Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DA_Exo_TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71873 -1.13955 -0.45112 C -1.56561 -1.55528 0.12463 C -0.58463 -0.60643 0.64634 C -0.88537 0.81546 0.5138 C -2.13039 1.1974 -0.14338 C -3.01055 0.27164 -0.59292 H 0.88962 -2.09561 1.12546 H -3.45783 -1.84889 -0.82398 H -1.33703 -2.61444 0.2361 C 0.6316 -1.0444 1.10563 C 0.04291 1.76568 0.85107 H -2.32779 2.26491 -0.24801 H -3.94752 0.55304 -1.06822 H 0.86728 1.59267 1.53324 S 1.98394 -0.16857 -0.60379 O 1.4593 1.1865 -0.55398 O 3.25498 -0.65124 -0.16752 H -0.06653 2.80517 0.5646 H 1.24719 -0.46886 1.78914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718733 -1.139547 -0.451122 2 6 0 -1.565613 -1.555284 0.124631 3 6 0 -0.584631 -0.606434 0.646342 4 6 0 -0.885370 0.815460 0.513799 5 6 0 -2.130388 1.197399 -0.143382 6 6 0 -3.010545 0.271638 -0.592915 7 1 0 0.889622 -2.095612 1.125455 8 1 0 -3.457832 -1.848886 -0.823982 9 1 0 -1.337034 -2.614436 0.236100 10 6 0 0.631600 -1.044402 1.105632 11 6 0 0.042912 1.765681 0.851069 12 1 0 -2.327785 2.264911 -0.248008 13 1 0 -3.947522 0.553035 -1.068220 14 1 0 0.867277 1.592669 1.533242 15 16 0 1.983941 -0.168572 -0.603791 16 8 0 1.459296 1.186496 -0.553981 17 8 0 3.254975 -0.651235 -0.167520 18 1 0 -0.066534 2.805169 0.564597 19 1 0 1.247192 -0.468862 1.789144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461104 0.000000 4 C 2.848569 2.496920 1.459381 0.000000 5 C 2.429438 2.822776 2.503366 1.458710 0.000000 6 C 1.448000 2.437282 2.862137 2.457016 1.354175 7 H 4.052145 2.705879 2.149563 3.463966 4.644817 8 H 1.090162 2.136951 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183227 3.470634 3.911969 10 C 3.695574 2.459900 1.371853 2.471953 3.770184 11 C 4.214586 3.760834 2.462246 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180726 3.397263 3.948813 3.456650 2.138342 14 H 4.925665 4.220515 2.780410 2.171426 3.457355 15 S 4.804294 3.879807 2.890003 3.232688 4.359536 16 O 4.782989 4.138592 2.972038 2.602937 3.613107 17 O 6.000339 4.913321 3.925169 4.444980 5.693871 18 H 4.860723 4.631885 3.451687 2.152212 2.710286 19 H 4.604039 3.444240 2.163446 2.797107 4.233099 6 7 8 9 10 6 C 0.000000 7 H 4.875241 0.000000 8 H 2.179468 4.770905 0.000000 9 H 3.437634 2.453187 2.491511 0.000000 10 C 4.228740 1.082594 4.592827 2.663947 0.000000 11 C 3.693353 3.962548 5.303404 4.633343 2.882347 12 H 2.135008 5.590373 4.304890 5.002397 4.641320 13 H 1.087670 5.935108 2.463468 4.306828 5.314677 14 H 4.615536 3.710823 6.008941 4.923545 2.681891 15 S 5.013860 2.810927 5.699547 4.209102 2.349049 16 O 4.562670 3.730585 5.784859 4.784430 2.901086 17 O 6.347393 3.058252 6.850335 5.010351 2.942379 18 H 4.052877 5.024585 5.923621 5.576217 3.949596 19 H 4.934660 1.792946 5.556091 3.700494 1.085075 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083915 3.719299 5.570524 0.000000 15 S 3.102506 4.963809 5.993218 2.985937 0.000000 16 O 2.077442 3.949504 5.468034 2.207252 1.453940 17 O 4.146849 6.299015 7.357818 3.691720 1.427874 18 H 1.083780 2.462816 4.774962 1.811196 3.796408 19 H 2.706189 4.940037 6.016133 2.111808 2.521728 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.489875 4.849242 0.000000 19 H 2.876705 2.809446 3.734256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113508 0.6908568 0.5919440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3161532442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778239552E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-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=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259799 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795483 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142560 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221145 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543465 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852407 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801849 