921566 3.495516 2.187406 1.089757 13 H 2.182955 3.391708 3.957663 3.469192 2.133934 14 H 4.928592 4.230212 2.783497 2.148421 3.454695 15 O 4.797191 3.936958 2.982795 3.265994 4.339251 16 O 6.412004 5.837346 4.617322 4.027321 4.930371 17 H 4.038764 2.696207 2.138398 3.485632 4.660284 18 H 4.882065 4.665515 3.487420 2.140018 2.703991 19 S 5.179188 4.587957 3.513413 3.153055 4.052316 6 7 8 9 10 6 C 0.000000 7 H 4.921720 0.000000 8 H 2.183943 5.562082 0.000000 9 H 3.440144 3.713540 2.494711 0.000000 10 C 4.214052 1.080897 4.570556 2.632646 0.000000 11 C 3.676897 2.707482 5.308547 4.659203 2.942641 12 H 2.130160 4.931429 4.305942 5.012143 4.657127 13 H 1.089514 6.005983 2.458102 4.305079 5.301377 14 H 4.604234 2.104734 6.011564 4.934515 2.715674 15 O 4.972718 2.549890 5.678682 4.282216 2.663500 16 O 6.007336 3.923187 7.409776 6.473750 4.500036 17 H 4.870970 1.799278 4.758236 2.428101 1.081372 18 H 4.046746 3.731124 5.940401 5.614768 4.023085 19 S 4.944241 3.234071 6.133386 5.190904 3.521359 11 12 13 14 15 11 C 0.000000 12 H 2.639978 0.000000 13 H 4.574803 2.492140 0.000000 14 H 1.080782 3.717647 5.562764 0.000000 15 O 3.273281 4.930696 5.933076 3.110200 0.000000 16 O 3.204340 4.972053 6.818929 2.985404 2.598040 17 H 4.023597 5.611131 5.930272 3.740949 3.152390 18 H 1.080674 2.440420 4.767057 1.795387 4.032400 19 S 2.785842 4.340539 5.802592 2.787458 1.415314 16 17 18 19 16 O 0.000000 17 H 5.296446 0.000000 18 H 3.284167 5.103811 0.000000 19 S 1.413712 4.273661 3.203898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7924511 0.6343905 0.5613718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7604646065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104602054643E-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=5.49D-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=5.94D-08 Max=5.91D-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 -0.000172058 -0.000140547 -0.000091566 2 6 -0.000549012 -0.000068706 0.000290218 3 6 -0.000572909 0.000104311 0.000435815 4 6 -0.000362654 0.000141702 0.000379926 5 6 -0.000009242 0.000045764 0.000008648 6 6 0.000107690 -0.000097815 -0.000288107 7 1 -0.000069786 0.000025285 0.000062085 8 1 -0.000007293 -0.000021679 -0.000020449 9 1 -0.000067229 -0.000014099 0.000040639 10 6 -0.000854620 0.000200097 0.000720999 11 6 -0.000521042 0.000273592 0.000746584 12 1 0.000015427 0.000009477 -0.000005570 13 1 0.000040784 -0.000007361 -0.000049998 14 1 -0.000051287 0.000034494 0.000060215 15 8 0.001374947 0.000195516 -0.000883540 16 8 0.000031535 -0.000859425 -0.000222652 17 1 -0.000094167 0.000006493 0.000085917 18 1 -0.000037667 0.000026836 0.000076542 19 16 0.001798584 0.000146067 -0.001345706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798584 RMS 0.000462491 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 = 0.005638699 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.57799 # 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 -3.086101 0.253592 -0.604249 2 6 0 -2.273116 1.193713 -0.084614 3 6 0 -1.028903 0.849326 0.621805 4 6 0 -0.690597 -0.591810 0.744849 5 6 0 -1.624511 -1.554083 0.136573 6 6 0 -2.752843 -1.160068 -0.485820 7 1 0 0.694815 1.651543 1.618595 8 1 0 -4.006569 0.509985 -1.125196 9 1 0 -2.503351 2.256521 -0.169513 10 6 0 -0.236552 1.826092 1.098610 11 6 0 0.422138 -1.029605 1.363714 12 1 0 -1.364527 -2.608224 0.230313 13 1 0 -3.450128 -1.875486 -0.920511 14 1 0 1.106416 -0.391202 1.904196 15 8 0 1.633749 1.197026 -0.737247 16 8 0 3.233024 -0.774641 -0.178310 17 1 0 -0.456244 2.878176 0.979921 18 1 0 0.683503 -2.074919 1.445947 19 16 0 2.088417 -0.142343 -0.714403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467827 1.471630 0.000000 4 C 2.876319 2.525958 1.485417 0.000000 5 C 2.439826 2.831960 2.523207 1.472469 0.000000 6 C 1.457230 2.435444 2.869924 2.467858 1.347499 7 H 4.603328 3.452411 2.146706 2.777666 4.225127 8 H 1.088294 2.134281 3.468956 3.963167 3.395090 9 H 2.130803 1.090769 2.186407 3.497874 3.922595 10 C 3.673202 2.438752 1.345078 2.485468 3.778562 11 C 4.222229 3.782221 2.487234 1.346417 2.443302 12 H 3.442426 3.921662 3.495792 2.187431 1.089767 13 H 2.183005 3.391764 3.957988 3.469331 2.133917 14 H 4.928007 4.229486 2.782629 2.147925 3.454670 15 O 4.815053 3.961001 3.009590 3.286203 4.352978 16 O 6.416388 5.848143 4.630495 4.034905 4.929740 17 H 4.039083 2.696604 2.138321 3.485826 4.660580 18 H 4.882129 4.665637 3.487515 2.139931 2.704193 19 S 5.190813 4.604851 3.533631 3.170861 4.062389 6 7 8 9 10 6 C 0.000000 7 H 4.921388 0.000000 8 H 2.183966 5.561884 0.000000 9 H 3.440258 3.713703 2.494672 0.000000 10 C 4.214177 1.080877 4.570611 2.632827 0.000000 11 C 3.676725 2.707004 5.308339 4.659173 2.942645 12 H 2.130123 4.930906 4.305928 5.012237 4.657191 13 H 1.089489 6.005626 2.458047 4.305098 5.301471 14 H 4.604043 2.103281 6.010987 4.933672 2.714576 15 O 4.986110 2.576466 5.695236 4.308183 2.695203 16 O 6.006141 3.944331 7.413405 6.487990 4.520210 17 H 4.871363 1.799297 4.758641 2.428642 1.081311 18 H 4.046869 3.730476 5.940478 5.614902 4.023062 19 S 4.952355 3.256231 6.143545 5.209202 3.545030 11 12 13 14 15 11 C 0.000000 12 H 2.639850 0.000000 13 H 4.574674 2.492194 0.000000 14 H 1.080701 3.717880 5.562747 0.000000 15 O 3.292404 4.940219 5.943039 3.126942 0.000000 16 O 3.216197 4.966536 6.813754 3.001053 2.599532 17 H 4.023631 5.611370 5.930623 3.739655 3.184807 18 H 1.080627 2.440617 4.767263 1.795481 4.046595 19 S 2.807542 4.346939 5.807043 2.807724 1.414622 16 17 18 19 16 O 0.000000 17 H 5.319330 0.000000 18 H 3.290743 5.103857 0.000000 19 S 1.413266 4.297624 3.221140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7819827 0.6309301 0.5593037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3945212738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106809549152E-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=6.37D-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 -0.000166429 -0.000134562 -0.000074346 2 6 -0.000516002 -0.000067746 0.000266957 3 6 -0.000535981 0.000098635 0.000400879 4 6 -0.000333679 0.000135750 0.000344297 5 6 -0.000001360 0.000045488 0.000004517 6 6 0.000099659 -0.000091618 -0.000257962 7 1 -0.000066437 0.000024141 0.000059055 8 1 -0.000007744 -0.000020762 -0.000017325 9 1 -0.000063110 -0.000014082 0.000037257 10 6 -0.000798275 0.000187743 0.000657261 11 6 -0.000469555 0.000262530 0.000665897 12 1 0.000015518 0.000009589 -0.000005758 13 1 0.000038187 -0.000006562 -0.000044590 14 1 -0.000047893 0.000032365 0.000056198 15 8 0.001304831 0.000188039 -0.000794603 16 8 0.000009963 -0.000801577 -0.000209687 17 1 -0.000087240 0.000006332 0.000076529 18 1 -0.000032579 0.000025717 0.000066941 19 16 0.001658126 0.000120582 -0.001231518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658126 RMS 0.000427254 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 = 0.005855306 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 4.84732 # 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 -3.088849 0.251436 -0.605412 2 6 0 -2.280831 1.192871 -0.080549 3 6 0 -1.036907 0.850950 0.627863 4 6 0 -0.695402 -0.589732 0.750073 5 6 0 -1.624510 -1.553494 0.136569 6 6 0 -2.751364 -1.161533 -0.489656 7 1 0 0.683067 1.655623 1.628226 8 1 0 -4.008597 0.506109 -1.128500 9 1 0 -2.514687 2.255082 -0.162827 10 6 0 -0.248708 1.828898 1.108579 11 6 0 0.415084 -1.025597 1.373750 12 1 0 -1.361716 -2.607052 0.229120 13 1 0 -3.444531 -1.877974 -0.929162 14 1 0 1.098293 -0.385130 1.913001 15 8 0 1.648680 1.199132 -0.746126 16 8 0 3.233557 -0.784076 -0.180457 17 1 0 -0.471967 2.880566 0.993426 18 1 0 0.678070 -2.070347 1.457425 19 16 0 2.097519 -0.141500 -0.721442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467964 1.471769 0.000000 4 C 2.876368 2.526102 1.485640 0.000000 5 C 2.439794 2.832034 2.523489 1.472571 0.000000 6 C 1.457319 2.435568 2.870244 2.467968 1.347438 7 H 4.603067 3.452353 2.146284 2.777220 4.224735 8 H 1.088309 2.134250 3.469102 3.963227 3.395031 9 H 2.130760 1.090756 2.186461 3.498021 3.922665 10 C 3.673220 2.438868 1.344889 2.485525 3.778651 11 C 4.222019 3.782135 2.487178 1.346154 2.443203 12 H 3.442439 3.921745 3.496037 2.187452 1.089776 13 H 2.183051 3.391818 3.958283 3.469453 2.133904 14 H 4.927451 4.228807 2.781825 2.147465 3.454627 15 O 4.833436 3.985484 3.036685 3.306564 4.366907 16 O 6.420723 5.858905 4.643657 4.042323 4.928827 17 H 4.039390 2.696984 2.138255 3.485988 4.660842 18 H 4.882177 4.665731 3.487591 2.139858 2.704381 19 S 5.202526 4.621822 3.553901 3.188523 4.072274 6 7 8 9 10 6 C 0.000000 7 H 4.921088 0.000000 8 H 2.183984 5.561712 0.000000 9 H 3.440362 3.713873 2.494634 0.000000 10 C 4.214299 1.080862 4.570673 2.633015 0.000000 11 C 3.676568 2.706569 5.308139 4.659129 2.942631 12 H 2.130091 4.930419 4.305913 5.012316 4.657240 13 H 1.089465 6.005298 2.457999 4.305116 5.301563 14 H 4.603849 2.101947 6.010438 4.932890 2.713563 15 O 4.999890 2.603525 5.712379 4.334616 2.727016 16 O 6.004778 3.965913 7.417019 6.502238 4.540420 17 H 4.871730 1.799321 4.759031 2.429168 1.081254 18 H 4.046985 3.729886 5.940538 5.615002 4.023023 19 S 4.960430 3.278913 6.153841 5.227629 3.568785 11 12 13 14 15 11 C 0.000000 12 H 2.639734 0.000000 13 H 4.574558 2.492246 0.000000 14 H 1.080632 3.718069 5.562709 0.000000 15 O 3.311352 4.949811 5.953392 3.143846 0.000000 16 O 3.227643 4.960598 6.808380 3.016799 2.600948 17 H 4.023632 5.611574 5.930951 3.738462 3.217204 18 H 1.080585 2.440802 4.767457 1.795576 4.060445 19 S 2.828789 4.353025 5.811438 2.828091 1.413987 16 17 18 19 16 O 0.000000 17 H 5.342144 0.000000 18 H 3.296614 5.103863 0.000000 19 S 1.412852 4.321564 3.237708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7717608 0.6274943 0.5572182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0321384755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108851639878E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=1.54D-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 -0.000160496 -0.000128759 -0.000059637 2 6 -0.000483514 -0.000066356 0.000244195 3 6 -0.000500762 0.000093250 0.000368618 4 6 -0.000306707 0.000129530 0.000311916 5 6 0.000005334 0.000044833 0.000001085 6 6 0.000091475 -0.000085794 -0.000229954 7 1 -0.000063328 0.000022940 0.000056126 8 1 -0.000008047 -0.000019864 -0.000014633 9 1 -0.000059019 -0.000013907 0.000033882 10 6 -0.000747103 0.000175611 0.000602093 11 6 -0.000424548 0.000250838 0.000596149 12 1 0.000015480 0.000009664 -0.000005898 13 1 0.000035557 -0.000005880 -0.000039605 14 1 -0.000044828 0.000030281 0.000052422 15 8 0.001238254 0.000180109 -0.000716607 16 8 -0.000009877 -0.000747290 -0.000197346 17 1 -0.000081091 0.000006012 0.000068661 18 1 -0.000028297 0.000024602 0.000058813 19 16 0.001531516 0.000100179 -0.001130279 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531516 RMS 0.000395502 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 = 0.006103803 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.11664 # 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 -3.091704 0.249210 -0.606437 2 6 0 -2.288615 1.191983 -0.076538 3 6 0 -1.044987 0.852580 0.633866 4 6 0 -0.700171 -0.587589 0.755184 5 6 0 -1.624409 -1.552868 0.136515 6 6 0 -2.749904 -1.163019 -0.493341 7 1 0 0.670997 1.659836 1.638185 8 1 0 -4.010802 0.502118 -1.131554 9 1 0 -2.526118 2.253565 -0.156279 10 6 0 -0.260974 1.831749 1.118461 11 6 0 0.408202 -1.021475 1.383475 12 1 0 -1.358701 -2.605815 0.227813 13 1 0 -3.438961 -1.880508 -0.937519 14 1 0 1.090097 -0.379009 1.921893 15 8 0 1.663952 1.201337 -0.754782 16 8 0 3.233905 -0.793606 -0.182610 17 1 0 -0.487741 2.882965 1.006567 18 1 0 0.672965 -2.065641 1.468339 19 16 0 2.106578 -0.140713 -0.728440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468089 1.471897 0.000000 4 C 2.876400 2.526221 1.485834 0.000000 5 C 2.439759 2.832097 2.523742 1.472661 0.000000 6 C 1.457398 2.435682 2.870537 2.468064 1.347383 7 H 4.602837 3.452312 2.145907 2.776816 4.224378 8 H 1.088324 2.134221 3.469235 3.963271 3.394973 9 H 2.130720 1.090744 2.186513 3.498143 3.922722 10 C 3.673246 2.438986 1.344723 2.485571 3.778731 11 C 4.221816 3.782044 2.487117 1.345918 2.443111 12 H 3.442447 3.921816 3.496254 2.187468 1.089785 13 H 2.183094 3.391870 3.958552 3.469561 2.133892 14 H 4.926923 4.228172 2.781080 2.147038 3.454571 15 O 4.852300 4.010347 3.064037 3.327060 4.381024 16 O 6.424984 5.869586 4.656766 4.049550 4.927629 17 H 4.039687 2.697347 2.138198 3.486124 4.661075 18 H 4.882210 4.665803 3.487653 2.139797 2.704555 19 S 5.214314 4.638834 3.574195 3.206038 4.081984 6 7 8 9 10 6 C 0.000000 7 H 4.920820 0.000000 8 H 2.184000 5.561565 0.000000 9 H 3.440456 3.714049 2.494597 0.000000 10 C 4.214418 1.080850 4.570744 2.633205 0.000000 11 C 3.676426 2.706172 5.307946 4.659073 2.942604 12 H 2.130063 4.929969 4.305898 5.012381 4.657277 13 H 1.089442 6.005001 2.457957 4.305134 5.301651 14 H 4.603655 2.100720 6.009916 4.932166 2.712628 15 O 5.014046 2.631059 5.730069 4.361431 2.758949 16 O 6.003248 3.987877 7.420591 6.516426 4.560642 17 H 4.872072 1.799350 4.759406 2.429678 1.081202 18 H 4.047092 3.729347 5.940581 5.615074 4.022973 19 S 4.968481 3.302087 6.164258 5.246124 3.592625 11 12 13 14 15 11 C 0.000000 12 H 2.639627 0.000000 13 H 4.574452 2.492298 0.000000 14 H 1.080573 3.718223 5.562652 0.000000 15 O 3.330157 4.959469 5.964133 3.160917 0.000000 16 O 3.238695 4.954249 6.802822 3.032612 2.602293 17 H 4.023608 5.611749 5.931259 3.737361 3.249616 18 H 1.080548 2.440975 4.767637 1.795672 4.074000 19 S 2.849633 4.358819 5.815806 2.848558 1.413404 16 17 18 19 16 O 0.000000 17 H 5.364882 0.000000 18 H 3.301836 5.103839 0.000000 19 S 1.412467 4.345500 3.253680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7617714 0.6240856 0.5551191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6734256613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110744331104E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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 -0.000154058 -0.000123081 -0.000047495 2 6 -0.000451922 -0.000064670 0.000222446 3 6 -0.000467438 0.000088035 0.000339174 4 6 -0.000281985 0.000123087 0.000283025 5 6 0.000010697 0.000043849 -0.000001323 6 6 0.000083570 -0.000080338 -0.000204446 7 1 -0.000060391 0.000021684 0.000053250 8 1 -0.000008175 -0.000018976 -0.000012373 9 1 -0.000055030 -0.000013610 0.000030633 10 6 -0.000700052 0.000163648 0.000553721 11 6 -0.000385236 0.000238725 0.000535954 12 1 0.000015290 0.000009697 -0.000005923 13 1 0.000032992 -0.000005289 -0.000035094 14 1 -0.000042056 0.000028249 0.000048897 15 8 0.001174767 0.000171935 -0.000647793 16 8 -0.000028182 -0.000696285 -0.000185802 17 1 -0.000075536 0.000005584 0.000061963 18 1 -0.000024703 0.000023494 0.000051938 19 16 0.001417448 0.000084263 -0.001040751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417448 RMS 0.000366828 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 = 0.006386051 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 5.38596 # 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 -3.094651 0.246920 -0.607342 2 6 0 -2.296440 1.191052 -0.072601 3 6 0 -1.053124 0.854212 0.639807 4 6 0 -0.704900 -0.585392 0.760187 5 6 0 -1.624216 -1.552212 0.136423 6 6 0 -2.748469 -1.164523 -0.496870 7 1 0 0.658631 1.664151 1.648451 8 1 0 -4.013157 0.498022 -1.134387 9 1 0 -2.537594 2.251978 -0.149909 10 6 0 -0.273338 1.834632 1.128273 11 6 0 0.401472 -1.017259 1.392924 12 1 0 -1.355507 -2.604518 0.226415 13 1 0 -3.433436 -1.883081 -0.945569 14 1 0 1.081833 -0.372856 1.930866 15 8 0 1.679539 1.203637 -0.763224 16 8 0 3.234054 -0.803214 -0.184766 17 1 0 -0.503566 2.885362 1.019396 18 1 0 0.668151 -2.060825 1.478756 19 16 0 2.115595 -0.139968 -0.735408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468201 1.472013 0.000000 4 C 2.876419 2.526319 1.486005 0.000000 5 C 2.439721 2.832149 2.523969 1.472741 0.000000 6 C 1.457469 2.435789 2.870806 2.468150 1.347334 7 H 4.602638 3.452288 2.145570 2.776450 4.224052 8 H 1.088339 2.134196 3.469356 3.963301 3.394915 9 H 2.130684 1.090732 2.186562 3.498243 3.922767 10 C 3.673281 2.439105 1.344577 2.485608 3.778803 11 C 4.221621 3.781948 2.487054 1.345706 2.443027 12 H 3.442451 3.921876 3.496447 2.187481 1.089794 13 H 2.183134 3.391920 3.958797 3.469656 2.133883 14 H 4.926423 4.227578 2.780390 2.146643 3.454506 15 O 4.871602 4.035534 3.091608 3.347679 4.395323 16 O 6.429142 5.880140 4.669784 4.056568 4.926150 17 H 4.039972 2.697692 2.138146 3.486238 4.661283 18 H 4.882230 4.665856 3.487702 2.139746 2.704717 19 S 5.226160 4.655855 3.594495 3.223414 4.091541 6 7 8 9 10 6 C 0.000000 7 H 4.920583 0.000000 8 H 2.184014 5.561443 0.000000 9 H 3.440542 3.714229 2.494562 0.000000 10 C 4.214534 1.080840 4.570820 2.633397 0.000000 11 C 3.676294 2.705807 5.307760 4.659008 2.942566 12 H 2.130040 4.929551 4.305884 5.012434 4.657305 13 H 1.089420 6.004732 2.457922 4.305150 5.301738 14 H 4.603462 2.099585 6.009420 4.931494 2.711761 15 O 5.028557 2.659042 5.748256 4.388552 2.790994 16 O 6.001545 4.010160 7.424087 6.530493 4.580842 17 H 4.872394 1.799380 4.759768 2.430169 1.081153 18 H 4.047191 3.728852 5.940611 5.615124 4.022913 19 S 4.976519 3.325715 6.174773 5.264636 3.616540 11 12 13 14 15 11 C 0.000000 12 H 2.639528 0.000000 13 H 4.574354 2.492350 0.000000 14 H 1.080523 3.718346 5.562582 0.000000 15 O 3.348852 4.969198 5.975248 3.178160 0.000000 16 O 3.249376 4.947508 6.797085 3.048469 2.603571 17 H 4.023564 5.611898 5.931549 3.736342 3.282055 18 H 1.080516 2.441138 4.767805 1.795766 4.087308 19 S 2.870132 4.364362 5.820168 2.869132 1.412867 16 17 18 19 16 O 0.000000 17 H 5.387523 0.000000 18 H 3.306470 5.103792 0.000000 19 S 1.412109 4.369436 3.269144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7519979 0.6207059 0.5530098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3184717456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112501554572E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-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 -0.000146991 -0.000117464 -0.000037826 2 6 -0.000421509 -0.000062810 0.000202039 3 6 -0.000436055 0.000082911 0.000312480 4 6 -0.000259573 0.000116443 0.000257657 5 6 0.000014671 0.000042566 -0.000002582 6 6 0.000076226 -0.000075243 -0.000181553 7 1 -0.000057567 0.000020387 0.000050382 8 1 -0.000008119 -0.000018091 -0.000010528 9 1 -0.000051186 -0.000013226 0.000027574 10 6 -0.000656262 0.000151860 0.000510653 11 6 -0.000350940 0.000226327 0.000484099 12 1 0.000014939 0.000009677 -0.000005801 13 1 0.000030563 -0.000004764 -0.000031070 14 1 -0.000039547 0.000026267 0.000045626 15 8 0.001113993 0.000163675 -0.000586551 16 8 -0.000045110 -0.000648247 -0.000175178 17 1 -0.000070433 0.000005093 0.000056156 18 1 -0.000021700 0.000022392 0.000046136 19 16 0.001314598 0.000072247 -0.000961712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314598 RMS 0.000340850 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 = 0.006712459 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.65529 # 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 -3.097669 0.244571 -0.608144 2 6 0 -2.304281 1.190079 -0.068752 3 6 0 -1.061303 0.855838 0.645687 4 6 0 -0.709591 -0.583153 0.765098 5 6 0 -1.623946 -1.551529 0.136310 6 6 0 -2.747062 -1.166044 -0.500243 7 1 0 0.646003 1.668542 1.658995 8 1 0 -4.015630 0.493835 -1.137036 9 1 0 -2.549074 2.250325 -0.143742 10 6 0 -0.285785 1.837531 1.138022 11 6 0 0.394873 -1.012972 1.402138 12 1 0 -1.352164 -2.603169 0.224957 13 1 0 -3.427967 -1.885687 -0.953311 14 1 0 1.073505 -0.366686 1.939922 15 8 0 1.695416 1.206026 -0.771454 16 8 0 3.233993 -0.812886 -0.186922 17 1 0 -0.519428 2.887746 1.031946 18 1 0 0.663589 -2.055921 1.488743 19 16 0 2.124575 -0.139251 -0.742364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468304 1.472119 0.000000 4 C 2.876427 2.526399 1.486154 0.000000 5 C 2.439682 2.832194 2.524173 1.472811 0.000000 6 C 1.457533 2.435889 2.871053 2.468225 1.347289 7 H 4.602466 3.452277 2.145268 2.776116 4.223754 8 H 1.088352 2.134175 3.469466 3.963320 3.394860 9 H 2.130651 1.090719 2.186608 3.498325 3.922803 10 C 3.673324 2.439226 1.344449 2.485637 3.778866 11 C 4.221433 3.781849 2.486990 1.345514 2.442948 12 H 3.442451 3.921928 3.496619 2.187491 1.089803 13 H 2.183171 3.391969 3.959022 3.469739 2.133876 14 H 4.925948 4.227023 2.779751 2.146276 3.454434 15 O 4.891291 4.060988 3.119362 3.368414 4.409797 16 O 6.433163 5.890527 4.682675 4.063370 4.924393 17 H 4.040247 2.698019 2.138100 3.486331 4.661468 18 H 4.882239 4.665893 3.487741 2.139704 2.704867 19 S 5.238049 4.672861 3.614789 3.240677 4.100976 6 7 8 9 10 6 C 0.000000 7 H 4.920374 0.000000 8 H 2.184025 5.561344 0.000000 9 H 3.440620 3.714411 2.494529 0.000000 10 C 4.214648 1.080833 4.570903 2.633590 0.000000 11 C 3.676172 2.705468 5.307580 4.658935 2.942519 12 H 2.130020 4.929163 4.305869 5.012478 4.657324 13 H 1.089398 6.004492 2.457891 4.305166 5.301824 14 H 4.603272 2.098531 6.008948 4.930870 2.710957 15 O 5.043400 2.687429 5.766881 4.415912 2.823129 16 O 5.999659 4.032690 7.427467 6.544386 4.600981 17 H 4.872696 1.799410 4.760118 2.430640 1.081107 18 H 4.047282 3.728394 5.940628 5.615155 4.022845 19 S 4.984553 3.349748 6.185360 5.283125 3.640515 11 12 13 14 15 11 C 0.000000 12 H 2.639435 0.000000 13 H 4.574263 2.492400 0.000000 14 H 1.080480 3.718444 5.562501 0.000000 15 O 3.367472 4.979010 5.986720 3.195584 0.000000 16 O 3.259716 4.940404 6.791169 3.064354 2.604784 17 H 4.023504 5.612025 5.931822 3.735396 3.314508 18 H 1.080487 2.441289 4.767960 1.795858 4.100422 19 S 2.890353 4.369704 5.824539 2.889832 1.412371 16 17 18 19 16 O 0.000000 17 H 5.410035 0.000000 18 H 3.310584 5.103727 0.000000 19 S 1.411775 4.393362 3.284195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7424215 0.6173567 0.5508940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9673372461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114135351326E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-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 -0.000139308 -0.000111860 -0.000030396 2 6 -0.000392420 -0.000060872 0.000183105 3 6 -0.000406567 0.000077803 0.000288340 4 6 -0.000239429 0.000109629 0.000235640 5 6 0.000017301 0.000041015 -0.000002706 6 6 0.000069601 -0.000070496 -0.000161243 7 1 -0.000054804 0.000019068 0.000047483 8 1 -0.000007887 -0.000017205 -0.000009052 9 1 -0.000047516 -0.000012788 0.000024746 10 6 -0.000615043 0.000140314 0.000471683 11 6 -0.000321081 0.000213717 0.000439543 12 1 0.000014440 0.000009593 -0.000005524 13 1 0.000028313 -0.000004283 -0.000027511 14 1 -0.000037273 0.000024341 0.000042618 15 8 0.001055621 0.000155516 -0.000531476 16 8 -0.000060806 -0.000602863 -0.000165580 17 1 -0.000065683 0.000004570 0.000051032 18 1 -0.000019210 0.000021289 0.000041250 19 16 0.001221750 0.000063511 -0.000891950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221750 RMS 0.000317218 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 = 0.007093673 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 5.92461 # 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 -3.100736 0.242171 -0.608866 2 6 0 -2.312116 1.189066 -0.064999 3 6 0 -1.069510 0.857450 0.651508 4 6 0 -0.714251 -0.580886 0.769935 5 6 0 -1.623615 -1.550827 0.136197 6 6 0 -2.745682 -1.167580 -0.503465 7 1 0 0.633153 1.672980 1.669774 8 1 0 -4.018187 0.489569 -1.139543 9 1 0 -2.560523 2.248612 -0.137792 10 6 0 -0.298293 1.840429 1.147707 11 6 0 0.388381 -1.008634 1.411162 12 1 0 -1.348705 -2.601777 0.223479 13 1 0 -3.422557 -1.888320 -0.960759 14 1 0 1.065110 -0.360518 1.949070 15 8 0 1.711556 1.208504 -0.779472 16 8 0 3.233708 -0.822605 -0.189079 17 1 0 -0.535303 2.890105 1.044231 18 1 0 0.659234 -2.050953 1.498375 19 16 0 2.133522 -0.138543 -0.749327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468398 1.472217 0.000000 4 C 2.876426 2.526464 1.486285 0.000000 5 C 2.439641 2.832230 2.524357 1.472873 0.000000 6 C 1.457591 2.435983 2.871282 2.468293 1.347249 7 H 4.602319 3.452278 2.144998 2.775809 4.223481 8 H 1.088366 2.134155 3.469567 3.963329 3.394805 9 H 2.130620 1.090707 2.186652 3.498392 3.922831 10 C 3.673372 2.439347 1.344335 2.485659 3.778922 11 C 4.221252 3.781749 2.486923 1.345339 2.442875 12 H 3.442449 3.921973 3.496772 2.187498 1.089812 13 H 2.183206 3.392015 3.959228 3.469814 2.133871 14 H 4.925499 4.226504 2.779157 2.145937 3.454358 15 O 4.911319 4.086660 3.147264 3.389265 4.424446 16 O 6.437014 5.900710 4.695408 4.069952 4.922368 17 H 4.040511 2.698331 2.138059 3.486408 4.661634 18 H 4.882239 4.665917 3.487771 2.139669 2.705006 19 S 5.249964 4.689835 3.635072 3.257857 4.110326 6 7 8 9 10 6 C 0.000000 7 H 4.920190 0.000000 8 H 2.184035 5.561267 0.000000 9 H 3.440692 3.714595 2.494498 0.000000 10 C 4.214760 1.080826 4.570990 2.633781 0.000000 11 C 3.676059 2.705152 5.307405 4.658856 2.942464 12 H 2.130003 4.928801 4.305855 5.012514 4.657334 13 H 1.089378 6.004277 2.457864 4.305181 5.301908 14 H 4.603087 2.097548 6.008501 4.930291 2.710207 15 O 5.058549 2.716154 5.785885 4.443448 2.855318 16 O 5.997578 4.055387 7.430691 6.558057 4.621015 17 H 4.872981 1.799441 4.760454 2.431092 1.081064 18 H 4.047365 3.727966 5.940634 5.615170 4.022770 19 S 4.992593 3.374132 6.195992 5.301560 3.664532 11 12 13 14 15 11 C 0.000000 12 H 2.639350 0.000000 13 H 4.574178 2.492449 0.000000 14 H 1.080445 3.718523 5.562413 0.000000 15 O 3.386055 4.988923 5.998524 3.213202 0.000000 16 O 3.269750 4.932967 6.785064 3.080264 2.605938 17 H 4.023431 5.612132 5.932079 3.734515 3.346947 18 H 1.080461 2.441432 4.768103 1.795948 4.113396 19 S 2.910376 4.374903 5.828931 2.910691 1.411913 16 17 18 19 16 O 0.000000 17 H 5.432377 0.000000 18 H 3.314250 5.103647 0.000000 19 S 1.411463 4.417260 3.298939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7330220 0.6140390 0.5487750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6200491826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115656108427E-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=1.91D-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 -0.000131084 -0.000106266 -0.000024897 2 6 -0.000364733 -0.000058923 0.000165667 3 6 -0.000378886 0.000072679 0.000266473 4 6 -0.000221415 0.000102656 0.000216693 5 6 0.000018721 0.000039217 -0.000001815 6 6 0.000063722 -0.000066067 -0.000143352 7 1 -0.000052067 0.000017747 0.000044543 8 1 -0.000007502 -0.000016318 -0.000007896 9 1 -0.000044031 -0.000012322 0.000022161 10 6 -0.000575864 0.000129071 0.000435845 11 6 -0.000295184 0.000200974 0.000401383 12 1 0.000013811 0.000009442 -0.000005106 13 1 0.000026259 -0.000003832 -0.000024382 14 1 -0.000035218 0.000022473 0.000039883 15 8 0.000999434 0.000147560 -0.000481383 16 8 -0.000075368 -0.000559892 -0.000157065 17 1 -0.000061202 0.000004045 0.000046428 18 1 -0.000017168 0.000020175 0.000037160 19 16 0.001137773 0.000057579 -0.000830340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137773 RMS 0.000295628 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 = 0.007548929 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.19394 # 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 -3.103829 0.239726 -0.609533 2 6 0 -2.319926 1.188014 -0.061348 3 6 0 -1.077733 0.859039 0.657274 4 6 0 -0.718888 -0.578605 0.774723 5 6 0 -1.623241 -1.550114 0.136106 6 6 0 -2.744325 -1.169130 -0.506546 7 1 0 0.620127 1.677438 1.680733 8 1 0 -4.020792 0.485237 -1.141954 9 1 0 -2.571913 2.246842 -0.132065 10 6 0 -0.310836 1.843313 1.157315 11 6 0 0.381967 -1.004268 1.420045 12 1 0 -1.345167 -2.600353 0.222021 13 1 0 -3.417202 -1.890973 -0.967934 14 1 0 1.056638 -0.354372 1.958328 15 8 0 1.727933 1.211070 -0.787269 16 8 0 3.233187 -0.832359 -0.191241 17 1 0 -0.551162 2.892428 1.056253 18 1 0 0.655039 -2.045945 1.507729 19 16 0 2.142445 -0.137828 -0.756320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468484 1.472307 0.000000 4 C 2.876417 2.526516 1.486400 0.000000 5 C 2.439600 2.832261 2.524523 1.472928 0.000000 6 C 1.457643 2.436071 2.871493 2.468353 1.347212 7 H 4.602193 3.452289 2.144755 2.775526 4.223230 8 H 1.088379 2.134138 3.469660 3.963330 3.394752 9 H 2.130592 1.090695 2.186694 3.498445 3.922852 10 C 3.673425 2.439467 1.344235 2.485673 3.778971 11 C 4.221076 3.781647 2.486857 1.345180 2.442807 12 H 3.442445 3.922012 3.496907 2.187504 1.089820 13 H 2.183239 3.392060 3.959417 3.469880 2.133867 14 H 4.925074 4.226018 2.778605 2.145622 3.454279 15 O 4.931635 4.112500 3.175278 3.410233 4.439271 16 O 6.440660 5.910655 4.707954 4.076318 4.920083 17 H 4.040764 2.698627 2.138020 3.486468 4.661781 18 H 4.882230 4.665930 3.487793 2.139639 2.705135 19 S 5.261890 4.706761 3.655343 3.274997 4.119632 6 7 8 9 10 6 C 0.000000 7 H 4.920028 0.000000 8 H 2.184042 5.561208 0.000000 9 H 3.440759 3.714779 2.494469 0.000000 10 C 4.214868 1.080820 4.571081 2.633972 0.000000 11 C 3.675953 2.704853 5.307235 4.658773 2.942401 12 H 2.129989 4.928461 4.305840 5.012543 4.657337 13 H 1.089358 6.004084 2.457840 4.305195 5.301989 14 H 4.602907 2.096629 6.008077 4.929751 2.709506 15 O 5.073977 2.745135 5.805210 4.471106 2.887511 16 O 5.995288 4.078168 7.433715 6.571466 4.640897 17 H 4.873249 1.799470 4.760778 2.431526 1.081024 18 H 4.047441 3.727564 5.940630 5.615172 4.022689 19 S 5.000649 3.398804 6.206643 5.319917 3.688564 11 12 13 14 15 11 C 0.000000 12 H 2.639269 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080415 3.718584 5.562320 0.000000 15 O 3.404641 4.998956 6.010634 3.231028 0.000000 16 O 3.279520 4.925232 6.778760 3.096204 2.607036 17 H 4.023346 5.612222 5.932322 3.733694 3.379321 18 H 1.080438 2.441565 4.768235 1.796035 4.126289 19 S 2.930285 4.380026 5.833351 2.931753 1.411489 16 17 18 19 16 O 0.000000 17 H 5.454500 0.000000 18 H 3.317550 5.103555 0.000000 19 S 1.411171 4.441102 3.313488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7237785 0.6107534 0.5466556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2766015030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117072827276E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.62D-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 -0.000122464 -0.000100683 -0.000020995 2 6 -0.000338473 -0.000057019 0.000149694 3 6 -0.000352882 0.000067507 0.000246534 4 6 -0.000205364 0.000095542 0.000200505 5 6 0.000019097 0.000037207 -0.000000093 6 6 0.000058561 -0.000061949 -0.000127646 7 1 -0.000049326 0.000016438 0.000041567 8 1 -0.000006992 -0.000015430 -0.000007005 9 1 -0.000040736 -0.000011842 0.000019812 10 6 -0.000538341 0.000118220 0.000402406 11 6 -0.000272844 0.000188151 0.000368866 12 1 0.000013078 0.000009222 -0.000004578 13 1 0.000024401 -0.000003399 -0.000021638 14 1 -0.000033367 0.000020657 0.000037414 15 8 0.000945274 0.000139950 -0.000435315 16 8 -0.000088924 -0.000519115 -0.000149689 17 1 -0.000056939 0.000003541 