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633185 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821416 Mulliken charges: 1 1 C -0.055098 2 C -0.259799 3 C 0.204517 4 C -0.142560 5 C -0.069772 6 C -0.221145 7 H 0.176692 8 H 0.141273 9 H 0.160587 10 C -0.543465 11 C -0.089139 12 H 0.143322 13 H 0.154487 14 H 0.147593 15 S 1.198151 16 O -0.638807 17 O -0.633185 18 H 0.147765 19 H 0.178584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086174 2 C -0.099212 3 C 0.204517 4 C -0.142560 5 C 0.073549 6 C -0.066658 10 C -0.188189 11 C 0.206220 15 S 1.198151 16 O -0.638807 17 O -0.633185 APT charges: 1 1 C -0.055098 2 C -0.259799 3 C 0.204517 4 C -0.142560 5 C -0.069772 6 C -0.221145 7 H 0.176692 8 H 0.141273 9 H 0.160587 10 C -0.543465 11 C -0.089139 12 H 0.143322 13 H 0.154487 14 H 0.147593 15 S 1.198151 16 O -0.638807 17 O -0.633185 18 H 0.147765 19 H 0.178584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086174 2 C -0.099212 3 C 0.204517 4 C -0.142560 5 C 0.073549 6 C -0.066658 10 C -0.188189 11 C 0.206220 15 S 1.198151 16 O -0.638807 17 O -0.633185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373161532442D+02 E-N=-6.031491074371D+02 KE=-3.430471422546D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.265 -14.940 106.598 18.810 -1.835 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001191 0.000001187 -0.000000324 2 6 0.000001082 -0.000000198 0.000000492 3 6 -0.000002581 0.000002769 -0.000002302 4 6 -0.000007601 -0.000007620 -0.000000064 5 6 0.000001781 0.000000364 0.000001919 6 6 -0.000000015 -0.000001539 -0.000000367 7 1 0.000000216 0.000001041 -0.000000743 8 1 0.000000247 0.000000125 0.000000068 9 1 -0.000000065 0.000000101 -0.000000105 10 6 0.000005197 0.000002372 -0.000000862 11 6 0.000014181 0.000001199 -0.000011395 12 1 0.000000014 -0.000000204 0.000000039 13 1 0.000000038 0.000000037 0.000000015 14 1 -0.000000808 -0.000000212 0.000002869 15 16 -0.000001113 -0.000009320 0.000003930 16 8 -0.000006027 0.000009262 0.000005252 17 8 -0.000000988 0.000000071 0.000000265 18 1 -0.000002150 0.000001165 0.000002316 19 1 -0.000000216 -0.000000600 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014181 RMS 0.000003730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 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 -2.765940 -1.139689 -0.433594 2 6 0 -1.614101 -1.555133 0.141604 3 6 0 -0.632013 -0.606631 0.667651 4 6 0 -0.934202 0.819727 0.535339 5 6 0 -2.180749 1.198909 -0.125814 6 6 0 -3.058458 0.273254 -0.575688 7 1 0 0.834492 -2.097634 1.157364 8 1 0 -3.505565 -1.848038 -0.807137 9 1 0 -1.384835 -2.614258 0.252811 10 6 0 0.573459 -1.047347 1.138091 11 6 0 -0.021019 1.772289 0.884844 12 1 0 -2.378024 2.266473 -0.230802 13 1 0 -3.995329 0.552804 -1.052464 14 1 0 0.820961 1.595829 1.544118 15 16 0 1.942510 -0.165592 -0.591626 16 8 0 1.424169 1.184643 -0.548330 17 8 0 3.208450 -0.652962 -0.150329 18 1 0 -0.134707 2.813546 0.607943 19 1 0 1.201683 -0.464760 1.803825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352841 0.000000 3 C 2.459784 1.463174 0.000000 4 C 2.851912 2.501450 1.464009 0.000000 5 C 2.430272 2.824421 2.507618 1.461089 0.000000 6 C 1.449885 2.437966 2.864913 2.458755 1.352626 7 H 4.051162 2.705861 2.147916 3.467880 4.648163 8 H 1.090109 2.136244 3.460259 3.940954 3.391641 9 H 2.133765 1.089346 2.183895 3.474931 3.913704 10 C 3.691925 2.456879 1.367007 2.474332 3.772107 11 C 4.213370 3.763251 2.465715 1.365076 2.452474 12 H 3.434173 3.914964 3.480015 2.182812 1.090703 13 H 2.181498 3.396976 3.951580 3.458737 2.137483 14 H 4.925471 4.221982 2.780316 2.168079 3.457815 15 S 4.810753 3.888179 2.899736 3.242897 4.368079 16 O 4.792984 4.148912 2.985826 2.620957 3.629622 17 O 6.000873 4.914890 3.926881 4.449778 5.698552 18 H 4.861713 4.635885 3.456658 2.149366 2.707718 19 H 4.604737 3.446815 2.161819 2.796600 4.234637 6 7 8 9 10 6 C 0.000000 7 H 4.876437 0.000000 8 H 2.180219 4.770499 0.000000 9 H 3.438772 2.451638 2.491602 0.000000 10 C 4.227511 1.082410 4.589495 2.659670 0.000000 11 C 3.688671 3.972716 5.302040 4.636944 2.892730 12 H 2.134211 5.593987 4.304963 5.004182 4.643978 13 H 1.087746 5.935936 2.462539 4.306821 5.313459 14 H 4.614399 3.713681 6.008947 4.925225 2.685608 15 S 5.020212 2.831864 5.706014 4.216665 2.375651 16 O 4.574420 3.745724 5.793652 4.792074 2.923953 17 O 6.349248 3.071289 6.851103 5.010736 2.959518 18 H 4.049985 5.035960 5.924145 5.581217 3.960940 19 H 4.935134 1.794162 5.557767 3.703520 1.085023 11 12 13 14 15 11 C 0.000000 12 H 2.654121 0.000000 13 H 4.586441 2.495488 0.000000 14 H 1.083841 3.719357 5.570170 0.000000 15 S 3.129025 4.971132 5.998867 2.986951 0.000000 16 O 2.118463 3.965836 5.479446 2.216139 1.446958 17 O 4.169280 6.303830 7.359494 3.691654 1.426491 18 H 1.083427 2.456676 4.772033 1.809022 3.824795 19 H 2.709966 4.941017 6.016873 2.111498 2.525176 16 17 18 19 16 O 0.000000 17 O 2.592076 0.000000 18 H 2.533848 4.875279 0.000000 19 H 2.881434 2.807356 3.736758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974007 0.6881989 0.5905244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9629429686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.090156 0.002152 0.034680 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) = -0.387102610824E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-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=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079088 0.000010123 -0.000124265 2 6 0.000056675 -0.000054001 -0.000015711 3 6 -0.000390125 0.000075383 0.000133680 4 6 -0.000492531 -0.000079148 0.000209595 5 6 -0.000123279 0.000082047 0.000061581 6 6 -0.000090188 -0.000131239 -0.000126031 7 1 -0.000087956 -0.000032386 0.000155940 8 1 0.000001833 -0.000001143 -0.000015565 9 1 -0.000000653 -0.000007174 -0.000016639 10 6 -0.000564067 -0.000325647 0.001382222 11 6 -0.000908430 0.000627708 0.001396909 12 1 -0.000022588 0.000002140 -0.000011735 13 1 0.000001255 -0.000012072 -0.000024871 14 1 -0.000165211 0.000089556 -0.000069380 15 16 0.001739675 0.000010886 -0.001565124 16 8 0.001255661 0.000175600 -0.001503859 17 8 0.000159614 -0.000419308 -0.000114846 18 1 -0.000209479 0.000051190 0.000268770 19 1 -0.000081115 -0.000062515 -0.000020670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739675 RMS 0.000527053 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 = 0.000003299 at pt 18 Maximum DWI gradient std dev = 0.071185625 at pt 20 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765790 -1.140792 -0.434684 2 6 0 -1.614949 -1.555853 0.140533 3 6 0 -0.632796 -0.607431 0.670728 4 6 0 -0.936462 0.822304 0.538828 5 6 0 -2.183830 1.199189 -0.125878 6 6 0 -3.059084 0.273306 -0.576924 7 1 0 0.825314 -2.100385 1.173924 8 1 0 -3.505340 -1.848553 -0.809340 9 1 0 -1.384828 -2.614940 0.251001 10 6 0 0.563191 -1.050588 1.152888 11 6 0 -0.036241 1.777411 0.900072 12 1 0 -2.381247 2.266712 -0.231470 13 1 0 -3.995459 0.551339 -1.055714 14 1 0 0.819814 1.598922 1.539543 15 16 0 1.949347 -0.164022 -0.598221 16 8 0 1.436071 1.183140 -0.560929 17 8 0 3.209885 -0.656703 -0.151370 18 1 0 -0.157266 2.820829 0.635651 19 1 0 1.201342 -0.462330 1.803300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351882 0.000000 3 C 2.460909 1.464663 0.000000 4 C 2.854455 2.504918 1.467567 0.000000 5 C 2.430956 2.825749 2.510809 1.462807 0.000000 6 C 1.451181 2.438461 2.866916 2.460045 1.351580 7 H 4.050243 2.705420 2.146673 3.471212 4.650981 8 H 1.090059 2.135770 3.461575 3.943370 3.391495 9 H 2.133151 1.089414 2.184448 3.478293 3.915101 10 C 3.689260 2.454476 1.363544 2.476642 3.773972 11 C 4.212828 3.765616 2.468996 1.361295 2.449297 12 H 3.435149 3.916325 3.483064 2.183363 1.090746 13 H 2.181988 3.396777 3.953587 3.460267 2.136890 14 H 4.925460 4.223494 2.780810 2.165427 3.457643 15 S 4.818023 3.897070 2.911066 3.254784 4.377740 16 O 4.803357 4.159671 3.000556 2.639808 3.645986 17 O 6.001942 4.916574 3.929945 4.456011 