0.000042221 18 1 -0.000015521 0.000019052 0.000033755 19 16 0.001061761 0.000053949 -0.000775814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061761 RMS 0.000275830 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 = 0.008082838 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.46327 # 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 -3.106929 0.237240 -0.610165 2 6 0 -2.327694 1.186922 -0.057802 3 6 0 -1.085960 0.860596 0.662988 4 6 0 -0.723515 -0.576325 0.779490 5 6 0 -1.622841 -1.549398 0.136059 6 6 0 -2.742988 -1.170693 -0.509497 7 1 0 0.606975 1.681894 1.691812 8 1 0 -4.023410 0.480852 -1.144308 9 1 0 -2.583220 2.245018 -0.126563 10 6 0 -0.323385 1.846168 1.166829 11 6 0 0.375596 -0.999898 1.428843 12 1 0 -1.341586 -2.598908 0.220623 13 1 0 -3.411899 -1.893641 -0.974860 14 1 0 1.048076 -0.348268 1.967722 15 8 0 1.744523 1.213725 -0.794830 16 8 0 3.232416 -0.842135 -0.193416 17 1 0 -0.566967 2.894704 1.067996 18 1 0 0.650949 -2.040923 1.516888 19 16 0 2.151354 -0.137086 -0.763365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468563 1.472389 0.000000 4 C 2.876403 2.526557 1.486501 0.000000 5 C 2.439558 2.832287 2.524672 1.472977 0.000000 6 C 1.457691 2.436153 2.871689 2.468407 1.347179 7 H 4.602086 3.452308 2.144537 2.775264 4.222996 8 H 1.088391 2.134123 3.469746 3.963324 3.394700 9 H 2.130566 1.090683 2.186733 3.498488 3.922868 10 C 3.673482 2.439586 1.344146 2.485681 3.779013 11 C 4.220906 3.781544 2.486789 1.345035 2.442743 12 H 3.442438 3.922045 3.497028 2.187507 1.089829 13 H 2.183269 3.392103 3.959591 3.469939 2.133864 14 H 4.924671 4.225563 2.778092 2.145329 3.454200 15 O 4.952192 4.138464 3.203368 3.431323 4.454273 16 O 6.444068 5.920328 4.720285 4.082473 4.917549 17 H 4.041007 2.698908 2.137985 3.486515 4.661912 18 H 4.882215 4.665934 3.487809 2.139614 2.705254 19 S 5.273815 4.723631 3.675603 3.292143 4.128939 6 7 8 9 10 6 C 0.000000 7 H 4.919884 0.000000 8 H 2.184048 5.561164 0.000000 9 H 3.440820 3.714961 2.494441 0.000000 10 C 4.214972 1.080815 4.571174 2.634160 0.000000 11 C 3.675854 2.704570 5.307070 4.658687 2.942332 12 H 2.129977 4.928139 4.305827 5.012566 4.657332 13 H 1.089339 6.003910 2.457819 4.305208 5.302068 14 H 4.602734 2.095770 6.007674 4.929247 2.708852 15 O 5.089658 2.774272 5.824800 4.498834 2.919646 16 O 5.992771 4.100945 7.436498 6.584573 4.660575 17 H 4.873500 1.799498 4.761089 2.431942 1.080985 18 H 4.047510 3.727183 5.940618 5.615164 4.022603 19 S 5.008730 3.423695 6.217289 5.338177 3.712584 11 12 13 14 15 11 C 0.000000 12 H 2.639194 0.000000 13 H 4.574023 2.492545 0.000000 14 H 1.080389 3.718632 5.562225 0.000000 15 O 3.423275 5.009131 6.023024 3.249086 0.000000 16 O 3.289078 4.917232 6.772240 3.112196 2.608081 17 H 4.023253 5.612295 5.932550 3.732926 3.411568 18 H 1.080418 2.441689 4.768357 1.796119 4.139164 19 S 2.950176 4.385138 5.837808 2.953076 1.411096 16 17 18 19 16 O 0.000000 17 H 5.476353 0.000000 18 H 3.320573 5.103453 0.000000 19 S 1.410897 4.464852 3.327967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146697 0.6075003 0.5445386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9369595590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118393401210E-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 -0.000113616 -0.000095147 -0.000018337 2 6 -0.000313636 -0.000055186 0.000135084 3 6 -0.000328439 0.000062295 0.000228226 4 6 -0.000191072 0.000088303 0.000186726 5 6 0.000018610 0.000035006 0.000002245 6 6 0.000054038 -0.000058128 -0.000113873 7 1 -0.000046568 0.000015158 0.000038564 8 1 -0.000006392 -0.000014547 -0.000006322 9 1 -0.000037631 -0.000011361 0.000017690 10 6 -0.000502208 0.000107832 0.000370837 11 6 -0.000253718 0.000175317 0.000341298 12 1 0.000012268 0.000008937 -0.000003966 13 1 0.000022731 -0.000002980 -0.000019235 14 1 -0.000031718 0.000018899 0.000035217 15 8 0.000893094 0.000132784 -0.000392547 16 8 -0.000101547 -0.000480382 -0.000143468 17 1 -0.000052854 0.000003076 0.000038328 18 1 -0.000014221 0.000017912 0.000030951 19 16 0.000992880 0.000052212 -0.000727418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992880 RMS 0.000257620 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 = 0.008707221 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 6.73260 # 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 -3.110014 0.234720 -0.610782 2 6 0 -2.335405 1.185790 -0.054362 3 6 0 -1.094181 0.862113 0.668650 4 6 0 -0.728145 -0.574062 0.784263 5 6 0 -1.622432 -1.548688 0.136077 6 6 0 -2.741668 -1.172269 -0.512328 7 1 0 0.593750 1.686325 1.702941 8 1 0 -4.026012 0.476425 -1.146642 9 1 0 -2.594423 2.243143 -0.121281 10 6 0 -0.335906 1.848980 1.176221 11 6 0 0.369233 -0.995547 1.437615 12 1 0 -1.337997 -2.597454 0.219324 13 1 0 -3.406640 -1.896318 -0.981564 14 1 0 1.039399 -0.342230 1.977290 15 8 0 1.761303 1.216475 -0.802137 16 8 0 3.231382 -0.851923 -0.195614 17 1 0 -0.582674 2.896925 1.079433 18 1 0 0.646906 -2.035913 1.525940 19 16 0 2.160260 -0.136297 -0.770487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468634 1.472465 0.000000 4 C 2.876383 2.526590 1.486589 0.000000 5 C 2.439517 2.832308 2.524806 1.473021 0.000000 6 C 1.457734 2.436232 2.871869 2.468455 1.347148 7 H 4.601993 3.452333 2.144339 2.775018 4.222776 8 H 1.088403 2.134110 3.469824 3.963312 3.394650 9 H 2.130542 1.090671 2.186770 3.498520 3.922879 10 C 3.673540 2.439704 1.344067 2.485682 3.779047 11 C 4.220740 3.781441 2.486722 1.344901 2.442682 12 H 3.442431 3.922074 3.497134 2.187508 1.089837 13 H 2.183298 3.392144 3.959750 3.469992 2.133862 14 H 4.924289 4.225134 2.777614 2.145058 3.454121 15 O 4.972946 4.164508 3.231497 3.452541 4.469456 16 O 6.447205 5.929701 4.732374 4.088425 4.914774 17 H 4.041239 2.699174 2.137953 3.486551 4.662027 18 H 4.882192 4.665930 3.487819 2.139593 2.705365 19 S 5.285730 4.740438 3.695852 3.309345 4.138292 6 7 8 9 10 6 C 0.000000 7 H 4.919755 0.000000 8 H 2.184053 5.561132 0.000000 9 H 3.440877 3.715142 2.494414 0.000000 10 C 4.215072 1.080811 4.571267 2.634345 0.000000 11 C 3.675760 2.704301 5.306908 4.658597 2.942259 12 H 2.129967 4.927832 4.305813 5.012584 4.657319 13 H 1.089320 6.003751 2.457801 4.305220 5.302142 14 H 4.602568 2.094971 6.007291 4.928774 2.708242 15 O 5.105569 2.803454 5.844602 4.526584 2.951652 16 O 5.990013 4.123629 7.439001 6.597345 4.679995 17 H 4.873735 1.799524 4.761388 2.432341 1.080949 18 H 4.047573 3.726822 5.940598 5.615146 4.022514 19 S 5.016849 3.448731 6.227911 5.356324 3.736555 11 12 13 14 15 11 C 0.000000 12 H 2.639123 0.000000 13 H 4.573952 2.492591 0.000000 14 H 1.080368 3.718668 5.562129 0.000000 15 O 3.442004 5.019472 6.035670 3.267402 0.000000 16 O 3.298479 4.908999 6.765487 3.128272 2.609075 17 H 4.023153 5.612353 5.932763 3.732210 3.443609 18 H 1.080400 2.441805 4.768469 1.796199 4.152090 19 S 2.970152 4.390310 5.842312 2.974729 1.410730 16 17 18 19 16 O 0.000000 17 H 5.497875 0.000000 18 H 3.323416 5.103344 0.000000 19 S 1.410639 4.488466 3.342508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7056753 0.6042798 0.5424261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6010666736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000487 0.000124 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119624881766E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=6.96D-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 -0.000104733 -0.000089701 -0.000016610 2 6 -0.000290202 -0.000053445 0.000121737 3 6 -0.000305453 0.000057042 0.000211286 4 6 -0.000178344 0.000080978 0.000175019 5 6 0.000017443 0.000032643 0.000005006 6 6 0.000050066 -0.000054599 -0.000101796 7 1 -0.000043789 0.000013925 0.000035561 8 1 -0.000005738 -0.000013675 -0.000005795 9 1 -0.000034709 -0.000010887 0.000015781 10 6 -0.000467296 0.000097978 0.000340759 11 6 -0.000237516 0.000162540 0.000318092 12 1 0.000011411 0.000008596 -0.000003304 13 1 0.000021229 -0.000002574 -0.000017122 14 1 -0.000030262 0.000017198 0.000033284 15 8 0.000842906 0.000126116 -0.000352568 16 8 -0.000113332 -0.000443596 -0.000138409 17 1 -0.000048928 0.000002662 0.000034688 18 1 -0.000013232 0.000016757 0.000028672 19 16 0.000930478 0.000052044 -0.000684280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930478 RMS 0.000240843 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 = 0.009432366 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.00193 # 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 -3.113068 0.232167 -0.611403 2 6 0 -2.343045 1.184617 -0.051029 3 6 0 -1.102381 0.863580 0.674261 4 6 0 -0.732793 -0.571830 0.789069 5 6 0 -1.622031 -1.547993 0.136177 6 6 0 -2.740361 -1.173859 -0.515049 7 1 0 0.580511 1.690711 1.714046 8 1 0 -4.028570 0.471967 -1.148987 9 1 0 -2.605502 2.241217 -0.116218 10 6 0 -0.348362 1.851739 1.185458 11 6 0 0.362836 -0.991242 1.446424 12 1 0 -1.334431 -2.596005 0.218155 13 1 0 -3.401420 -1.899001 -0.988070 14 1 0 1.030580 -0.336282 1.987076 15 8 0 1.778252 1.219325 -0.809162 16 8 0 3.230072 -0.861713 -0.197846 17 1 0 -0.598233 2.899082 1.090527 18 1 0 0.642847 -2.030943 1.534977 19 16 0 2.169174 -0.135441 -0.777709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468699 1.472535 0.000000 4 C 2.876359 2.526615 1.486666 0.000000 5 C 2.439475 2.832325 2.524926 1.473060 0.000000 6 C 1.457774 2.436305 2.872036 2.468499 1.347120 7 H 4.601912 3.452362 2.144161 2.774787 4.222566 8 H 1.088414 2.134098 3.469895 3.963296 3.394601 9 H 2.130519 1.090659 2.186805 3.498545 3.922886 10 C 3.673598 2.439818 1.343996 2.485678 3.779074 11 C 4.220579 3.781338 2.486656 1.344777 2.442625 12 H 3.442423 3.922099 3.497228 2.187508 1.089845 13 H 2.183324 3.392183 3.959896 3.470039 2.133861 14 H 4.923926 4.224731 2.777170 2.144805 3.454043 15 O 4.993856 4.190592 3.259623 3.473892 4.484824 16 O 6.450041 5.938741 4.744191 4.094183 4.911767 17 H 4.041459 2.699427 2.137922 3.486576 4.662126 18 H 4.882163 4.665919 3.487824 2.139574 2.705468 19 S 5.297629 4.757177 3.716090 3.326657 4.147738 6 7 8 9 10 6 C 0.000000 7 H 4.919636 0.000000 8 H 2.184056 5.561108 0.000000 9 H 3.440930 3.715320 2.494390 0.000000 10 C 4.215166 1.080806 4.571360 2.634527 0.000000 11 C 3.675671 2.704047 5.306749 4.658505 2.942183 12 H 2.129959 4.927537 4.305800 5.012598 4.657298 13 H 1.089302 6.003602 2.457784 4.305231 5.302210 14 H 4.602408 2.094232 6.006925 4.928330 2.707676 15 O 5.121688 2.832555 5.864572 4.554309 2.983446 16 O 5.986995 4.146127 7.441186 6.609747 4.699100 17 H 4.873954 1.799548 4.761672 2.432725 1.080914 18 H 4.047629 3.726481 5.940569 5.615120 4.022422 19 S 5.025021 3.473834 6.238495 5.374346 3.760438 11 12 13 14 15 11 C 0.000000 12 H 2.639057 0.000000 13 H 4.573883 2.492637 0.000000 14 H 1.080351 3.718696 5.562032 0.000000 15 O 3.460878 5.030001 6.048550 3.286012 0.000000 16 O 3.307784 4.900561 6.758483 3.144475 2.610020 17 H 4.023050 5.612396 5.932961 3.731543 3.475354 18 H 1.080383 2.441914 4.768571 1.796275 4.165138 19 S 2.990321 4.395607 5.846872 2.996793 1.410389 16 17 18 19 16 O 0.000000 17 H 5.519003 0.000000 18 H 3.326184 5.103231 0.000000 19 S 1.410396 4.511892 3.357249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6967756 0.6010919 0.5403201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2688555797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120773717753E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=5.49D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.23D-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 -0.000095991 -0.000084401 -0.000015538 2 6 -0.000268152 -0.000051805 0.000109565 3 6 -0.000283840 0.000051770 0.000195484 4 6 -0.000166991 0.000073596 0.000165085 5 6 0.000015764 0.000030155 0.000008007 6 6 0.000046546 -0.000051354 -0.000091171 7 1 -0.000040998 0.000012747 0.000032586 8 1 -0.000005057 -0.000012822 -0.000005382 9 1 -0.000031969 -0.000010424 0.000014059 10 6 -0.000433526 0.000088714 0.000311958 11 6 -0.000223977 0.000149899 0.000298716 12 1 0.000010532 0.000008207 -0.000002626 13 1 0.000019880 -0.000002180 -0.000015265 14 1 -0.000028998 0.000015556 0.000031602 15 8 0.000794802 0.000119998 -0.000315047 16 8 -0.000124360 -0.000408674 -0.000134492 17 1 -0.000045145 0.000002311 0.000031257 18 1 -0.000012515 0.000015587 0.000026849 19 16 0.000873996 0.000053122 -0.000645645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873996 RMS 0.000225385 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 = 0.010268632 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 7.27125 # 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 -3.116076 0.229587 -0.612039 2 6 0 -2.350599 1.183402 -0.047805 3 6 0 -1.110547 0.864986 0.679814 4 6 0 -0.737475 -0.569646 0.793936 5 6 0 -1.621656 -1.547324 0.136378 6 6 0 -2.739064 -1.175463 -0.517671 7 1 0 0.567320 1.695033 1.725047 8 1 0 -4.031062 0.467488 -1.151364 9 1 0 -2.616437 2.239243 -0.111370 10 6 0 -0.360711 1.854431 1.194500 11 6 0 0.356362 -0.987008 1.455334 12 1 0 -1.330918 -2.594572 0.217144 13 1 0 -3.396232 -1.901684 -0.994403 14 1 0 1.021582 -0.330454 1.997132 15 8 0 1.795348 1.222283 -0.815879 16 8 0 3.228470 -0.871496 -0.200127 17 1 0 -0.613587 2.901167 1.101229 18 1 0 0.638706 -2.026045 1.544094 19 16 0 2.178108 -0.134495 -0.785054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468758 1.472599 0.000000 4 C 2.876331 2.526633 1.486733 0.000000 5 C 2.439433 2.832339 2.525034 1.473096 0.000000 6 C 1.457810 2.436375 2.872190 2.468539 1.347095 7 H 4.601838 3.452394 2.143998 2.774569 4.222365 8 H 1.088424 2.134088 3.469960 3.963275 3.394552 9 H 2.130498 1.090647 2.186838 3.498561 3.922889 10 C 3.673654 2.439929 1.343933 2.485670 3.779093 11 C 4.220422 3.781235 2.486590 1.344663 2.442571 12 H 3.442413 3.922121 3.497309 2.187507 1.089853 13 H 2.183348 3.392220 3.960028 3.470082 2.133860 14 H 4.923580 4.224350 2.776756 2.144569 3.453967 15 O 5.014886 4.216673 3.287702 3.495384 4.500381 16 O 6.452544 5.947421 4.755706 4.099756 4.908534 17 H 4.041667 2.699667 2.137894 3.486592 4.662211 18 H 4.882128 4.665901 3.487825 2.139558 2.705563 19 S 5.309509 4.773843 3.736316 3.344128 4.157322 6 7 8 9 10 6 C 0.000000 7 H 4.919524 0.000000 8 H 2.184059 5.561090 0.000000 9 H 3.440979 3.715495 2.494367 0.000000 10 C 4.215252 1.080801 4.571450 2.634705 0.000000 11 C 3.675586 2.703810 5.306592 4.658410 2.942109 12 H 2.129953 4.927250 4.305787 5.012609 4.657269 13 H 1.089284 6.003460 2.457768 4.305242 5.302272 14 H 4.602254 2.093557 6.006575 4.927910 2.707153 15 O 5.137997 2.861443 5.884668 4.581963 3.014934 16 O 5.983703 4.168344 7.443019 6.621745 4.717826 17 H 4.874157 1.799570 4.761942 2.433094 1.080880 18 H 4.047678 3.726159 5.940533 5.615086 4.022331 19 S 5.033259 3.498917 6.249029 5.392230 3.784186 11 12 13 14 15 11 C 0.000000 12 H 2.638995 0.000000 13 H 4.573818 2.492681 0.000000 14 H 1.080336 3.718716 5.561936 0.000000 15 O 3.479950 5.040740 6.061646 3.304957 0.000000 16 O 3.317062 4.891946 6.751211 3.160859 2.610919 17 H 4.022946 5.612425 5.933141 3.730924 3.506697 18 H 1.080368 2.442015 4.768664 1.796349 4.178388 19 S 3.010793 4.401096 5.851500 3.019356 1.410071 16 17 18 19 16 O 0.000000 17 H 5.539668 0.000000 18 H 3.328989 5.103115 0.000000 19 S 1.410166 4.535071 3.372336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6879528 0.5979367 0.5382226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9402610276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121845953375E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-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 -0.000087544 -0.000079300 -0.000014906 2 6 -0.000247471 -0.000050263 0.000098475 3 6 -0.000263534 0.000046509 0.000180659 4 6 -0.000156841 0.000066201 0.000156675 5 6 0.000013721 0.000027571 0.000011100 6 6 0.000043404 -0.000048396 -0.000081809 7 1 -0.000038207 0.000011636 0.000029673 8 1 -0.000004381 -0.000011996 -0.000005045 9 1 -0.000029405 -0.000009969 0.000012513 10 6 -0.000400893 0.000080080 0.000284316 11 6 -0.000212858 0.000137487 0.000282673 12 1 0.000009648 0.000007779 -0.000001950 13 1 0.000018666 -0.000001803 -0.000013625 14 1 -0.000027923 0.000013974 0.000030154 15 8 0.000748916 0.000114442 -0.000279812 16 8 -0.000134706 -0.000375572 -0.000131688 17 1 -0.000041506 0.000002026 0.000028012 18 1 -0.000012041 0.000014405 0.000025419 19 16 0.000822955 0.000055189 -0.000610834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822955 RMS 0.000211162 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 = 0.011226047 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.54058 # 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 -3.119026 0.226983 -0.612701 2 6 0 -2.358053 1.182142 -0.044690 3 6 0 -1.118662 0.866323 0.685304 4 6 0 -0.742204 -0.567528 0.798887 5 6 0 -1.621319 -1.546692 0.136693 6 6 0 -2.737778 -1.177083 -0.520201 7 1 0 0.554240 1.699275 1.735864 8 1 0 -4.033469 0.462999 -1.153789 9 1 0 -2.627209 2.237220 -0.106733 10 6 0 -0.372908 1.857047 1.203300 11 6 0 0.349765 -0.982873 1.464411 12 1 0 -1.327488 -2.593171 0.216314 13 1 0 -3.391074 -1.904365 -1.000582 14 1 0 1.012367 -0.324773 2.007517 15 8 0 1.812572 1.225358 -0.822256 16 8 0 3.226564 -0.881262 -0.202475 17 1 0 -0.628676 2.903175 1.111482 18 1 0 0.634411 -2.021249 1.553385 19 16 0 2.187075 -0.133439 -0.792540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468810 1.472658 0.000000 4 C 2.876301 2.526645 1.486792 0.000000 5 C 2.439392 2.832350 2.525129 1.473128 0.000000 6 C 1.457843 2.436441 2.872331 2.468576 1.347071 7 H 4.601770 3.452427 2.143849 2.774363 4.222169 8 H 1.088433 2.134078 3.470019 3.963251 3.394505 9 H 2.130479 1.090635 2.186868 3.498571 3.922889 10 C 3.673708 2.440036 1.343877 2.485658 3.779103 11 C 4.220267 3.781132 2.486526 1.344556 2.442520 12 H 3.442404 3.922140 3.497379 2.187505 1.089861 13 H 2.183370 3.392254 3.960149 3.470120 2.133860 14 H 4.923249 4.223987 2.776372 2.144350 3.453892 15 O 5.036002 4.242709 3.315686 3.517019 4.516132 16 O 6.454689 5.955710 4.766885 4.105153 4.905080 17 H 4.041862 2.699895 2.137869 3.486601 4.662281 18 H 4.882086 4.665876 3.487822 2.139542 2.705650 19 S 5.321367 4.790429 3.756520 3.361807 4.167088 6 7 8 9 10 6 C 0.000000 7 H 4.919416 0.000000 8 H 2.184060 5.561075 0.000000 9 H 3.441024 3.715665 2.494345 0.000000 10 C 4.215331 1.080796 4.571537 2.634879 0.000000 11 C 3.675504 2.703593 5.306436 4.658312 2.942037 12 H 2.129948 4.926970 4.305775 5.012616 4.657232 13 H 1.089266 6.003321 2.457754 4.305251 5.302325 14 H 4.602106 2.092951 6.006238 4.927511 2.706675 15 O 5.154478 2.889978 5.904854 4.609500 3.046018 16 O 5.980121 4.190184 7.444469 6.633306 4.736110 17 H 4.874341 1.799589 4.762198 2.433449 1.080847 18 H 4.047720 3.725860 5.940487 5.615043 4.022243 19 S 5.041581 3.523892 6.259505 5.409961 3.807745 11 12 13 14 15 11 C 0.000000 12 H 2.638937 0.000000 13 H 4.573754 2.492725 0.000000 14 H 1.080324 3.718731 5.561840 0.000000 15 O 3.499276 5.051709 6.074940 3.324281 0.000000 16 O 3.326380 4.883176 6.743653 3.177485 2.611771 17 H 4.022844 5.612440 5.933304 3.730355 3.537528 18 H 1.080354 2.442109 4.768746 1.796419 4.191920 19 S 3.031678 4.406838 5.856211 3.042510 1.409774 16 17 18 19 16 O 0.000000 17 H 5.559795 0.000000 18 H 3.331947 5.103001 0.000000 19 S 1.409949 4.557935 3.387913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6791911 0.5948147 0.5361351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6152332347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122847376229E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-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 -0.000079505 -0.000074443 -0.000014552 2 6 -0.000228142 -0.000048820 0.000088393 3 6 -0.000244500 0.000041296 0.000166711 4 6 -0.000147730 0.000058847 0.000149580 5 6 0.000011426 0.000024924 0.000014162 6 6 0.000040567 -0.000045727 -0.000073521 7 1 -0.000035442 0.000010598 0.000026853 8 1 -0.000003731 -0.000011205 -0.000004755 9 1 -0.000027016 -0.000009528 0.000011131 10 6 -0.000369435 0.000072105 0.000257805 11 6 -0.000203933 0.000125390 0.000269501 12 1 0.000008787 0.000007325 -0.000001309 13 1 0.000017575 -0.000001444 -0.000012177 14 1 -0.000027029 0.000012456 0.000028913 15 8 0.000705408 0.000109432 -0.000246807 16 8 -0.000144438 -0.000344250 -0.000129943 17 1 -0.000038013 0.000001812 0.000024937 18 1 -0.000011774 0.000013220 0.000024328 19 16 0.000776927 0.000058011 -0.000579253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776927 RMS 0.000198113 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 = 0.012318955 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.80990 # 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 -3.121906 0.224356 -0.613395 2 6 0 -2.365392 1.180836 -0.041687 3 6 0 -1.126710 0.867580 0.690719 4 6 0 -0.746995 -0.565493 0.803946 5 6 0 -1.621037 -1.546107 0.137134 6 6 0 -2.736502 -1.178720 -0.522644 7 1 0 0.541338 1.703421 1.746413 8 1 0 -4.035780 0.458507 -1.156270 9 1 0 -2.637797 2.235150 -0.102304 10 6 0 -0.384903 1.859576 1.211809 11 6 0 0.343000 -0.978867 1.473720 12 1 0 -1.324164 -2.591817 0.215683 13 1 0 -3.385944 -1.907039 -1.006627 14 1 0 1.002891 -0.319270 2.018288 15 8 0 1.829901 1.228560 -0.828263 16 8 0 3.224339 -0.891001 -0.204906 17 1 0 -0.643432 2.905100 1.121223 18 1 0 0.629892 -2.016590 1.562943 19 16 0 2.196082 -0.132250 -0.800184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468857 1.472712 0.000000 4 C 2.876268 2.526651 1.486842 0.000000 5 C 2.439352 2.832359 2.525212 1.473157 0.000000 6 C 1.457873 2.436503 2.872460 2.468609 1.347049 7 H 4.601704 3.452460 2.143713 2.774169 4.221975 8 H 1.088442 2.134070 3.470072 3.963222 3.394459 9 H 2.130461 1.090622 2.186897 3.498574 3.922886 10 C 3.673758 2.440139 1.343827 2.485643 3.779104 11 C 4.220115 3.781027 2.486464 1.344457 2.442472 12 H 3.442394 3.922155 3.497438 2.187502 1.089868 13 H 2.183391 3.392287 3.960256 3.470155 2.133860 14 H 4.922930 4.223641 2.776014 2.144144 3.453820 15 O 5.057171 4.268660 3.343525 3.538802 4.532079 16 O 6.456447 5.963577 4.777696 4.110381 4.901411 17 H 4.042044 2.700110 2.137845 3.486603 4.662336 18 H 4.882036 4.665843 3.487816 2.139527 2.705729 19 S 5.333203 4.806928 3.776691 3.379739 4.177075 6 7 8 9 10 6 C 0.000000 7 H 4.919309 0.000000 8 H 2.184060 5.561061 0.000000 9 H 3.441066 3.715831 2.494326 0.000000 10 C 4.215400 1.080791 4.571619 2.635049 0.000000 11 C 3.675425 2.703399 5.306280 4.658209 2.941972 12 H 2.129945 4.926692 4.305762 5.012619 4.657185 13 H 1.089249 6.003182 2.457740 4.305259 5.302367 14 H 4.601962 2.092421 6.005911 4.927128 2.706243 15 O 5.171116 2.918020 5.925098 4.636870 3.076594 16 O 5.976234 4.211551 7.445509 6.644396 4.753881 17 H 4.874508 1.799605 4.762439 2.433793 1.080816 18 H 4.047754 3.725585 5.940431 5.614992 4.022160 19 S 5.050002 3.548664 6.269920 5.427523 3.831053 11 12 13 14 15 11 C 0.000000 12 H 2.638883 0.000000 13 H 4.573691 2.492769 0.000000 14 H 1.080314 3.718742 5.561744 0.000000 15 O 3.518911 5.062926 6.088418 3.344036 0.000000 16 O 3.335809 4.874274 6.735795 3.194417 2.612580 17 H 4.022748 5.612441 5.933448 3.729835 3.567724 18 H 1.080341 2.442198 4.768818 1.796486 4.205816 19 S 3.053083 4.412889 5.861016 3.066344 1.409497 16 17 18 19 16 O 0.000000 17 H 5.579306 0.000000 18 H 3.335176 5.102891 0.000000 19 S 1.409742 4.580408 3.404124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6704775 0.5917267 0.5340596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2937548274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123783609951E-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 -0.000071990 -0.000069880 -0.000014322 2 6 -0.000210143 -0.000047466 0.000079231 3 6 -0.000226703 0.000036156 0.000153594 4 6 -0.000139530 0.000051572 0.000143614 5 6 0.000009021 0.000022259 0.000017091 6 6 0.000037985 -0.000043331 -0.000066166 7 1 -0.000032722 0.000009639 0.000024153 8 1 -0.000003119 -0.000010452 -0.000004503 9 1 -0.000024794 -0.000009095 0.000009891 10 6 -0.000339233 0.000064801 0.000232457 11 6 -0.000196959 0.000113717 0.000258749 12 1 0.000007949 0.000006855 -0.000000697 13 1 0.000016587 -0.000001107 -0.000010894 14 1 -0.000026310 0.000011002 0.000027854 15 8 0.000664467 0.000104929 -0.000216042 16 8 -0.000153582 -0.000314704 -0.000129203 17 1 -0.000034675 0.000001662 0.000022032 18 1 -0.000011689 0.000012040 0.000023523 19 16 0.000735440 0.000061401 -0.000550360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735440 RMS 0.000186186 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 = 0.013545503 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.07922 # 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 -3.124708 0.221710 -0.614124 2 6 0 -2.372602 1.179482 -0.038797 3 6 0 -1.134670 0.868748 0.696047 4 6 0 -0.751860 -0.563558 0.809131 5 6 0 -1.620822 -1.545580 0.137710 6 6 0 -2.735238 -1.180377 -0.525006 7 1 0 0.528682 1.707454 1.756613 8 1 0 -4.037984 0.454022 -1.158811 9 1 0 -2.648182 2.233033 -0.098083 10 6 0 -0.396646 1.862009 1.219975 11 6 0 0.336022 -0.975018 1.483320 12 1 0 -1.320969 -2.590522 0.215262 13 1 0 -3.380842 -1.909704 -1.012552 14 1 0 0.993115 -0.313977 2.029503 15 8 0 1.847316 1.231900 -0.833870 16 8 0 3.221783 -0.900702 -0.207440 17 1 0 -0.657785 2.906937 1.130386 18 1 0 0.625078 -2.012100 1.572858 19 16 0 2.205138 -0.130906 -0.807995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468898 1.472762 0.000000 4 C 2.876232 2.526653 1.486886 0.000000 5 C 2.439312 2.832365 2.525285 1.473183 0.000000 6 C 1.457901 2.436562 2.872577 2.468638 1.347030 7 H 4.601640 3.452492 2.143588 2.773987 4.221782 8 H 1.088450 2.134062 3.470119 3.963190 3.394414 9 H 2.130445 1.090610 2.186924 3.498571 3.922879 10 C 3.673802 2.440237 1.343781 2.485627 3.779096 11 C 4.219962 3.780919 2.486404 1.344365 2.442426 12 H 3.442383 3.922168 3.497486 2.187498 1.089876 13 H 2.183409 3.392317 3.960352 3.470185 2.133860 14 H 4.922620 4.223308 2.775682 2.143953 3.453750 15 O 5.078365 4.294484 3.371166 3.560735 4.548224 16 O 6.457797 5.970992 4.788102 4.115448 4.897531 17 H 4.042211 2.700313 2.137823 3.486601 4.662376 18 H 4.881977 4.665803 3.487807 2.139512 2.705801 19 S 5.345014 4.823327 3.796810 3.397958 4.187317 6 7 8 9 10 6 C 0.000000 7 H 4.919200 0.000000 8 H 2.184059 5.561045 0.000000 9 H 3.441106 3.715992 2.494308 0.000000 10 C 4.215457 1.080786 4.571695 2.635214 0.000000 11 C 3.675348 2.703232 5.306122 4.658100 2.941916 12 H 2.129944 4.926415 4.305750 5.012620 4.657129 13 H 1.089231 6.003039 2.457728 4.305266 5.302397 14 H 4.601823 2.091973 6.005590 4.926756 2.705861 15 O 5.187897 2.945429 5.945370 4.664027 3.106554 16 O 5.972031 4.232349 7.446112 6.654979 4.771070 17 H 4.874656 1.799617 4.762663 2.434125 1.080785 18 H 4.047780 3.725338 5.940363 5.614930 4.022085 19 S 5.058535 3.573135 6.280269 5.444896 3.854043 11 12 13 14 15 11 C 0.000000 12 H 2.638834 0.000000 13 H 4.573630 2.492813 0.000000 14 H 1.080306 3.718751 5.561649 0.000000 15 O 3.538908 5.074408 6.102068 3.364269 0.000000 16 O 3.345416 4.865261 6.727625 3.211716 2.613344 17 H 4.022659 5.612425 5.933570 3.729366 3.597163 18 H 1.080329 2.442281 4.768881 1.796551 4.220159 19 S 3.075100 4.419298 5.865930 3.090940 1.409236 16 17 18 19 16 O 0.000000 17 H 5.598119 0.000000 18 H 3.338793 5.102788 0.000000 19 S 1.409546 4.602406 3.421102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6618022 0.5886740 0.5319980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9758495287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000480 0.000095 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124660147905E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-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 -0.000065030 -0.000065639 -0.000014176 2 6 -0.000193463 -0.000046191 0.000070972 3 6 -0.000210103 0.000031153 0.000141232 4 6 -0.000132067 0.000044463 0.000138612 5 6 0.000006552 0.000019599 0.000019856 6 6 0.000035629 -0.000041216 -0.000059626 7 1 -0.000030068 0.000008757 0.000021592 8 1 -0.000002564 -0.000009745 -0.000004268 9 1 -0.000022743 -0.000008675 0.000008789 10 6 -0.000310402 0.000058151 0.000208359 11 6 -0.000191709 0.000102561 0.000249994 12 1 0.000007155 0.000006375 -0.000000138 13 1 0.000015694 -0.000000798 -0.000009755 14 1 -0.000025753 0.000009621 0.000026942 15 8 0.000626207 0.000100855 -0.000187564 16 8 -0.000162185 -0.000286895 -0.000129348 17 1 -0.000031499 0.000001572 0.000019293 18 1 -0.000011749 0.000010882 0.000022941 19 16 0.000698097 0.000065171 -0.000523706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698097 RMS 0.000175333 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 = 0.014914058 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 8.34853 # 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 -3.127425 0.219047 -0.614890 2 6 0 -2.379668 1.178078 -0.036022 3 6 0 -1.142521 0.869818 0.701274 4 6 0 -0.756808 -0.561739 0.814458 5 6 0 -1.620684 -1.545123 0.138428 6 6 0 -2.733986 -1.182054 -0.527289 7 1 0 0.516336 1.711362 1.766388 8 1 0 -4.040074 0.449551 -1.161406 9 1 0 -2.658342 2.230871 -0.094068 10 6 0 -0.408084 1.864335 1.227749 11 6 0 0.328791 -0.971353 1.493262 12 1 0 -1.317924 -2.589301 0.215062 13 1 0 -3.375770 -1.912357 -1.018366 14 1 0 0.982998 -0.308925 2.041211 15 8 0 1.864795 1.235387 -0.839055 16 8 0 3.218882 -0.910354 -0.210096 17 1 0 -0.671665 2.908683 1.138908 18 1 0 0.619906 -2.007813 1.583205 19 16 0 2.214245 -0.129389 -0.815977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346836 0.000000 3 C 2.468934 1.472808 0.000000 4 C 2.876193 2.526649 1.486923 0.000000 5 C 2.439273 2.832368 2.525346 1.473208 0.000000 6 C 1.457927 2.436618 2.872683 2.468665 1.347011 7 H 4.601574 3.452523 2.143472 2.773816 4.221587 8 H 1.088458 2.134054 3.470160 3.963153 3.394369 9 H 2.130430 1.090597 2.186949 3.498560 3.922871 10 C 3.673841 2.440330 1.343740 2.485609 3.779076 11 C 4.219809 3.780809 2.486346 1.344278 2.442384 12 H 3.442373 3.922179 3.497524 2.187494 1.089883 13 H 2.183426 3.392345 3.960437 3.470212 2.133861 14 H 4.922317 4.222985 2.775374 2.143774 3.453683 15 O 5.099555 4.320140 3.398559 3.582816 4.564567 16 O 6.458716 5.977927 4.798066 4.120358 4.893445 17 H 4.042364 2.700505 2.137802 3.486595 4.662401 18 H 4.881907 4.665752 3.487795 2.139496 2.705866 19 S 5.356797 4.839611 3.816850 3.416489 4.197841 6 7 8 9 10 6 C 0.000000 7 H 4.919086 0.000000 8 H 2.184057 5.561027 0.000000 9 H 3.441142 3.716150 2.494292 0.000000 10 C 4.215503 1.080780 4.571764 2.635376 0.000000 11 C 3.675272 2.703097 5.305960 4.657985 2.941872 12 H 2.129944 4.926136 4.305739 5.012618 4.657061 13 H 1.089213 6.002890 2.457716 4.305272 5.302414 14 H 4.601687 2.091617 6.005273 4.926392 2.705530 15 O 5.204807 2.972074 5.965645 4.690924 3.135798 16 O 5.967501 4.252485 7.446259 6.665022 4.787606 17 H 4.874783 1.799627 4.762872 2.434450 1.080754 18 H 4.047797 3.725123 5.940282 5.614855 4.022020 19 S 5.067192 3.597202 6.290548 5.462059 3.876643 11 