5.704134 18 H 4.862557 4.639540 3.461261 2.147237 2.704923 19 H 4.605108 3.448490 2.160518 2.796316 4.235773 6 7 8 9 10 6 C 0.000000 7 H 4.877338 0.000000 8 H 2.180699 4.769835 0.000000 9 H 3.439558 2.449751 2.491635 0.000000 10 C 4.226798 1.082231 4.586942 2.656196 0.000000 11 C 3.685298 3.981780 5.301354 4.640336 2.901863 12 H 2.133651 5.597204 4.304988 5.005612 4.646573 13 H 1.087814 5.936563 2.461788 4.306765 5.312757 14 H 4.613300 3.717335 6.009101 4.927212 2.689844 15 S 5.027533 2.855424 5.712778 4.224322 2.402876 16 O 4.586336 3.763545 5.802622 4.800220 2.947648 17 O 6.351849 3.086551 6.851838 5.010786 2.976781 18 H 4.047315 5.047133 5.924587 5.585915 3.971708 19 H 4.935368 1.794641 5.558810 3.705622 1.084583 11 12 13 14 15 11 C 0.000000 12 H 2.649312 0.000000 13 H 4.582985 2.495508 0.000000 14 H 1.083334 3.718766 5.569528 0.000000 15 S 3.155409 4.979660 6.005144 2.992299 0.000000 16 O 2.157634 3.981782 5.490492 2.228145 1.442113 17 O 4.191393 6.309796 7.361670 3.695872 1.425260 18 H 1.083184 2.450518 4.768965 1.806865 3.856112 19 H 2.713646 4.941953 6.017327 2.112792 2.532944 16 17 18 19 16 O 0.000000 17 O 2.588277 0.000000 18 H 2.579254 4.904114 0.000000 19 H 2.890026 2.809406 3.740101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829446 0.6852963 0.5889703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5800568628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000382 0.000091 0.000336 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422786693031E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-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=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 -0.000043175 -0.000073712 -0.000187607 2 6 -0.000022532 -0.000080248 -0.000084598 3 6 -0.000353754 0.000025750 0.000338126 4 6 -0.000534590 0.000119974 0.000422317 5 6 -0.000333092 0.000067046 0.000062934 6 6 -0.000119438 -0.000100085 -0.000188635 7 1 -0.000125245 -0.000038255 0.000224558 8 1 0.000004295 -0.000005111 -0.000028196 9 1 0.000000558 -0.000007782 -0.000022962 10 6 -0.001162317 -0.000416598 0.002058905 11 6 -0.001747244 0.000803212 0.002081464 12 1 -0.000038681 0.000001835 -0.000009209 13 1 0.000001074 -0.000018478 -0.000038950 14 1 -0.000130082 0.000087373 -0.000062611 15 16 0.002644733 0.000336948 -0.002443261 16 8 0.002051399 -0.000006198 -0.002298104 17 8 0.000258807 -0.000714738 -0.000191742 18 1 -0.000285060 0.000047408 0.000368803 19 1 -0.000065658 -0.000028342 -0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644733 RMS 0.000819243 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 = 0.000002066 at pt 14 Maximum DWI gradient std dev = 0.039004621 at pt 25 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.53842 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765673 -1.141851 -0.435986 2 6 0 -1.615757 -1.556436 0.139560 3 6 0 -0.633986 -0.607955 0.673872 4 6 0 -0.939153 0.824630 0.542451 5 6 0 -2.187069 1.199383 -0.125651 6 6 0 -3.059827 0.273165 -0.578263 7 1 0 0.815447 -2.102842 1.191627 8 1 0 -3.504854 -1.849204 -0.812000 9 1 0 -1.384668 -2.615465 0.249134 10 6 0 0.553073 -1.053334 1.167758 11 6 0 -0.050958 1.782242 0.915076 12 1 0 -2.384767 2.266832 -0.231834 13 1 0 -3.995554 0.549804 -1.059262 14 1 0 0.817557 1.602421 1.536436 15 16 0 1.956496 -0.162527 -0.605002 16 8 0 1.447751 1.182129 -0.573487 17 8 0 3.211450 -0.660884 -0.152431 18 1 0 -0.180265 2.827720 0.663939 19 1 0 1.199962 -0.460060 1.804162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461894 1.465941 0.000000 4 C 2.856670 2.507906 1.470611 0.000000 5 C 2.431556 2.826884 2.513518 1.464273 0.000000 6 C 1.452253 2.438862 2.868609 2.461172 1.350719 7 H 4.049327 2.704839 2.145603 3.474211 4.653494 8 H 1.090011 2.135385 3.462716 3.945472 3.391388 9 H 2.132628 1.089472 2.184954 3.481203 3.916296 10 C 3.686992 2.452372 1.360660 2.478810 3.775715 11 C 4.212525 3.767863 2.472072 1.358220 2.446592 12 H 3.435969 3.917485 3.485676 2.183864 1.090782 13 H 2.182378 