12 13 14 15 11 C 0.000000 12 H 2.638791 0.000000 13 H 4.573569 2.492856 0.000000 14 H 1.080299 3.718760 5.561553 0.000000 15 O 3.559313 5.086168 6.115878 3.385026 0.000000 16 O 3.355260 4.856154 6.719133 3.229439 2.614067 17 H 4.022581 5.612394 5.933670 3.728950 3.625725 18 H 1.080318 2.442361 4.768932 1.796615 4.235025 19 S 3.097810 4.426107 5.870963 3.116365 1.408993 16 17 18 19 16 O 0.000000 17 H 5.616156 0.000000 18 H 3.342906 5.102694 0.000000 19 S 1.409359 4.623844 3.438963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6531594 0.5856584 0.5299525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6616031237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125482330546E-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=6.30D-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 -0.000058684 -0.000061746 -0.000014016 2 6 -0.000178051 -0.000044991 0.000063507 3 6 -0.000194678 0.000026315 0.000129672 4 6 -0.000125232 0.000037567 0.000134430 5 6 0.000004126 0.000016987 0.000022401 6 6 0.000033469 -0.000039357 -0.000053782 7 1 -0.000027505 0.000007955 0.000019192 8 1 -0.000002066 -0.000009088 -0.000004048 9 1 -0.000020850 -0.000008264 0.000007806 10 6 -0.000283041 0.000052140 0.000185560 11 6 -0.000187909 0.000092023 0.000242775 12 1 0.000006410 0.000005896 0.000000368 13 1 0.000014888 -0.000000515 -0.000008745 14 1 -0.000025339 0.000008317 0.000026148 15 8 0.000590755 0.000097157 -0.000161433 16 8 -0.000170222 -0.000260825 -0.000130296 17 1 -0.000028499 0.000001520 0.000016728 18 1 -0.000011927 0.000009760 0.000022534 19 16 0.000664355 0.000069148 -0.000498800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664355 RMS 0.000165488 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 = 0.016421550 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.61784 # 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 -3.130051 0.216369 -0.615691 2 6 0 -2.386576 1.176623 -0.033365 3 6 0 -1.150243 0.870783 0.706385 4 6 0 -0.761847 -0.560053 0.819936 5 6 0 -1.620634 -1.544744 0.139294 6 6 0 -2.732751 -1.183755 -0.529493 7 1 0 0.504365 1.715131 1.775665 8 1 0 -4.042047 0.445102 -1.164050 9 1 0 -2.668258 2.228665 -0.090256 10 6 0 -0.419168 1.866548 1.235080 11 6 0 0.321274 -0.967898 1.503586 12 1 0 -1.315043 -2.588166 0.215087 13 1 0 -3.370732 -1.914994 -1.024078 14 1 0 0.972509 -0.304141 2.053453 15 8 0 1.882321 1.239029 -0.843797 16 8 0 3.215628 -0.919942 -0.212892 17 1 0 -0.685004 2.910335 1.146726 18 1 0 0.614319 -2.003757 1.594049 19 16 0 2.223402 -0.127681 -0.824125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468964 1.472850 0.000000 4 C 2.876151 2.526640 1.486955 0.000000 5 C 2.439234 2.832370 2.525397 1.473230 0.000000 6 C 1.457952 2.436671 2.872778 2.468689 1.346995 7 H 4.601506 3.452553 2.143365 2.773657 4.221389 8 H 1.088464 2.134047 3.470197 3.963111 3.394325 9 H 2.130416 1.090584 2.186973 3.498542 3.922860 10 C 3.673872 2.440418 1.343703 2.485591 3.779045 11 C 4.219652 3.780693 2.486290 1.344198 2.442345 12 H 3.442363 3.922187 3.497551 2.187490 1.089890 13 H 2.183441 3.392371 3.960509 3.470236 2.133861 14 H 4.922018 4.222668 2.775088 2.143606 3.453620 15 O 5.120717 4.345592 3.425655 3.605042 4.581109 16 O 6.459186 5.984355 4.807556 4.125114 4.889155 17 H 4.042502 2.700688 2.137784 3.486587 4.662409 18 H 4.881826 4.665691 3.487780 2.139479 2.705924 19 S 5.368545 4.855760 3.836779 3.435345 4.208664 6 7 8 9 10 6 C 0.000000 7 H 4.918965 0.000000 8 H 2.184055 5.561005 0.000000 9 H 3.441177 3.716304 2.494279 0.000000 10 C 4.215535 1.080775 4.571826 2.635536 0.000000 11 C 3.675197 2.702998 5.305792 4.657859 2.941842 12 H 2.129946 4.925852 4.305728 5.012613 4.656979 13 H 1.089195 6.002729 2.457705 4.305277 5.302414 14 H 4.601553 2.091360 6.004954 4.926031 2.705252 15 O 5.221835 2.997836 5.985902 4.717518 3.164232 16 O 5.962637 4.271875 7.445932 6.674495 4.803425 17 H 4.874890 1.799632 4.763066 2.434768 1.080725 18 H 4.047804 3.724944 5.940184 5.614766 4.021967 19 S 5.075978 3.620767 6.300753 5.478984 3.898776 11 12 13 14 15 11 C 0.000000 12 H 2.638755 0.000000 13 H 4.573509 2.492900 0.000000 14 H 1.080294 3.718771 5.561456 0.000000 15 O 3.580168 5.098215 6.129840 3.406346 0.000000 16 O 3.365394 4.846970 6.710312 3.247632 2.614748 17 H 4.022516 5.612345 5.933745 3.728587 3.653301 18 H 1.080307 2.442439 4.768974 1.796677 4.250481 19 S 3.121264 4.433344 5.876122 3.142662 1.408766 16 17 18 19 16 O 0.000000 17 H 5.633340 0.000000 18 H 3.347611 5.102612 0.000000 19 S 1.409182 4.644634 3.457799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6445475 0.5826823 0.5279256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3511537595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126255271531E-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 -0.000052943 -0.000058214 -0.000013836 2 6 -0.000163887 -0.000043850 0.000056817 3 6 -0.000180355 0.000021705 0.000118875 4 6 -0.000118880 0.000030956 0.000130921 5 6 0.000001803 0.000014454 0.000024712 6 6 0.000031496 -0.000037746 -0.000048550 7 1 -0.000025058 0.000007223 0.000016958 8 1 -0.000001633 -0.000008484 -0.000003837 9 1 -0.000019118 -0.000007864 0.000006936 10 6 -0.000257260 0.000046726 0.000164152 11 6 -0.000185255 0.000082206 0.000236663 12 1 0.000005717 0.000005426 0.000000823 13 1 0.000014152 -0.000000266 -0.000007844 14 1 -0.000025046 0.000007092 0.000025407 15 8 0.000558168 0.000093653 -0.000137670 16 8 -0.000177720 -0.000236435 -0.000131941 17 1 -0.000025679 0.000001499 0.000014336 18 1 -0.000012197 0.000008694 0.000022248 19 16 0.000633697 0.000073226 -0.000475172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633697 RMS 0.000156576 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 = 0.018071352 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.88715 # 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 -3.132584 0.213677 -0.616523 2 6 0 -2.393313 1.175118 -0.030827 3 6 0 -1.157816 0.871636 0.711366 4 6 0 -0.766981 -0.558510 0.825570 5 6 0 -1.620677 -1.544454 0.140308 6 6 0 -2.731534 -1.185480 -0.531620 7 1 0 0.492824 1.718752 1.784386 8 1 0 -4.043904 0.440681 -1.166732 9 1 0 -2.677913 2.226417 -0.086645 10 6 0 -0.429853 1.868642 1.241929 11 6 0 0.313447 -0.964673 1.514316 12 1 0 -1.312339 -2.587129 0.215339 13 1 0 -3.365733 -1.917617 -1.029691 14 1 0 0.961625 -0.299646 2.066250 15 8 0 1.899878 1.242832 -0.848089 16 8 0 3.212013 -0.929455 -0.215848 17 1 0 -0.697745 2.911892 1.153791 18 1 0 0.608275 -1.999958 1.605435 19 16 0 2.232602 -0.125771 -0.832424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468989 1.472889 0.000000 4 C 2.876105 2.526625 1.486982 0.000000 5 C 2.439196 2.832370 2.525438 1.473250 0.000000 6 C 1.457974 2.436721 2.872861 2.468709 1.346979 7 H 4.601434 3.452582 2.143267 2.773511 4.221184 8 H 1.088470 2.134041 3.470227 3.963064 3.394281 9 H 2.130404 1.090570 2.186995 3.498517 3.922846 10 C 3.673895 2.440503 1.343669 2.485573 3.779001 11 C 4.219492 3.780571 2.486237 1.344122 2.442311 12 H 3.442354 3.922194 3.497568 2.187485 1.089897 13 H 2.183455 3.392394 3.960569 3.470256 2.133862 14 H 4.921719 4.222353 2.774823 2.143450 3.453561 15 O 5.141833 4.370811 3.452416 3.627410 4.597847 16 O 6.459194 5.990253 4.816540 4.129714 4.884666 17 H 4.042625 2.700862 2.137767 3.486576 4.662399 18 H 4.881731 4.665617 3.487763 2.139460 2.705976 19 S 5.380247 4.871751 3.856559 3.454520 4.219790 6 7 8 9 10 6 C 0.000000 7 H 4.918835 0.000000 8 H 2.184052 5.560977 0.000000 9 H 3.441209 3.716458 2.494268 0.000000 10 C 4.215551 1.080768 4.571880 2.635695 0.000000 11 C 3.675122 2.702940 5.305615 4.657722 2.941829 12 H 2.129949 4.925560 4.305718 5.012606 4.656883 13 H 1.089177 6.002555 2.457695 4.305281 5.302395 14 H 4.601419 2.091208 6.004630 4.925667 2.705030 15 O 5.238972 3.022619 6.006124 4.743776 3.191780 16 O 5.957433 4.290446 7.445118 6.683371 4.818469 17 H 4.874974 1.799635 4.763244 2.435082 1.080696 18 H 4.047802 3.724803 5.940067 5.614661 4.021929 19 S 5.084891 3.643733 6.310877 5.495647 3.920368 11 12 13 14 15 11 C 0.000000 12 H 2.638728 0.000000 13 H 4.573450 2.492945 0.000000 14 H 1.080290 3.718785 5.561359 0.000000 15 O 3.601499 5.110559 6.143946 3.428254 0.000000 16 O 3.375854 4.837723 6.701160 3.266324 2.615388 17 H 4.022467 5.612277 5.933794 3.728279 3.679800 18 H 1.080297 2.442518 4.769005 1.796739 4.266580 19 S 3.145490 4.441025 5.881410 3.169847 1.408554 16 17 18 19 16 O 0.000000 17 H 5.649607 0.000000 18 H 3.352983 5.102542 0.000000 19 S 1.409014 4.664695 3.477668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6359700 0.5797489 0.5259195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0446983310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126983747847E-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=1.87D-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 -0.000047796 -0.000055050 -0.000013601 2 6 -0.000150913 -0.000042761 0.000050831 3 6 -0.000167074 0.000017378 0.000108846 4 6 -0.000112882 0.000024712 0.000127919 5 6 -0.000000370 0.000012030 0.000026771 6 6 0.000029693 -0.000036360 -0.000043828 7 1 -0.000022742 0.000006561 0.000014897 8 1 -0.000001261 -0.000007933 -0.000003634 9 1 -0.000017536 -0.000007476 0.000006164 10 6 -0.000233148 0.000041857 0.000144181 11 6 -0.000183423 0.000073187 0.000231201 12 1 0.000005084 0.000004968 0.000001225 13 1 0.000013480 -0.000000051 -0.000007036 14 1 -0.000024840 0.000005953 0.000024690 15 8 0.000528421 0.000090261 -0.000116255 16 8 -0.000184624 -0.000213693 -0.000134152 17 1 -0.000023050 0.000001484 0.000012124 18 1 -0.000012520 0.000007703 0.000022027 19 16 0.000605500 0.000077230 -0.000452370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605500 RMS 0.000148493 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 = 0.019845904 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.15646 # 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 -3.135021 0.210972 -0.617381 2 6 0 -2.399870 1.173561 -0.028407 3 6 0 -1.165224 0.872375 0.716203 4 6 0 -0.772208 -0.557120 0.831358 5 6 0 -1.620817 -1.544257 0.141471 6 6 0 -2.730338 -1.187233 -0.533668 7 1 0 0.481758 1.722219 1.792501 8 1 0 -4.045647 0.436289 -1.169440 9 1 0 -2.687296 2.224129 -0.083233 10 6 0 -0.440103 1.870612 1.248261 11 6 0 0.305298 -0.961689 1.525462 12 1 0 -1.309818 -2.586198 0.215816 13 1 0 -3.360778 -1.920223 -1.035203 14 1 0 0.950337 -0.295453 2.079603 15 8 0 1.917457 1.246798 -0.851927 16 8 0 3.208031 -0.938883 -0.218981 17 1 0 -0.709839 2.913353 1.160066 18 1 0 0.601745 -1.996431 1.617382 19 16 0 2.241833 -0.123648 -0.840853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469008 1.472925 0.000000 4 C 2.876055 2.526605 1.487004 0.000000 5 C 2.439159 2.832369 2.525469 1.473269 0.000000 6 C 1.457996 2.436769 2.872934 2.468727 1.346965 7 H 4.601357 3.452610 2.143176 2.773376 4.220970 8 H 1.088475 2.134035 3.470253 3.963011 3.394238 9 H 2.130393 1.090557 2.187016 3.498483 3.922831 10 C 3.673909 2.440584 1.343638 2.485556 3.778942 11 C 4.219324 3.780441 2.486187 1.344052 2.442281 12 H 3.442345 3.922199 3.497574 2.187481 1.089903 13 H 2.183468 3.392415 3.960617 3.470273 2.133864 14 H 4.921416 4.222037 2.774578 2.143304 3.453506 15 O 5.162894 4.395778 3.478813 3.649914 4.614782 16 O 6.458730 5.995606 4.824996 4.134158 4.879978 17 H 4.042733 2.701028 2.137751 3.486564 4.662372 18 H 4.881620 4.665530 3.487744 2.139439 2.706023 19 S 5.391889 4.887559 3.876148 3.473994 4.231213 6 7 8 9 10 6 C 0.000000 7 H 4.918693 0.000000 8 H 2.184048 5.560945 0.000000 9 H 3.441241 3.716611 2.494260 0.000000 10 C 4.215551 1.080762 4.571926 2.635854 0.000000 11 C 3.675047 2.702926 5.305427 4.657569 2.941835 12 H 2.129955 4.925255 4.305708 5.012597 4.656770 13 H 1.089159 6.002365 2.457686 4.305286 5.302357 14 H 4.601286 2.091170 6.004297 4.925295 2.704864 15 O 5.256215 3.046351 6.026305 4.769676 3.218388 16 O 5.951885 4.308142 7.443811 6.691633 4.832695 17 H 4.875035 1.799633 4.763409 2.435397 1.080668 18 H 4.047790 3.724704 5.939930 5.614536 4.021906 19 S 5.093924 3.666012 6.320911 5.512020 3.941352 11 12 13 14 15 11 C 0.000000 12 H 2.638712 0.000000 13 H 4.573391 2.492991 0.000000 14 H 1.080287 3.718806 5.561260 0.000000 15 O 3.623320 5.123206 6.158196 3.450757 0.000000 16 O 3.386660 4.828422 6.691674 3.285525 2.615990 17 H 4.022433 5.612188 5.933814 3.728025 3.705159 18 H 1.080288 2.442599 4.769026 1.796801 4.283354 19 S 3.170477 4.449149 5.886825 3.197896 1.408356 16 17 18 19 16 O 0.000000 17 H 5.664909 0.000000 18 H 3.359072 5.102487 0.000000 19 S 1.408854 4.683954 3.498589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274349 0.5768612 0.5239368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7424747412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127672071670E-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 -0.000043216 -0.000052230 -0.000013297 2 6 -0.000139052 -0.000041716 0.000045479 3 6 -0.000154754 0.000013385 0.000099569 4 6 -0.000107113 0.000018909 0.000125243 5 6 -0.000002338 0.000009737 0.000028573 6 6 0.000028045 -0.000035182 -0.000039528 7 1 -0.000020570 0.000005962 0.000013002 8 1 -0.000000949 -0.000007435 -0.000003435 9 1 -0.000016096 -0.000007105 0.000005482 10 6 -0.000210770 0.000037479 0.000125665 11 6 -0.000182052 0.000065030 0.000225953 12 1 0.000004508 0.000004532 0.000001576 13 1 0.000012861 0.000000129 -0.000006307 14 1 -0.000024684 0.000004908 0.000023955 15 8 0.000501424 0.000086871 -0.000097120 16 8 -0.000190879 -0.000192555 -0.000136798 17 1 -0.000020618 0.000001457 0.000010095 18 1 -0.000012863 0.000006806 0.000021818 19 16 0.000579117 0.000081019 -0.000429925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579117 RMS 0.000141120 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 = 0.021730173 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.42576 # 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 -3.137363 0.208252 -0.618259 2 6 0 -2.406242 1.171951 -0.026106 3 6 0 -1.172452 0.872998 0.720884 4 6 0 -0.777524 -0.555887 0.837291 5 6 0 -1.621055 -1.544160 0.142780 6 6 0 -2.729165 -1.189016 -0.535634 7 1 0 0.471200 1.725528 1.799978 8 1 0 -4.047282 0.431927 -1.172158 9 1 0 -2.696400 2.221802 -0.080016 10 6 0 -0.449891 1.872460 1.254055 11 6 0 0.296828 -0.958951 1.537010 12 1 0 -1.307482 -2.585379 0.216515 13 1 0 -3.355870 -1.922818 -1.040611 14 1 0 0.938651 -0.291564 2.093492 15 8 0 1.935059 1.250930 -0.855317 16 8 0 3.203681 -0.948218 -0.222310 17 1 0 -0.721257 2.914721 1.165531 18 1 0 0.594724 -1.993183 1.629890 19 16 0 2.251078 -0.121311 -0.849379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469022 1.472958 0.000000 4 C 2.876000 2.526579 1.487022 0.000000 5 C 2.439123 2.832367 2.525491 1.473286 0.000000 6 C 1.458016 2.436815 2.872995 2.468740 1.346953 7 H 4.601274 3.452637 2.143092 2.773254 4.220746 8 H 1.088479 2.134030 3.470274 3.962951 3.394195 9 H 2.130385 1.090543 2.187036 3.498441 3.922814 10 C 3.673915 2.440662 1.343610 2.485539 3.778868 11 C 4.219148 3.780300 2.486138 1.343986 2.442257 12 H 3.442337 3.922203 3.497570 2.187477 1.089909 13 H 2.183480 3.392435 3.960653 3.470286 2.133865 14 H 4.921108 4.221716 2.774349 2.143167 3.453457 15 O 5.183902 4.420489 3.504835 3.672550 4.631919 16 O 6.457789 6.000404 4.832906 4.138438 4.875091 17 H 4.042827 2.701189 2.137737 3.486550 4.662325 18 H 4.881492 4.665426 3.487722 2.139416 2.706066 19 S 5.403455 4.903156 3.895502 3.493729 4.242911 6 7 8 9 10 6 C 0.000000 7 H 4.918535 0.000000 8 H 2.184045 5.560906 0.000000 9 H 3.441271 3.716766 2.494256 0.000000 10 C 4.215532 1.080755 4.571965 2.636016 0.000000 11 C 3.674971 2.702959 5.305226 4.657400 2.941860 12 H 2.129963 4.924935 4.305700 5.012585 4.656638 13 H 1.089140 6.002153 2.457678 4.305290 5.302295 14 H 4.601152 2.091249 6.003952 4.924910 2.704756 15 O 5.273568 3.068993 6.046450 4.795216 3.244031 16 O 5.945991 4.324929 7.442007 6.699270 4.846077 17 H 4.875071 1.799627 4.763560 2.435715 1.080641 18 H 4.047767 3.724648 5.939769 5.614390 4.021899 19 S 5.103063 3.687529 6.330845 5.528077 3.961665 11 12 13 14 15 11 C 0.000000 12 H 2.638709 0.000000 13 H 4.573332 2.493040 0.000000 14 H 1.080285 3.718836 5.561160 0.000000 15 O 3.645629 5.136163 6.172596 3.473844 0.000000 16 O 3.397811 4.819072 6.681853 3.305222 2.616553 17 H 4.022417 5.612076 5.933805 3.727825 3.729349 18 H 1.080280 2.442686 4.769038 1.796864 4.300817 19 S 3.196183 4.457702 5.892356 3.226754 1.408173 16 17 18 19 16 O 0.000000 17 H 5.679220 0.000000 18 H 3.365895 5.102447 0.000000 19 S 1.408702 4.702354 3.520538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6189546 0.5740226 0.5219792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4447410530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128323970661E-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 -0.000039162 -0.000049740 -0.000012910 2 6 -0.000128235 -0.000040708 0.000040694 3 6 -0.000143295 0.000009781 0.000090995 4 6 -0.000101471 0.000013619 0.000122702 5 6 -0.000004062 0.000007599 0.000030107 6 6 0.000026527 -0.000034190 -0.000035561 7 1 -0.000018555 0.000005424 0.000011272 8 1 -0.000000695 -0.000006991 -0.000003237 9 1 -0.000014790 -0.000006752 0.000004880 10 6 -0.000190155 0.000033535 0.000108604 11 6 -0.000180758 0.000057779 0.000220502 12 1 0.000003991 0.000004120 0.000001881 13 1 0.000012282 0.000000273 -0.000005638 14 1 -0.000024534 0.000003963 0.000023163 15 8 0.000477038 0.000083347 -0.000080125 16 8 -0.000196434 -0.000172927 -0.000139760 17 1 -0.000018385 0.000001402 0.000008247 18 1 -0.000013188 0.000006017 0.000021573 19 16 0.000553880 0.000084450 -0.000407389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553880 RMS 0.000134318 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 = 0.023711555 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.69506 # 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 -3.139616 0.205514 -0.619149 2 6 0 -2.412430 1.170290 -0.023921 3 6 0 -1.179493 0.873508 0.725400 4 6 0 -0.782920 -0.554810 0.843355 5 6 0 -1.621386 -1.544164 0.144233 6 6 0 -2.728016 -1.190834 -0.537514 7 1 0 0.461168 1.728683 1.806798 8 1 0 -4.048819 0.427588 -1.174873 9 1 0 -2.705227 2.219436 -0.076987 10 6 0 -0.459207 1.874186 1.259299 11 6 0 0.288051 -0.956455 1.548931 12 1 0 -1.305325 -2.584675 0.217431 13 1 0 -3.351015 -1.925407 -1.045905 14 1 0 0.926586 -0.287972 2.107872 15 8 0 1.952696 1.255229 -0.858272 16 8 0 3.198958 -0.957460 -0.225853 17 1 0 -0.731989 2.916000 1.170181 18 1 0 0.587223 -1.990210 1.642932 19 16 0 2.260313 -0.118760 -0.857965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469030 1.472989 0.000000 4 C 2.875939 2.526548 1.487036 0.000000 5 C 2.439087 2.832364 2.525502 1.473301 0.000000 6 C 1.458036 2.436859 2.873044 2.468749 1.346941 7 H 4.601185 3.452665 2.143015 2.773142 4.220507 8 H 1.088483 2.134025 3.470290 3.962883 3.394153 9 H 2.130378 1.090529 2.187056 3.498390 3.922796 10 C 3.673911 2.440738 1.343583 2.485523 3.778776 11 C 4.218963 3.780147 2.486092 1.343925 2.442239 12 H 3.442331 3.922205 3.497555 2.187473 1.089915 13 H 2.183492 3.392452 3.960676 3.470295 2.133867 14 H 4.920790 4.221386 2.774136 2.143039 3.453413 15 O 5.204874 4.444961 3.530486 3.695318 4.649266 16 O 6.456370 6.004646 4.840264 4.142546 4.870000 17 H 4.042907 2.701345 2.137724 3.486536 4.662259 18 H 4.881346 4.665306 3.487697 2.139389 2.706106 19 S 5.414925 4.918517 3.914576 3.513673 4.254852 6 7 8 9 10 6 C 0.000000 7 H 4.918361 0.000000 8 H 2.184041 5.560862 0.000000 9 H 3.441300 3.716926 2.494255 0.000000 10 C 4.215493 1.080747 4.571996 2.636184 0.000000 11 C 3.674894 2.703041 5.305009 4.657210 2.941906 12 H 2.129973 4.924596 4.305693 5.012573 4.656484 13 H 1.089122 6.001918 2.457671 4.305295 5.302209 14 H 4.601016 2.091449 6.003590 4.924507 2.704704 15 O 5.291046 3.090536 6.066580 4.820410 3.268714 16 O 5.939749 4.340799 7.439709 6.706283 4.858608 17 H 4.875083 1.799618 4.763699 2.436041 1.080615 18 H 4.047735 3.724635 5.939583 5.614220 4.021908 19 S 5.112285 3.708225 6.340668 5.543796 3.981260 11 12 13 14 15 11 C 0.000000 12 H 2.638720 0.000000 13 H 4.573275 2.493090 0.000000 14 H 1.080283 3.718876 5.561059 0.000000 15 O 3.668407 5.149436 6.187163 3.497482 0.000000 16 O 3.409287 4.809667 6.671698 3.325382 2.617081 17 H 4.022418 5.611940 5.933764 3.727677 3.752375 18 H 1.080273 2.442781 4.769042 1.796928 4.318959 19 S 3.222530 4.466653 5.897990 3.256325 1.408003 16 17 18 19 16 O 0.000000 17 H 5.692535 0.000000 18 H 3.373439 5.102422 0.000000 19 S 1.408559 4.719853 3.543450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105455 0.5712363 0.5200481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1517547698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128942503118E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.16D-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 -0.000035601 -0.000047564 -0.000012414 2 6 -0.000118364 -0.000039720 0.000036396 3 6 -0.000132610 0.000006602 0.000083062 4 6 -0.000095864 0.000008909 0.000120102 5 6 -0.000005520 0.000005630 0.000031358 6 6 0.000025119 -0.000033355 -0.000031840 7 1 -0.000016701 0.000004938 0.000009694 8 1 -0.000000491 -0.000006598 -0.000003037 9 1 -0.000013602 -0.000006421 0.000004340 10 6 -0.000171301 0.000029985 0.000092975 11 6 -0.000179162 0.000051447 0.000214486 12 1 0.000003532 0.000003737 0.000002140 13 1 0.000011732 0.000000378 -0.000005016 14 1 -0.000024348 0.000003124 0.000022289 15 8 0.000455059 0.000079583 -0.000065088 16 8 -0.000201234 -0.000154715 -0.000142918 17 1 -0.000016350 0.000001310 0.000006580 18 1 -0.000013455 0.000005347 0.000021248 19 16 0.000529161 0.000087384 -0.000384359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529161 RMS 0.000127946 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 = 0.025780904 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.96437 # 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 -3.141785 0.202754 -0.620043 2 6 0 -2.418438 1.168576 -0.021851 3 6 0 -1.186343 0.873908 0.729744 4 6 0 -0.788383 -0.553883 0.849530 5 6 0 -1.621803 -1.544269 0.145823 6 6 0 -2.726893 -1.192692 -0.539301 7 1 0 0.451663 1.731693 1.812957 8 1 0 -4.050269 0.423263 -1.177568 9 1 0 -2.713788 2.217029 -0.074142 10 6 0 -0.468050 1.875798 1.263994 11 6 0 0.278997 -0.954184 1.561178 12 1 0 -1.303336 -2.584085 0.218557 13 1 0 -3.346216 -1.927999 -1.051071 14 1 0 0.914177 -0.284655 2.122680 15 8 0 1.970393 1.259692 -0.860807 16 8 0 3.193863 -0.966613 -0.229631 17 1 0 -0.742044 2.917195 1.174029 18 1 0 0.579274 -1.987496 1.656458 19 16 0 2.269511 -0.115999 -0.866568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469033 1.473018 0.000000 4 C 2.875873 2.526510 1.487047 0.000000 5 C 2.439053 2.832361 2.525504 1.473316 0.000000 6 C 1.458055 2.436901 2.873083 2.468755 1.346931 7 H 4.601088 3.452694 2.142944 2.773042 4.220252 8 H 1.088486 2.134021 3.470301 3.962808 3.394111 9 H 2.130374 1.090514 2.187074 3.498330 3.922777 10 C 3.673898 2.440814 1.343559 2.485507 3.778665 11 C 4.218765 3.779980 2.486047 1.343869 2.442227 12 H 3.442327 3.922208 3.497530 2.187470 1.089921 13 H 2.183503 3.392468 3.960686 3.470301 2.133870 14 H 4.920460 4.221045 2.773937 2.142920 3.453374 15 O 5.225844 4.469227 3.555793 3.718219 4.666838 16 O 6.454477 6.008338 4.847074 4.146470 4.864699 17 H 4.042974 2.701498 2.137712 3.486522 4.662172 18 H 4.881181 4.665167 3.487669 2.139360 2.706143 19 S 5.426279 4.933614 3.933327 3.533759 4.266992 6 7 8 9 10 6 C 0.000000 7 H 4.918166 0.000000 8 H 2.184038 5.560811 0.000000 9 H 3.441329 3.717092 2.494259 0.000000 10 C 4.215433 1.080740 4.572021 2.636358 0.000000 11 C 3.674816 2.703173 5.304775 4.656998 2.941972 12 H 2.129985 4.924233 4.305688 5.012559 4.656307 13 H 1.089103 6.001657 2.457667 4.305301 5.302097 14 H 4.600877 2.091772 6.003209 4.924082 2.704709 15 O 5.308677 3.111003 6.086734 4.845296 3.292472 16 O 5.933157 4.355765 7.436920 6.712682 4.870300 17 H 4.875069 1.799606 4.763828 2.436378 1.080590 18 H 4.047692 3.724667 5.939371 5.614024 4.021934 19 S 5.121565 3.728055 6.350366 5.559158 4.000099 11 12 13 14 15 11 C 0.000000 12 H 2.638747 0.000000 13 H 4.573219 2.493143 0.000000 14 H 1.080282 3.718928 5.560955 0.000000 15 O 3.691623 5.163037 6.201928 3.521618 0.000000 16 O 3.421052 4.800196 6.661205 3.345953 2.617575 17 H 4.022436 5.611779 5.933691 3.727580 3.774280 18 H 1.080267 2.442888 4.769038 1.796995 4.337749 19 S 3.249408 4.475956 5.903709 3.286484 1.407847 16 17 18 19 16 O 0.000000 17 H 5.704875 0.000000 18 H 3.381657 5.102413 0.000000 19 S 1.408424 4.736430 3.567220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6022266 0.5685053 0.5181444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8637555100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129530028735E-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 -0.000032486 -0.000045670 -0.000011805 2 6 -0.000109352 -0.000038749 0.000032516 3 6 -0.000122608 0.000003878 0.000075700 4 6 -0.000090232 0.000004824 0.000117248 5 6 -0.000006684 0.000003840 0.000032324 6 6 0.000023786 -0.000032652 -0.000028294 7 1 -0.000015010 0.000004504 0.000008261 8 1 -0.000000333 -0.000006256 -0.000002831 9 1 -0.000012524 -0.000006112 0.000003855 10 6 -0.000154161 0.000026791 0.000078724 11 6 -0.000176914 0.000046026 0.000207622 12 1 0.000003129 0.000003387 0.000002359 13 1 0.000011199 0.000000447 -0.000004426 14 1 -0.000024084 0.000002393 0.000021312 15 8 0.000435257 0.000075430 -0.000051782 16 8 -0.000205253 -0.000137776 -0.000146181 17 1 -0.000014513 0.000001177 0.000005092 18 1 -0.000013634 0.000004798 0.000020811 19 16 0.000504418 0.000089720 -0.000360503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504418 RMS 0.000121874 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 = 0.027945718 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.23367 # 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 -3.143880 0.199961 -0.620931 2 6 0 -2.424276 1.166807 -0.019893 3 6 0 -1.193005 0.874206 0.733908 4 6 0 -0.793896 -0.553096 0.855792 5 6 0 -1.622298 -1.544476 0.147545 6 6 0 -2.725796 -1.194598 -0.540988 7 1 0 0.442674 1.734572 1.818463 8 1 0 -4.051650 0.418936 -1.180227 9 1 0 -2.722099 2.214580 -0.071479 10 6 0 -0.476435 1.877304 1.268147 11 6 0 0.269703 -0.952117 1.573692 12 1 0 -1.301499 -2.583608 0.219888 13 1 0 -3.341478 -1.930608 -1.056090 14 1 0 0.901472 -0.281582 2.137834 15 8 0 1.988190 1.264321 -0.862936 16 8 0 3.188391 -0.975690 -0.233664 17 1 0 -0.751450 2.918314 1.177100 18 1 0 0.570926 -1.985016 1.670404 19 16 0 2.278643 -0.113038 -0.875140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469030 1.473044 0.000000 4 C 2.875800 2.526465 1.487056 0.000000 5 C 2.439021 2.832358 2.525498 1.473329 0.000000 6 C 1.458074 2.436942 2.873110 2.468756 1.346922 7 H 4.600982 3.452725 2.142879 2.772952 4.219980 8 H 1.088489 2.134017 3.470307 3.962723 3.394070 9 H 2.130372 1.090499 2.187093 3.498260 3.922758 10 C 3.673875 2.440889 1.343536 2.485491 3.778535 11 C 4.218554 3.779798 2.486003 1.343816 2.442223 12 H 3.442324 3.922210 3.497494 2.187467 1.089927 13 H 2.183514 3.392483 3.960683 3.470303 2.133873 14 H 4.920115 4.220689 2.773750 2.142808 3.453342 15 O 5.246863 4.493338 3.580797 3.741261 4.684660 16 O 6.452115 6.011491 4.853344 4.150194 4.859174 17 H 4.043029 2.701651 2.137701 3.486507 4.662065 18 H 4.880995 4.665010 3.487639 2.139328 2.706180 19 S 5.437494 4.948424 3.951712 3.553910 4.279281 6 7 8 9 10 6 C 0.000000 7 H 4.917951 0.000000 8 H 2.184034 5.560754 0.000000 9 H 3.441358 3.717267 2.494267 0.000000 10 C 4.215350 1.080732 4.572038 2.636542 0.000000 11 C 3.674735 2.703355 5.304521 4.656762 2.942058 12 H 2.130001 4.923845 4.305685 5.012545 4.656105 13 H 1.089085 6.001366 2.457664 4.305308 5.301957 14 H 4.600734 2.092216 6.002805 4.923632 2.704769 15 O 5.326499 3.130440 6.106965 4.869930 3.315365 16 O 5.926211 4.369863 7.433650 6.718483 4.881185 17 H 4.875029 1.799590 4.763948 2.436729 1.080566 18 H 4.047640 3.724741 5.939132 5.613801 4.021976 19 S 5.130871 3.746991 6.359928 5.574145 4.018159 11 12 13 14 15 11 C 0.000000 12 H 2.638792 0.000000 13 H 4.573163 2.493199 0.000000 14 H 1.080280 3.718994 5.560851 0.000000 15 O 3.715233 5.176980 6.216932 3.546180 0.000000 16 O 3.433051 4.790639 6.650371 3.366867 2.618036 17 H 4.022471 5.611591 5.933585 3.727532 3.795138 18 H 1.080263 2.443007 4.769028 1.797064 4.357136 19 S 3.276687 4.485557 5.909489 3.317080 1.407703 16 17 18 19 16 O 0.000000 17 H 5.716281 0.000000 18 H 3.390477 5.102418 0.000000 19 S 1.408297 4.752078 3.591711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5940194 0.5658323 0.5162679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5809595992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130088245782E-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=1.79D-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 -0.000029782 -0.000044031 -0.000011067 2 6 -0.000101105 -0.000037781 0.000028978 3 6 -0.000113213 0.000001615 0.000068827 4 6 -0.000084536 0.000001398 0.000113981 5 6 -0.000007544 0.000002234 0.000032998 6 6 0.000022500 -0.000032058 -0.000024868 7 1 -0.000013481 0.000004118 0.000006960 8 1 -0.000000218 -0.000005959 -0.000002615 9 1 -0.000011543 -0.000005828 0.000003413 10 6 -0.000138668 0.000023931 0.000065788 11 6 -0.000173723 0.000041482 0.000199717 12 1 0.000002777 0.000003070 0.000002539 13 1 0.000010671 0.000000478 -0.000003857 14 1 -0.000023706 0.000001775 0.000020224 15 8 0.000417376 0.000070753 -0.000039957 16 8 -0.000208468 -0.000121969 -0.000149457 17 1 -0.000012865 0.000001008 0.000003773 18 1 -0.000013694 0.000004366 0.000020240 19 16 0.000479224 0.000091396 -0.000335619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479224 RMS 0.000115991 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 = 0.030220597 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.50298 # 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 -3.145912 0.197125 -0.621804 2 6 0 -2.429958 1.164980 -0.018046 3 6 0 -1.199483 0.874412 0.737888 4 6 0 -0.799441 -0.552434 0.862110 5 6 0 -1.622858 -1.544780 0.149392 6 6 0 -2.724727 -1.196560 -0.542565 7 1 0 0.434179 1.737337 1.823331 8 1 0 -4.052979 0.414587 -1.182834 9 1 0 -2.730181 2.212084 -0.068993 10 6 0 -0.484385 1.878718 1.271773 11 6 0 0.260217 -0.950223 1.586403 12 1 0 -1.299794 -2.583238 0.221418 13 1 0 -3.336805 -1.933251 -1.060940 14 1 0 0.888527 -0.278713 2.153240 15 8 0 2.006139 1.269113 -0.864672 16 8 0 3.182539 -0.984708 -0.237977 17 1 0 -0.760248 2.919365 1.179429 18 1 0 0.562241 -1.982736 1.684689 19 16 0 2.287675 -0.109886 -0.883632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469021 1.473069 0.000000 4 C 2.875720 2.526415 1.487063 0.000000 5 C 2.438989 2.832356 2.525482 1.473340 0.000000 6 C 1.458092 2.436982 2.873125 2.468752 1.346913 7 H 4.600868 3.452758 2.142820 2.772871 4.219687 8 H 1.088492 2.134014 3.470309 3.962630 