3.396595 3.955288 3.461589 2.136399 14 H 4.925547 4.225004 2.781502 2.163098 3.457275 15 S 4.825612 3.906194 2.923102 3.267402 4.387905 16 O 4.813806 4.170522 3.015615 2.659029 3.662346 17 O 6.003143 4.918251 3.933568 4.462860 5.710107 18 H 4.863298 4.642892 3.465519 2.145470 2.702259 19 H 4.605362 3.449813 2.159349 2.796096 4.236733 6 7 8 9 10 6 C 0.000000 7 H 4.878080 0.000000 8 H 2.181085 4.769051 0.000000 9 H 3.440192 2.447771 2.491656 0.000000 10 C 4.226256 1.082070 4.584716 2.653105 0.000000 11 C 3.682481 3.990114 5.300905 4.643500 2.910188 12 H 2.133173 5.600148 4.304990 5.006830 4.649007 13 H 1.087876 5.937066 2.461130 4.306687 5.312220 14 H 4.612264 3.721272 6.009334 4.929250 2.694236 15 S 5.035280 2.880051 5.719622 4.232002 2.430188 16 O 4.598315 3.782390 5.811555 4.808433 2.971478 17 O 6.354738 3.102670 6.852436 5.010583 2.993974 18 H 4.044836 5.057701 5.924940 5.590252 3.981734 19 H 4.935520 1.794932 5.559614 3.707316 1.084181 11 12 13 14 15 11 C 0.000000 12 H 2.645164 0.000000 13 H 4.580039 2.495488 0.000000 14 H 1.082932 3.717942 5.568814 0.000000 15 S 3.181609 4.988748 6.011711 2.999664 0.000000 16 O 2.195924 3.997687 5.501398 2.241778 1.438024 17 O 4.213281 6.316286 7.364035 3.702100 1.424110 18 H 1.082966 2.444757 4.766000 1.805064 3.888128 19 H 2.717203 4.942823 6.017674 2.114649 2.542625 16 17 18 19 16 O 0.000000 17 O 2.585463 0.000000 18 H 2.624810 4.933614 0.000000 19 H 2.900241 2.813302 3.743612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685211 0.6822950 0.5873714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1900830207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 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) = -0.470446211534E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-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=4.04D-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 -0.000030787 -0.000112556 -0.000254398 2 6 -0.000058640 -0.000075288 -0.000106677 3 6 -0.000397015 0.000034140 0.000456336 4 6 -0.000627528 0.000191311 0.000556194 5 6 -0.000471663 0.000048056 0.000109912 6 6 -0.000154303 -0.000113689 -0.000238718 7 1 -0.000152008 -0.000034714 0.000272755 8 1 0.000009133 -0.000008891 -0.000040695 9 1 0.000003055 -0.000006192 -0.000027140 10 6 -0.001455521 -0.000391166 0.002442362 11 6 -0.002115486 0.000856445 0.002419641 12 1 -0.000051405 0.000000179 -0.000003797 13 1 0.000001301 -0.000022821 -0.000050509 14 1 -0.000128752 0.000088777 -0.000041913 15 16 0.003258831 0.000467169 -0.002989067 16 8 0.002432684 0.000010782 -0.002717067 17 8 0.000339626 -0.000963479 -0.000237183 18 1 -0.000329271 0.000044345 0.000427351 19 1 -0.000072253 -0.000012409 0.000022612 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258831 RMS 0.000986235 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021761905 at pt 25 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 = 0.80766 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765564 -1.142891 -0.437559 2 6 0 -1.616536 -1.556874 0.138688 3 6 0 -0.635609 -0.608192 0.677147 4 6 0 -0.942328 0.826732 0.546256 5 6 0 -2.190558 1.199476 -0.125067 6 6 0 -3.060715 0.272820 -0.579721 7 1 0 0.805066 -2.104797 1.210362 8 1 0 -3.504036 -1.850026 -0.815239 9 1 0 -1.384340 -2.615815 0.247237 10 6 0 0.543098 -1.055437 1.182690 11 6 0 -0.065130 1.786688 0.929793 12 1 0 -2.388724 2.266819 -0.231726 13 1 0 -3.995643 0.548166 -1.063133 14 1 0 0.814171 1.606077 1.534920 15 16 0 1.963998 -0.161068 -0.611978 16 8 0 1.459229 1.181597 -0.585958 17 8 0 3.213135 -0.665606 -0.153539 18 1 0 -0.203282 2.834058 0.692410 19 1 0 1.197514 -0.457684 1.806395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462758 1.467022 0.000000 4 C 2.858582 2.510428 1.473166 0.000000 5 C 2.432070 2.827814 2.515766 1.465500 0.000000 6 C 1.453121 2.439169 2.870024 2.462154 1.350027 7 H 4.048494 2.704231 2.144689 3.476821 4.655680 8 H 1.089965 2.135080 3.463703 3.947283 3.391315 9 H 2.132189 1.089520 2.185400 