3.394029 9 H 2.130373 1.090484 2.187112 3.498181 3.922738 10 C 3.673842 2.440965 1.343514 2.485475 3.778385 11 C 4.218329 3.779601 2.485960 1.343767 2.442226 12 H 3.442324 3.922213 3.497449 2.187465 1.089933 13 H 2.183525 3.392497 3.960668 3.470301 2.133876 14 H 4.919755 4.220317 2.773573 2.142703 3.453315 15 O 5.267996 4.517363 3.605551 3.764451 4.702758 16 O 6.449290 6.014120 4.859090 4.153699 4.853409 17 H 4.043072 2.701804 2.137691 3.486491 4.661937 18 H 4.880789 4.664834 3.487607 2.139293 2.706215 19 S 5.448549 4.962921 3.969691 3.574039 4.291658 6 7 8 9 10 6 C 0.000000 7 H 4.917713 0.000000 8 H 2.184032 5.560690 0.000000 9 H 3.441388 3.717452 2.494279 0.000000 10 C 4.215245 1.080724 4.572049 2.636738 0.000000 11 C 3.674653 2.703586 5.304247 4.656501 2.942164 12 H 2.130019 4.923429 4.305683 5.012530 4.655877 13 H 1.089066 6.001046 2.457663 4.305316 5.301788 14 H 4.600588 2.092781 6.002378 4.923153 2.704881 15 O 5.344566 3.148913 6.127345 4.894387 3.337473 16 O 5.918905 4.383150 7.429906 6.723710 4.891307 17 H 4.874964 1.799571 4.764061 2.437097 1.080543 18 H 4.047578 3.724858 5.938864 5.613551 4.022033 19 S 5.140171 3.765014 6.369340 5.588744 4.035422 11 12 13 14 15 11 C 0.000000 12 H 2.638855 0.000000 13 H 4.573110 2.493259 0.000000 14 H 1.080279 3.719075 5.560744 0.000000 15 O 3.739179 5.191280 6.232231 3.571081 0.000000 16 O 3.445216 4.780967 6.639190 3.388044 2.618467 17 H 4.022523 5.611376 5.933446 3.727529 3.815046 18 H 1.080260 2.443141 4.769013 1.797136 4.377054 19 S 3.304213 4.495391 5.915308 3.347942 1.407573 16 17 18 19 16 O 0.000000 17 H 5.726813 0.000000 18 H 3.399803 5.102437 0.000000 19 S 1.408178 4.766804 3.616761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5859467 0.5632198 0.5144182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3035664122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000437 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618290320E-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=6.58D-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=1.92D-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 -0.000027450 -0.000042615 -0.000010201 2 6 -0.000093543 -0.000036805 0.000025725 3 6 -0.000104357 -0.000000186 0.000062362 4 6 -0.000078763 -0.000001362 0.000110183 5 6 -0.000008095 0.000000814 0.000033373 6 6 0.000021227 -0.000031552 -0.000021509 7 1 -0.000012105 0.000003778 0.000005780 8 1 -0.000000140 -0.000005704 -0.000002390 9 1 -0.000010645 -0.000005566 0.000003006 10 6 -0.000124729 0.000021390 0.000054096 11 6 -0.000169384 0.000037759 0.000190687 12 1 0.000002477 0.000002789 0.000002681 13 1 0.000010139 0.000000472 -0.000003304 14 1 -0.000023187 0.000001269 0.000019026 15 8 0.000401151 0.000065383 -0.000029353 16 8 -0.000210888 -0.000107129 -0.000152673 17 1 -0.000011402 0.000000811 0.000002620 18 1 -0.000013616 0.000004044 0.000019526 19 16 0.000453311 0.000092410 -0.000309634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453311 RMS 0.000110218 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 = 0.032639228 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.77229 # 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 -3.147897 0.194233 -0.622650 2 6 0 -2.435499 1.163093 -0.016309 3 6 0 -1.205786 0.874535 0.741676 4 6 0 -0.804996 -0.551881 0.868455 5 6 0 -1.623469 -1.545178 0.151359 6 6 0 -2.723688 -1.198588 -0.544019 7 1 0 0.426148 1.740013 1.827580 8 1 0 -4.054279 0.410194 -1.185369 9 1 0 -2.738060 2.209535 -0.066686 10 6 0 -0.491930 1.880054 1.274889 11 6 0 0.250596 -0.948466 1.599232 12 1 0 -1.298195 -2.582970 0.223139 13 1 0 -3.332203 -1.935946 -1.065592 14 1 0 0.875409 -0.276002 2.168795 15 8 0 2.024299 1.274068 -0.866020 16 8 0 3.176299 -0.993689 -0.242595 17 1 0 -0.768492 2.920359 1.181056 18 1 0 0.553295 -1.980616 1.699224 19 16 0 2.296572 -0.106555 -0.891996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469007 1.473093 0.000000 4 C 2.875634 2.526358 1.487067 0.000000 5 C 2.438959 2.832355 2.525459 1.473351 0.000000 6 C 1.458111 2.437021 2.873130 2.468743 1.346906 7 H 4.600746 3.452794 2.142767 2.772799 4.219375 8 H 1.088494 2.134012 3.470307 3.962528 3.393988 9 H 2.130377 1.090468 2.187130 3.498092 3.922719 10 C 3.673800 2.441042 1.343493 2.485459 3.778215 11 C 4.218090 3.779387 2.485917 1.343722 2.442237 12 H 3.442326 3.922216 3.497393 2.187464 1.089939 13 H 2.183536 3.392509 3.960640 3.470296 2.133880 14 H 4.919378 4.219928 2.773405 2.142604 3.453295 15 O 5.289319 4.541380 3.630119 3.787797 4.721167 16 O 6.446011 6.016245 4.864332 4.156963 4.847382 17 H 4.043104 2.701959 2.137681 3.486475 4.661790 18 H 4.880563 4.664639 3.487571 2.139256 2.706251 19 S 5.459420 4.977080 3.987221 3.594054 4.304061 6 7 8 9 10 6 C 0.000000 7 H 4.917451 0.000000 8 H 2.184029 5.560621 0.000000 9 H 3.441418 3.717648 2.494296 0.000000 10 C 4.215116 1.080716 4.572055 2.636946 0.000000 11 C 3.674568 2.703864 5.303952 4.656213 2.942289 12 H 2.130040 4.922984 4.305685 5.012515 4.655622 13 H 1.089048 6.000694 2.457664 4.305326 5.301590 14 H 4.600437 2.093461 6.001925 4.922645 2.705044 15 O 5.362937 3.166493 6.147957 4.918750 3.358886 16 O 5.911234 4.395690 7.425697 6.728391 4.900720 17 H 4.874875 1.799549 4.764168 2.437484 1.080522 18 H 4.047509 3.725014 5.938568 5.613273 4.022105 19 S 5.149430 3.782115 6.378589 5.602939 4.051881 11 12 13 14 15 11 C 0.000000 12 H 2.638937 0.000000 13 H 4.573058 2.493322 0.000000 14 H 1.080278 3.719171 5.560636 0.000000 15 O 3.763396 5.205956 6.247891 3.596216 0.000000 16 O 3.457472 4.771145 6.627652 3.409395 2.618871 17 H 4.022589 5.611134 5.933275 3.727568 3.834120 18 H 1.080259 2.443292 4.768994 1.797210 4.397420 19 S 3.331823 4.505387 5.921141 3.378884 1.407454 16 17 18 19 16 O 0.000000 17 H 5.736544 0.000000 18 H 3.409522 5.102468 0.000000 19 S 1.408066 4.780624 3.642189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5780329 0.5606706 0.5125942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0317769762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131120881976E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-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 -0.000025459 -0.000041398 -0.000009205 2 6 -0.000086583 -0.000035813 0.000022712 3 6 -0.000095998 -0.000001550 0.000056231 4 6 -0.000072926 -0.000003468 0.000105791 5 6 -0.000008335 -0.000000423 0.000033457 6 6 0.000019947 -0.000031106 -0.000018207 7 1 -0.000010876 0.000003481 0.000004714 8 1 -0.000000097 -0.000005488 -0.000002153 9 1 -0.000009824 -0.000005327 0.000002628 10 6 -0.000112234 0.000019166 0.000043563 11 6 -0.000163782 0.000034788 0.000180552 12 1 0.000002222 0.000002544 0.000002786 13 1 0.000009595 0.000000430 -0.000002762 14 1 -0.000022514 0.000000871 0.000017730 15 8 0.000386323 0.000059151 -0.000019718 16 8 -0.000212532 -0.000093098 -0.000155767 17 1 -0.000010110 0.000000597 0.000001617 18 1 -0.000013388 0.000003820 0.000018669 19 16 0.000426573 0.000092823 -0.000282638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426573 RMS 0.000104515 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 = 0.035244422 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.04160 # 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 -3.149850 0.191270 -0.623459 2 6 0 -2.440919 1.161142 -0.014681 3 6 0 -1.211922 0.874587 0.745266 4 6 0 -0.810536 -0.551418 0.874793 5 6 0 -1.624115 -1.545665 0.153438 6 6 0 -2.722680 -1.200695 -0.545338 7 1 0 0.418546 1.742627 1.831231 8 1 0 -4.055573 0.405728 -1.187815 9 1 0 -2.745766 2.206927 -0.064558 10 6 0 -0.499105 1.881328 1.277511 11 6 0 0.240902 -0.946807 1.612098 12 1 0 -1.296677 -2.582795 0.225047 13 1 0 -3.327679 -1.938718 -1.070015 14 1 0 0.862192 -0.273397 2.184389 15 8 0 2.042738 1.279184 -0.866976 16 8 0 3.169663 -1.002660 -0.247548 17 1 0 -0.776242 2.921309 1.182019 18 1 0 0.544171 -1.978613 1.713915 19 16 0 2.305294 -0.103055 -0.900183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468987 1.473114 0.000000 4 C 2.875540 2.526296 1.487070 0.000000 5 C 2.438930 2.832356 2.525428 1.473361 0.000000 6 C 1.458130 2.437059 2.873124 2.468730 1.346899 7 H 4.600615 3.452833 2.142718 2.772735 4.219042 8 H 1.088497 2.134010 3.470300 3.962417 3.393949 9 H 2.130382 1.090453 2.187149 3.497994 3.922700 10 C 3.673749 2.441121 1.343473 2.485442 3.778025 11 C 4.217835 3.779156 2.485875 1.343679 2.442255 12 H 3.442331 3.922221 3.497328 2.187464 1.089945 13 H 2.183548 3.392521 3.960601 3.470287 2.133884 14 H 4.918984 4.219520 2.773246 2.142512 3.453281 15 O 5.310916 4.565470 3.654564 3.811304 4.739919 16 O 6.442284 6.017882 4.869089 4.159959 4.841070 17 H 4.043127 2.702116 2.137671 3.486458 4.661622 18 H 4.880317 4.664425 3.487534 2.139215 2.706288 19 S 5.470082 4.990876 4.004260 3.613858 4.316421 6 7 8 9 10 6 C 0.000000 7 H 4.917166 0.000000 8 H 2.184028 5.560547 0.000000 9 H 3.441449 3.717857 2.494317 0.000000 10 C 4.214965 1.080707 4.572056 2.637167 0.000000 11 C 3.674481 2.704187 5.303637 4.655900 2.942432 12 H 2.130065 4.922509 4.305689 5.012501 4.655341 13 H 1.089031 6.000311 2.457668 4.305339 5.301364 14 H 4.600282 2.094252 6.001448 4.922106 2.705254 15 O 5.381678 3.183253 6.168895 4.943111 3.379699 16 O 5.903186 4.407558 7.421031 6.732551 4.909486 17 H 4.874761 1.799524 4.764270 2.437892 1.080501 18 H 4.047431 3.725207 5.938246 5.612967 4.022191 19 S 5.158609 3.798287 6.387662 5.616716 4.067528 11 12 13 14 15 11 C 0.000000 12 H 2.639038 0.000000 13 H 4.573007 2.493389 0.000000 14 H 1.080277 3.719282 5.560527 0.000000 15 O 3.787804 5.221024 6.263984 3.621467 0.000000 16 O 3.469733 4.761132 6.615748 3.430826 2.619249 17 H 4.022669 5.610865 5.933072 3.727647 3.852480 18 H 1.080260 2.443458 4.768971 1.797288 4.418137 19 S 3.359344 4.515468 5.926963 3.409714 1.407347 16 17 18 19 16 O 0.000000 17 H 5.745551 0.000000 18 H 3.419507 5.102512 0.000000 19 S 1.407962 4.793559 3.667803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703037 0.5581875 0.5107950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7658209658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131596491877E-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= 0 RMS=9.96D-09 Max=1.00D-07 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 -0.000023774 -0.000040353 -0.000008099 2 6 -0.000080168 -0.000034798 0.000019905 3 6 -0.000088099 -0.000002498 0.000050397 4 6 -0.000067053 -0.000004942 0.000100786 5 6 -0.000008281 -0.000001485 0.000033250 6 6 0.000018644 -0.000030698 -0.000014957 7 1 -0.000009783 0.000003228 0.000003749 8 1 -0.000000085 -0.000005307 -0.000001903 9 1 -0.000009071 -0.000005108 0.000002275 10 6 -0.000101067 0.000017248 0.000034099 11 6 -0.000156910 0.000032486 0.000169434 12 1 0.000002011 0.000002333 0.000002857 13 1 0.000009035 0.000000353 -0.000002234 14 1 -0.000021683 0.000000578 0.000016358 15 8 0.000372640 0.000051843 -0.000010821 16 8 -0.000213450 -0.000079718 -0.000158691 17 1 -0.000008981 0.000000377 0.000000757 18 1 -0.000013006 0.000003678 0.000017682 19 16 0.000399083 0.000092782 -0.000254845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399083 RMS 0.000098880 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 = 0.038101030 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.31091 # 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 -3.151787 0.188219 -0.624218 2 6 0 -2.446235 1.159121 -0.013164 3 6 0 -1.217901 0.874582 0.748649 4 6 0 -0.816036 -0.551023 0.881087 5 6 0 -1.624778 -1.546238 0.155622 6 6 0 -2.721706 -1.202892 -0.546506 7 1 0 0.411339 1.745208 1.834301 8 1 0 -4.056887 0.401161 -1.190149 9 1 0 -2.753327 2.204254 -0.062613 10 6 0 -0.505947 1.882561 1.279655 11 6 0 0.231202 -0.945204 1.624917 12 1 0 -1.295210 -2.582706 0.227133 13 1 0 -3.323241 -1.941588 -1.074174 14 1 0 0.848954 -0.270844 2.199910 15 8 0 2.061521 1.284457 -0.867524 16 8 0 3.162621 -1.011646 -0.252864 17 1 0 -0.783563 2.922226 1.182359 18 1 0 0.534960 -1.976676 1.728661 19 16 0 2.313802 -0.099400 -0.908147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468961 1.473135 0.000000 4 C 2.875440 2.526228 1.487072 0.000000 5 C 2.438903 2.832357 2.525391 1.473369 0.000000 6 C 1.458149 2.437098 2.873109 2.468712 1.346893 7 H 4.600477 3.452876 2.142674 2.772677 4.218690 8 H 1.088499 2.134009 3.470289 3.962297 3.393909 9 H 2.130391 1.090437 2.187168 3.497887 3.922682 10 C 3.673689 2.441202 1.343454 2.485425 3.777816 11 C 4.217566 3.778910 2.485833 1.343640 2.442280 12 H 3.442339 3.922228 3.497255 2.187464 1.089952 13 H 2.183561 3.392533 3.960550 3.470274 2.133888 14 H 4.918573 4.219096 2.773094 2.142425 3.453273 15 O 5.332871 4.589718 3.678943 3.834965 4.759040 16 O 6.438115 6.019049 4.873382 4.162658 4.834443 17 H 4.043141 2.702275 2.137662 3.486441 4.661437 18 H 4.880052 4.664194 3.487495 2.139173 2.706325 19 S 5.480511 5.004281 4.020764 3.633347 4.328667 6 7 8 9 10 6 C 0.000000 7 H 4.916859 0.000000 8 H 2.184027 5.560468 0.000000 9 H 3.441482 3.718079 2.494344 0.000000 10 C 4.214792 1.080699 4.572051 2.637401 0.000000 11 C 3.674391 2.704552 5.303301 4.655561 2.942591 12 H 2.130092 4.922005 4.305695 5.012488 4.655034 13 H 1.089013 5.999898 2.457674 4.305353 5.301111 14 H 4.600123 2.095147 6.000947 4.921539 2.705509 15 O 5.400854 3.199258 6.190252 4.967562 3.400000 16 O 5.894752 4.418830 7.415917 6.736219 4.917666 17 H 4.874625 1.799497 4.764369 2.438321 1.080482 18 H 4.047345 3.725435 5.937897 5.612635 4.022288 19 S 5.167671 3.813524 6.396544 5.630058 4.082357 11 12 13 14 15 11 C 0.000000 12 H 2.639157 0.000000 13 H 4.572958 2.493460 0.000000 14 H 1.080275 3.719408 5.560416 0.000000 15 O 3.812311 5.236493 6.280584 3.646702 0.000000 16 O 3.481910 4.750882 6.603465 3.452238 2.619603 17 H 4.022762 5.610571 5.932840 3.727763 3.870246 18 H 1.080263 2.443641 4.768945 1.797368 4.439094 19 S 3.386595 4.525554 5.932746 3.440232 1.407251 16 17 18 19 16 O 0.000000 17 H 5.753918 0.000000 18 H 3.429624 5.102567 0.000000 19 S 1.407864 4.805633 3.693400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5627863 0.5557739 0.5090197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5059850785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.chk" B after Tr= -0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132045509551E-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 -0.000022368 -0.000039454 -0.000006892 2 6 -0.000074250 -0.000033756 0.000017284 3 6 -0.000080645 -0.000003065 0.000044817 4 6 -0.000061191 -0.000005821 0.000095221 5 6 -0.000007951 -0.000002381 0.000032769 6 6 0.000017315 -0.000030308 -0.000011783 7 1 -0.000008813 0.000003015 0.000002874 8 1 -0.000000101 -0.000005157 -0.000001644 9 1 -0.000008375 -0.000004910 0.000001944 10 6 -0.000091113 0.000015636 0.000025617 11 6 -0.000148839 0.000030765 0.000157534 12 1 0.000001841 0.000002155 0.000002890 13 1 0.000008459 0.000000244 -0.000001722 14 1 -0.000020698 0.000000383 0.000014934 15 8 0.000359852 0.000043282 -0.000002465 16 8 -0.000213699 -0.000066862 -0.000161409 17 1 -0.000008002 0.000000163 0.000000027 18 1 -0.000012483 0.000003604 0.000016590 19 16 0.000371060 0.000092469 -0.000226587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371060 RMS 0.000093345 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 = 0.041276000 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.58021 # 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 -3.153725 0.185064 -0.624913 2 6 0 -2.451467 1.157026 -0.011760 3 6 0 -1.223729 0.874532 0.751812 4 6 