3.483665 3.917275 10 C 3.685118 2.450591 1.358290 2.480746 3.777265 11 C 4.212414 3.769896 2.474819 1.355763 2.444380 12 H 3.436640 3.918432 3.487857 2.184300 1.090810 13 H 2.182684 3.396427 3.956711 3.462724 2.136001 14 H 4.925648 4.226354 2.782198 2.161048 3.456773 15 S 4.833544 3.915610 2.935936 3.280852 4.398693 16 O 4.824328 4.181467 3.031027 2.678678 3.678816 17 O 6.004440 4.919906 3.937787 4.470420 5.716576 18 H 4.863973 4.645877 3.469326 2.144039 2.699887 19 H 4.605521 3.450847 2.158285 2.795819 4.237424 6 7 8 9 10 6 C 0.000000 7 H 4.878701 0.000000 8 H 2.181393 4.768262 0.000000 9 H 3.440684 2.445864 2.491666 0.000000 10 C 4.225851 1.081919 4.582835 2.650447 0.000000 11 C 3.680212 3.997451 5.300651 4.646314 2.917460 12 H 2.132769 5.602761 4.304976 5.007825 4.651186 13 H 1.087930 5.937491 2.460580 4.306594 5.311819 14 H 4.611293 3.725051 6.009560 4.931121 2.698371 15 S 5.043514 2.905534 5.726542 4.239741 2.457577 16 O 4.610402 3.801983 5.820421 4.816684 2.995285 17 O 6.357945 3.119341 6.852815 5.010061 3.011075 18 H 4.042669 5.067280 5.925252 5.594121 3.990693 19 H 4.935554 1.795062 5.560229 3.708702 1.083779 11 12 13 14 15 11 C 0.000000 12 H 2.641731 0.000000 13 H 4.577622 2.495434 0.000000 14 H 1.082576 3.717009 5.568067 0.000000 15 S 3.207518 4.998541 6.018627 3.008999 0.000000 16 O 2.233228 4.013717 5.512219 2.257079 1.434649 17 O 4.234899 6.323452 7.366619 3.710319 1.423049 18 H 1.082783 2.439660 4.763321 1.803600 3.920371 19 H 2.720277 4.943476 6.017873 2.116545 2.554213 16 17 18 19 16 O 0.000000 17 O 2.583666 0.000000 18 H 2.669980 4.963384 0.000000 19 H 2.911888 2.819095 3.746833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542072 0.6791865 0.5857265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7944333629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.524037867757E-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=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-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=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016664 -0.000134857 -0.000314113 2 6 -0.000077868 -0.000057278 -0.000108113 3 6 -0.000441962 0.000057119 0.000535352 4 6 -0.000703652 0.000221123 0.000642424 5 6 -0.000571298 0.000025238 0.000166858 6 6 -0.000182616 -0.000132392 -0.000271208 7 1 -0.000165603 -0.000025747 0.000297726 8 1 0.000014973 -0.000012137 -0.000051926 9 1 0.000005837 -0.000003606 -0.000028523 10 6 -0.001585109 -0.000300599 0.002594559 11 6 -0.002242462 0.000824213 0.002521850 12 1 -0.000061528 -0.000001775 0.000004202 13 1 0.000001255 -0.000025642 -0.000057828 14 1 -0.000127662 0.000085477 -0.000015232 15 16 0.003612032 0.000539663 -0.003265624 16 8 0.002579238 0.000055319 -0.002874639 17 8 0.000383858 -0.001149308 -0.000266778 18 1 -0.000341386 0.000033708 0.000445228 19 1 -0.000079383 0.000001480 0.000045784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612032 RMS 0.001062925 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015070189 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07691 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765420 -1.143931 -0.439424 2 6 0 -1.617293 -1.557177 0.137919 3 6 0 -0.637641 -0.608165 0.680605 4 6 0 -0.945976 0.828661 0.550270 5 6 0 -2.194334 1.199474 -0.124125 6 6 0 -3.061743 0.272292 -0.581288 7 1 0 0.794389 -2.106160 1.229796 8 1 0 -3.502841 -1.851020 -0.819109 9 1 0 -1.383846 -2.615998 0.245358 10 6 0 0.533254 -1.056867 1.197598 11 6 0 -0.078817 1.790735 0.944199 12 1 0 -2.393178 2.266685 -0.231063 13 1 0 -3.995754 0.546413 -1.067269 14 1 0 0.809777 1.609731 1.534909 15 16 0 1.971828 -0.159611 -0.619112 16 8 0 1.470569 1.181436 -0.598312 17 8 0 3.214895 -0.670858 -0.154711 18 1 0 -0.225934 2.839744 0.720567 19 1 0 1.194135 -0.455050 1.809801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467941 0.000000 4 C 2.860243 2.512553 1.475305 0.000000 5 C 2.432509 2.828563 2.517627 1.466530 0.000000 6 C 1.453830 2.439396 2.871211 2.463015 1.349468 7 H 4.047766 2.703661 2.143901 3.479052 4.657552 8 H 1.089920 2.134839 3.464564 3.948854 3.391269 9 H 2.131819 1.089560 2.185785 3.485738 3.918065 10 C 3.683568 2.449098 1.356323 2.482413 3.778594 11 C 4.212423 3.771672 2.477194 1.353784 2.442605 12 H 3.437190 3.919191 3.489671 2.184671 1.090831 13 H 2.182928 3.396270 3.957908 3.463704 2.135678 14 H 4.925715 4.227476 2.782789 2.159225 3.456210 15 S 4.841765 3.925312 2.949540 3.295105 4.410105 16 O 4.834891 4.192485 3.046776 2.698774 3.695496 17 O 6.005749 4.921507 3.942551 4.478660 5.723534 18 H 4.864589 4.648469 3.472632 2.142876 2.697886 19 H 4.605610 3.451666 2.157297 2.795426 4.237835 6 7 8 9 10 6 C 0.000000 7 H 4.879223 0.000000 8 H 2.181646 4.767525 0.000000 9 H 3.441061 2.444127 2.491670 0.000000 10 C 4.225531 1.081778 4.581250 2.648192 0.000000 11 C 3.678400 4.003730 5.300526 4.648739 2.923642 12 H 2.132426 5.605039 4.304955 5.008624 4.653072 13 H 1.087978 5.937855 2.460128 4.306494 5.311502 14 H 4.610391 3.728428 6.009731 4.932717 2.702034 15 S 5.052208 2.931532 5.733486 4.247551 2.484955 16 O 4.622628 3.821974 5.829180 4.824932 3.018916 17 O 6.361422 3.136208 6.852896 5.009195 3.028025 18 H 4.040848 5.075661 5.925536 5.597472 3.998437 19 H 4.935467 1.795095 5.560709 3.709873 1.083392 11 12 13 14 15 11 C 0.000000 12 H 2.638945 0.000000 13 H 4.575668 2.495361 0.000000 14 H 1.082267 3.716068 5.567325 0.000000 15 S 3.233100 5.009068 6.025890 3.020056 0.000000 16 O 2.269622 4.030034 5.523030 2.273920 1.431817 17 O 4.256241 6.331308 7.369394 3.720281 1.422061 18 H 1.082623 2.435353 4.761015 1.802438 3.952344 19 H 2.722724 4.943863 6.017924 2.118164 2.567432 16 17 18 19 16 O 0.000000 17 O 2.582721 0.000000 18 H 2.714322 4.992969 0.000000 19 H 2.924638 2.826543 3.749492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400869 0.6759844 0.5840431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3961107629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579586628209E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-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=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000803 -0.000146754 -0.000365328 2 6 -0.000086027 -0.000035661 -0.000097122 3 6 -0.000483340 0.000084724 0.000587874 4 6 -0.000762711 0.000226628 0.000694503 5 6 -0.000641483 0.000003905 0.000223418 6 6 -0.000203847 -0.000150658 -0.000288953 7 1 -0.000168413 -0.000014250 0.000304126 8 1 0.000021170 -0.000014654 -0.000061651 9 1 0.000008408 -0.000000857 -0.000027819 10 6 -0.001606289 -0.000182970 0.002592882 11 6 -0.002223061 0.000747778 0.002478154 12 1 -0.000069623 -0.000003599 0.000013349 13 1 0.000000832 -0.000027439 -0.000061471 14 1 -0.000126710 0.000078801 0.000011117 15 16 0.003773831 0.000574484 -0.003351322 16 8 0.002585993 0.000102853 -0.002864191 17 8 0.000397644 -0.001277779 -0.000286349 18 1 -0.000331773 0.000022020 0.000434335 19 1 -0.000085402 0.000013428 0.000064447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773831 RMS 0.001080204 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011751831 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34617 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765203 -1.144987 -0.441598 2 6 0 -1.618030 -1.557359 0.137259 3 6 0 -0.640067 -0.607894 0.684292 4 6 0 -0.950094 0.830456 0.554519 5 6 0 -2.198431 1.199388 -0.122825 6 6 0 -3.062910 0.271595 -0.582953 7 1 0 0.783618 -2.106871 1.249608 8 1 0 -3.501228 -1.852183 -0.823661 9 1 0 -1.383192 -2.616023 0.243540 10 6 0 0.523547 -1.057615 1.212407 11 6 0 -0.092073 1.794393 0.958269 12 1 0 -2.398187 2.266441 -0.229776 13 1 0 -3.995916 0.544527 -1.071617 14 1 0 0.804465 1.613264 1.536315 15 16 0 1.979960 -0.158137 -0.626371 16 8 0 1.481837 1.181571 -0.610522 17 8 0 3.216692 -0.676629 -0.155961 18 1 0 -0.247921 2.844751 0.747993 19 1 0 1.189937 -0.452050 1.814205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464203 1.468721 0.000000 4 C 2.861686 2.514341 1.477095 0.000000 5 C 2.432887 