0 -0.821465 -0.550675 0.887301 5 6 0 -1.625440 -1.546889 0.157904 6 6 0 -2.720769 -1.205193 -0.547507 7 1 0 0.404492 1.747789 1.836800 8 1 0 -4.058249 0.396462 -1.192348 9 1 0 -2.760773 2.201506 -0.060856 10 6 0 -0.512491 1.883771 1.281332 11 6 0 0.221567 -0.943613 1.637603 12 1 0 -1.293761 -2.582693 0.229390 13 1 0 -3.318897 -1.944584 -1.078033 14 1 0 0.835779 -0.268287 2.215244 15 8 0 2.080709 1.289876 -0.867637 16 8 0 3.155159 -1.020677 -0.258575 17 1 0 -0.790517 2.923125 1.182107 18 1 0 0.525758 -1.974758 1.743363 19 16 0 2.322056 -0.095600 -0.915844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468931 1.473154 0.000000 4 C 2.875333 2.526155 1.487074 0.000000 5 C 2.438877 2.832361 2.525347 1.473377 0.000000 6 C 1.458169 2.437136 2.873084 2.468689 1.346888 7 H 4.600331 3.452923 2.142634 2.772626 4.218320 8 H 1.088501 2.134009 3.470275 3.962168 3.393870 9 H 2.130402 1.090421 2.187188 3.497773 3.922666 10 C 3.673621 2.441285 1.343434 2.485408 3.777589 11 C 4.217284 3.778649 2.485791 1.343603 2.442312 12 H 3.442350 3.922236 3.497175 2.187466 1.089958 13 H 2.183574 3.392545 3.960489 3.470257 2.133893 14 H 4.918146 4.218655 2.772949 2.142343 3.453270 15 O 5.355261 4.614195 3.703301 3.858762 4.778547 16 O 6.433508 6.019764 4.877228 4.165029 4.827471 17 H 4.043149 2.702439 2.137653 3.486424 4.661236 18 H 4.879770 4.663947 3.487454 2.139127 2.706364 19 S 5.490682 5.017266 4.036685 3.652416 4.340725 6 7 8 9 10 6 C 0.000000 7 H 4.916531 0.000000 8 H 2.184027 5.560384 0.000000 9 H 3.441515 3.718314 2.494374 0.000000 10 C 4.214599 1.080691 4.572043 2.637650 0.000000 11 C 3.674299 2.704956 5.302947 4.655200 2.942766 12 H 2.130123 4.921474 4.305705 5.012477 4.654704 13 H 1.088996 5.999458 2.457683 4.305370 5.300832 14 H 4.599959 2.096137 6.000424 4.920944 2.705804 15 O 5.420521 3.214556 6.212119 4.992185 3.419864 16 O 5.885920 4.429579 7.410362 6.739421 4.925321 17 H 4.874469 1.799468 4.764465 2.438770 1.080463 18 H 4.047253 3.725694 5.937525 5.612279 4.022398 19 S 5.176577 3.827817 6.405222 5.642947 4.096358 11 12 13 14 15 11 C 0.000000 12 H 2.639293 0.000000 13 H 4.572910 2.493534 0.000000 14 H 1.080273 3.719548 5.560304 0.000000 15 O 3.836810 5.252362 6.297757 3.671767 0.000000 16 O 3.493907 4.740347 6.590790 3.473527 2.619934 17 H 4.022866 5.610254 5.932582 3.727911 3.887530 18 H 1.080268 2.443839 4.768916 1.797451 4.460160 19 S 3.413395 4.535562 5.938467 3.470237 1.407166 16 17 18 19 16 O 0.000000 17 H 5.761727 0.000000 18 H 3.439734 5.102632 0.000000 19 S 1.407774 4.816867 3.718776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5555097 0.5534341 0.5072682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2526455026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132468386272E-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 -0.000021212 -0.000038673 -0.000005602 2 6 -0.000068790 -0.000032685 0.000014850 3 6 -0.000073622 -0.000003287 0.000039488 4 6 -0.000055410 -0.000006157 0.000089148 5 6 -0.000007364 -0.000003118 0.000032032 6 6 0.000015978 -0.000029918 -0.000008711 7 1 -0.000007960 0.000002843 0.000002083 8 1 -0.000000139 -0.000005035 -0.000001377 9 1 -0.000007735 -0.000004732 0.000001633 10 6 -0.000082262 0.000014310 0.000018023 11 6 -0.000139722 0.000029537 0.000145108 12 1 0.000001707 0.000002009 0.000002894 13 1 0.000007869 0.000000107 -0.000001236 14 1 -0.000019581 0.000000275 0.000013493 15 8 0.000347730 0.000033292 0.000005515 16 8 -0.000213340 -0.000054420 -0.000163882 17 1 -0.000007154 -0.000000038 -0.000000592 18 1 -0.000011832 0.000003581 0.000015420 19 16 0.000342839 0.000092107 -0.000198288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347730 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 = 0.044848894 at pt 285 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.84952 # 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 -3.155681 0.181787 -0.625531 2 6 0 -2.456630 1.154854 -0.010471 3 6 0 -1.229413 0.874452 0.754742 4 6 0 -0.826791 -0.550351 0.893394 5 6 0 -1.626078 -1.547613 0.160273 6 6 0 -2.719869 -1.207609 -0.548326 7 1 0 0.397976 1.750406 1.838735 8 1 0 -4.059684 0.391601 -1.194387 9 1 0 -2.768132 2.198677 -0.059292 10 6 0 -0.518769 1.884982 1.282548 11 6 0 0.212072 -0.941990 1.650070 12 1 0 -1.292297 -2.582745 0.231807 13 1 0 -3.314656 -1.947727 -1.081554 14 1 0 0.822756 -0.265669 2.230277 15 8 0 2.100353 1.295427 -0.867273 16 8 0 3.147266 -1.029775 -0.264711 17 1 0 -0.797166 2.924023 1.181292 18 1 0 0.516665 -1.972808 1.757920 19 16 0 2.330014 -0.091668 -0.923231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468896 1.473173 0.000000 4 C 2.875220 2.526078 1.487074 0.000000 5 C 2.438852 2.832366 2.525299 1.473384 0.000000 6 C 1.458189 2.437174 2.873051 2.468662 1.346883 7 H 4.600180 3.452973 2.142600 2.772581 4.217933 8 H 1.088504 2.134009 3.470257 3.962033 3.393832 9 H 2.130414 1.090405 2.187208 3.497651 3.922650 10 C 3.673546 2.441370 1.343416 2.485390 3.777346 11 C 4.216989 3.778375 2.485750 1.343568 2.442349 12 H 3.442363 3.922246 3.497088 2.187469 1.089965 13 H 2.183589 3.392556 3.960418 3.470238 2.133898 14 H 4.917704 4.218200 2.772810 2.142266 3.453272 15 O 5.378153 4.638962 3.727666 3.882656 4.798439 16 O 6.428469 6.020041 4.880643 4.167036 4.820122 17 H 4.043150 2.702606 2.137645 3.486407 4.661020 18 H 4.879472 4.663685 3.487412 2.139080 2.706403 19 S 5.500569 5.029803 4.051975 3.670959 4.352520 6 7 8 9 10 6 C 0.000000 7 H 4.916185 0.000000 8 H 2.184027 5.560298 0.000000 9 H 3.441550 3.718560 2.494408 0.000000 10 C 4.214387 1.080683 4.572032 2.637910 0.000000 11 C 3.674204 2.705393 5.302575 4.654817 2.942953 12 H 2.130157 4.920918 4.305717 5.012466 4.654351 13 H 1.088980 5.998993 2.457694 4.305389 5.300530 14 H 4.599791 2.097213 5.999879 4.920325 2.706137 15 O 5.440722 3.229175 6.234578 5.017055 3.439347 16 O 5.876677 4.439874 7.404373 6.742183 4.932508 17 H 4.874295 1.799437 4.764560 2.439238 1.080446 18 H 4.047154 3.725982 5.937131 5.611901 4.022517 19 S 5.185287 3.841154 6.413683 5.655366 4.109522 11 12 13 14 15 11 C 0.000000 12 H 2.639445 0.000000 13 H 4.572864 2.493612 0.000000 14 H 1.080271 3.719700 5.560190 0.000000 15 O 3.861173 5.268612 6.315559 3.696497 0.000000 16 O 3.505632 4.729478 6.577712 3.494591 2.620243 17 H 4.022980 5.609917 5.932299 3.728090 3.904428 18 H 1.080275 2.444051 4.768885 1.797536 4.481190 19 S 3.439565 4.545406 5.944100 3.499530 1.407092 16 17 18 19 16 O 0.000000 17 H 5.769054 0.000000 18 H 3.449697 5.102706 0.000000 19 S 1.407691 4.827284 3.743727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485042 0.5511729 0.5055408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0062837815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex3\fp1615_ex3_da_exo_ircPM6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132865741484E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=9.07D-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 -0.000020265 -0.000037993 -0.000004266 2 6 -0.000063770 -0.000031593 0.000012607 3 6 -0.000067031 -0.000003209 0.000034405 4 6 -0.000049772 -0.000006024 0.000082713 5 6 -0.000006545 -0.000003700 0.000031068 6 6 0.000014648 -0.000029505 -0.000005786 7 1 -0.000007209 0.000002706 0.000001366 8 1 -0.000000196 -0.000004936 -0.000001103 9 1 -0.000007150 -0.000004571 0.000001349 10 6 -0.000074404 0.000013266 0.000011222 11 6 -0.000129784 0.000028729 0.000132442 12 1 0.000001606 0.000001898 0.000002866 13 1 0.000007269 -0.000000053 -0.000000781 14 1 -0.000018351 0.000000241 0.000012056 15 8 0.000336051 0.000021719 0.000013236 16 8 -0.000212465 -0.000042296 -0.000166107 17 1 -0.000006431 -0.000000216 -0.000001112 18 1 -0.000011070 0.000003604 0.000014197 19 16 0.000314870 0.000091932 -0.000170372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336051 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 = 0.048930149 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.11882 # 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 -12.11882 2 -0.00952 -11.84952 3 -0.00948 -11.58021 4 -0.00943 -11.31091 5 -0.00938 -11.04160 6 -0.00933 -10.77229 7 -0.00928 -10.50298 8 -0.00923 -10.23367 9 -0.00917 -9.96437 10 -0.00910 -9.69506 11 -0.00904 -9.42576 12 -0.00897 -9.15646 13 -0.00890 -8.88715 14 -0.00882 -8.61784 15 -0.00874 -8.34853 16 -0.00865 -8.07922 17 -0.00856 -7.80990 18 -0.00846 -7.54058 19 -0.00835 -7.27125 20 -0.00823 -7.00193 21 -0.00811 -6.73260 22 -0.00798 -6.46327 23 -0.00784 -6.19394 24 -0.00769 -5.92461 25 -0.00752 -5.65529 26 -0.00735 -5.38596 27 -0.00716 -5.11664 28 -0.00695 -4.84732 29 -0.00673 -4.57799 30 -0.00649 -4.30867 31 -0.00623 -4.03936 32 -0.00595 -3.77004 33 -0.00564 -3.50072 34 -0.00531 -3.23141 35 -0.00495 -2.96210 36 -0.00455 -2.69280 37 -0.00412 -2.42350 38 -0.00365 -2.15420 39 -0.00315 -1.88490 40 -0.00262 -1.61561 41 -0.00207 -1.34632 42 -0.00152 -1.07703 43 -0.00098 -0.80775 44 -0.00050 -0.53848 45 -0.00015 -0.26925 46 0.00000 0.00000 47 -0.00020 0.26924 48 -0.00091 0.53843 49 -0.00237 0.80767 50 -0.00478 1.07695 51 -0.00828 1.34624 52 -0.01286 1.61554 53 -0.01834 1.88484 54 -0.02446 2.15415 55 -0.03090 2.42345 56 -0.03734 2.69275 57 -0.04346 2.96201 58 -0.04898 3.23119 59 -0.05366 3.50017 60 -0.05741 3.76869 61 -0.06030 4.03681 62 -0.06252 4.30504 63 -0.06426 4.57332 64 -0.06562 4.84162 65 -0.06674 5.11024 66 -0.06767 5.37911 67 -0.06845 5.64808 68 -0.06911 5.91704 69 -0.06967 6.18596 70 -0.07014 6.45483 71 -0.07055 6.72371 72 -0.07092 6.99268 73 -0.07125 7.26175 74 -0.07155 7.53089 75 -0.07183 7.80008 76 -0.07209 8.06930 77 -0.07233 8.33855 78 -0.07256 8.60780 79 -0.07278 8.87707 80 -0.07298 9.14634 81 -0.07317 9.41563 82 -0.07336 9.68492 83 -0.07353 9.95422 84 -0.07369 10.22353 85 -0.07385 10.49284 86 -0.07400 10.76216 87 -0.07413 11.03148 88 -0.07426 11.30080 89 -0.07438 11.57013 90 -0.07450 11.83946 91 -0.07460 12.10878 92 -0.07470 12.37811 93 -0.07478 12.64744 94 -0.07486 12.91676 95 -0.07494 13.18609 96 -0.07500 13.45542 97 -0.07505 13.72474 98 -0.07510 13.99407 99 -0.07514 14.26340 -------------------------------------------------------------------------- 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 -3.155681 0.181787 -0.625531 2 6 0 -2.456630 1.154854 -0.010471 3 6 0 -1.229413 0.874452 0.754742 4 6 0 -0.826791 -0.550351 0.893394 5 6 0 -1.626078 -1.547613 0.160273 6 6 0 -2.719869 -1.207609 -0.548326 7 1 0 0.397976 1.750406 1.838735 8 1 0 -4.059684 0.391601 -1.194387 9 1 0 -2.768132 2.198677 -0.059292 10 6 0 -0.518769 1.884982 1.282548 11 6 0 0.212072 -0.941990 1.650070 12 1 0 -1.292297 -2.582745 0.231807 13 1 0 -3.314656 -1.947727 -1.081554 14 1 0 0.822756 -0.265669 2.230277 15 8 0 2.100353 1.295427 -0.867273 16 8 0 3.147266 -1.029775 -0.264711 17 1 0 -0.797166 2.924023 1.181292 18 1 0 0.516665 -1.972808 1.757920 19 16 0 2.330014 -0.091668 -0.923231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468896 1.473173 0.000000 4 C 2.875220 2.526078 1.487074 0.000000 5 C 2.438852 2.832366 2.525299 1.473384 0.000000 6 C 1.458189 2.437174 2.873051 2.468662 1.346883 7 H 4.600180 3.452973 2.142600 2.772581 4.217933 8 H 1.088504 2.134009 3.470257 3.962033 3.393832 9 H 2.130414 1.090405 2.187208 3.497651 3.922650 10 C 3.673546 2.441370 1.343416 2.485390 3.777346 11 C 4.216989 3.778375 2.485750 1.343568 2.442349 12 H 3.442363 3.922246 3.497088 2.187469 1.089965 13 H 2.183589 3.392556 3.960418 3.470238 2.133898 14 H 4.917704 4.218200 2.772810 2.142266 3.453272 15 O 5.378153 4.638962 3.727666 3.882656 4.798439 16 O 6.428469 6.020041 4.880643 4.167036 4.820122 17 H 4.043150 2.702606 2.137645 3.486407 4.661020 18 H 4.879472 4.663685 3.487412 2.139080 2.706403 19 S 5.500569 5.029803 4.051975 3.670959 4.352520 6 7 8 9 10 6 C 0.000000 7 H 4.916185 0.000000 8 H 2.184027 5.560298 0.000000 9 H 3.441550 3.718560 2.494408 0.000000 10 C 4.214387 1.080683 4.572032 2.637910 0.000000 11 C 3.674204 2.705393 5.302575 4.654817 2.942953 12 H 2.130157 4.920918 4.305717 5.012466 4.654351 13 H 1.088980 5.998993 2.457694 4.305389 5.300530 14 H 4.599791 2.097213 5.999879 4.920325 2.706137 15 O 5.440722 3.229175 6.234578 5.017055 3.439347 16 O 5.876677 4.439874 7.404373 6.742183 4.932508 17 H 4.874295 1.799437 4.764560 2.439238 1.080446 18 H 4.047154 3.725982 5.937131 5.611901 4.022517 19 S 5.185287 3.841154 6.413683 5.655366 4.109522 11 12 13 14 15 11 C 0.000000 12 H 2.639445 0.000000 13 H 4.572864 2.493612 0.000000 14 H 1.080271 3.719700 5.560190 0.000000 15 O 3.861173 5.268612 6.315559 3.696497 0.000000 16 O 3.505632 4.729478 6.577712 3.494591 2.620243 17 H 4.022980 5.609917 5.932299 3.728090 3.904428 18 H 1.080275 2.444051 4.768885 1.797536 4.481190 19 S 3.439565 4.545406 5.944100 3.499530 1.407092 16 17 18 19 16 O 0.000000 17 H 5.769054 0.000000 18 H 3.449697 5.102706 0.000000 19 S 1.407691 4.827284 3.743727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5485042 0.5511729 0.5055408 ********************************************************************** 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 -0.42635 Alpha occ. eigenvalues -- -0.39981 -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 0.19876 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 4.155884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149584 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968038 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188116 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123532 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840994 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849363 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389910 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854833 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838016 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570561 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576595 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842797 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837128 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.854293 Mulliken charges: 1 1 C -0.155884 2 C -0.149584 3 C 0.031962 4 C 0.069093 5 C -0.188116 6 C -0.123532 7 H 0.159006 8 H 0.148140 9 H 0.150637 10 C -0.330071 11 C -0.389910 12 H 0.152482 13 H 0.145167 14 H 0.161984 15 O -0.570561 16 O -0.576595 17 H 0.157203 18 H 0.162872 19 S 1.145707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007744 2 C 0.001053 3 C 0.031962 4 C 0.069093 5 C -0.035635 6 C 0.021635 10 C -0.013862 11 C -0.065054 15 O -0.570561 16 O -0.576595 19 S 1.145707 APT charges: 1 1 C -0.155884 2 C -0.149584 3 C 0.031962 4 C 0.069093 5 C -0.188116 6 C -0.123532 7 H 0.159006 8 H 0.148140 9 H 0.150637 10 C -0.330071 11 C -0.389910 12 H 0.152482 13 H 0.145167 14 H 0.161984 15 O -0.570561 16 O -0.576595 17 H 0.157203 18 H 0.162872 19 S 1.145707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007744 2 C 0.001053 3 C 0.031962 4 C 0.069093 5 C -0.035635 6 C 0.021635 10 C -0.013862 11 C -0.065054 15 O -0.570561 16 O -0.576595 19 S 1.145707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1783 Y= 0.1593 Z= -1.4942 Tot= 1.9095 N-N= 3.220062837815D+02 E-N=-5.727486538655D+02 KE=-3.406289206537D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.234 -13.837 114.550 39.655 -1.416 43.585 This type of calculation cannot be archived. SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 4 minutes 52.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 14:32:55 2018.