2.829163 2.519167 1.467396 0.000000 6 C 1.454413 2.439561 2.872208 2.463769 1.349014 7 H 4.047162 2.703183 2.143220 3.480919 4.659134 8 H 1.089877 2.134648 3.465317 3.950218 3.391243 9 H 2.131505 1.089594 2.186111 3.487478 3.918699 10 C 3.682287 2.447865 1.354678 2.483797 3.779692 11 C 4.212506 3.773175 2.479182 1.352179 2.441217 12 H 3.437646 3.919797 3.491175 2.184981 1.090845 13 H 2.183126 3.396122 3.958916 3.464550 2.135416 14 H 4.925710 4.228321 2.783192 2.157589 3.455637 15 S 4.850215 3.935288 2.963893 3.310141 4.422147 16 O 4.845488 4.203581 3.062875 2.719355 3.712484 17 O 6.006996 4.923028 3.947827 4.487559 5.730976 18 H 4.865167 4.650675 3.475427 2.141930 2.696300 19 H 4.605641 3.452323 2.156364 2.794881 4.237967 6 7 8 9 10 6 C 0.000000 7 H 4.879667 0.000000 8 H 2.181856 4.766887 0.000000 9 H 3.441349 2.442637 2.491676 0.000000 10 C 4.225256 1.081646 4.579926 2.646317 0.000000 11 C 3.676976 4.008937 5.300484 4.650763 2.928741 12 H 2.132135 5.606988 4.304934 5.009261 4.654650 13 H 1.088019 5.938176 2.459759 4.306396 5.311231 14 H 4.609551 3.731225 6.009809 4.933963 2.705075 15 S 5.061333 2.957718 5.740395 4.255437 2.512230 16 O 4.635034 3.842063 5.837810 4.833171 3.042259 17 O 6.365127 3.152945 6.852605 5.007972 3.044767 18 H 4.039395 5.082740 5.925816 5.600301 4.004910 19 H 4.935254 1.795076 5.561091 3.710898 1.083026 11 12 13 14 15 11 C 0.000000 12 H 2.636748 0.000000 13 H 4.574123 2.495280 0.000000 14 H 1.082001 3.715198 5.566612 0.000000 15 S 3.258339 5.020362 6.033496 3.032632 0.000000 16 O 2.305178 4.046788 5.533915 2.292182 1.429404 17 O 4.277310 6.339871 7.372337 3.731788 1.421135 18 H 1.082477 2.431896 4.759147 1.801535 3.983675 19 H 2.724460 4.943954 6.017824 2.119277 2.582040 16 17 18 19 16 O 0.000000 17 O 2.582490 0.000000 18 H 2.757497 5.022030 0.000000 19 H 2.938235 2.835441 3.751418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262131 0.6727006 0.5823253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9971755261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634573403869E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-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 0.000021475 -0.000152357 -0.000406779 2 6 -0.000087666 -0.000015511 -0.000079492 3 6 -0.000516593 0.000110306 0.000622013 4 6 -0.000803937 0.000220059 0.000722251 5 6 -0.000689272 -0.000013963 0.000273492 6 6 -0.000217903 -0.000165210 -0.000294618 7 1 -0.000163076 -0.000002412 0.000296523 8 1 0.000027271 -0.000016361 -0.000069682 9 1 0.000010522 0.000001623 -0.000025682 10 6 -0.001559645 -0.000062663 0.002491978 11 6 -0.002122120 0.000654272 0.002347799 12 1 -0.000075962 -0.000005145 0.000022510 13 1 0.000000098 -0.000028504 -0.000062177 14 1 -0.000124487 0.000070078 0.000034134 15 16 0.003796041 0.000583791 -0.003306079 16 8 0.002514952 0.000141967 -0.002749665 17 8 0.000388384 -0.001355712 -0.000299040 18 1 -0.000308949 0.000012140 0.000404793 19 1 -0.000089133 0.000023601 0.000077721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796041 RMS 0.001059460 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= -0.0000084213 Current lowest Hessian eigenvalue = 0.0000446030 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009889448 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61543 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764879 -1.146070 -0.444094 2 6 0 -1.618751 -1.557438 0.136715 3 6 0 -0.642878 -0.607400 0.688245 4 6 0 -0.954678 0.832153 0.559021 5 6 0 -2.202873 1.199226 -0.121166 6 6 0 -3.064209 0.270741 -0.584700 7 1 0 0.772939 -2.106900 1.269492 8 1 0 -3.499159 -1.853509 -0.828935 9 1 0 -1.382386 -2.615908 0.241820 10 6 0 0.513988 -1.057694 1.227039 11 6 0 -0.104946 1.797692 0.971976 12 1 0 -2.403798 2.266099 -0.227818 13 1 0 -3.996152 0.542494 -1.076124 14 1 0 0.798325 1.616611 1.539029 15 16 0 1.988366 -0.156641 -0.633722 16 8 0 1.493104 1.181949 -0.622559 17 8 0 3.218493 -0.682897 -0.157301 18 1 0 -0.269041 2.849109 0.774353 19 1 0 1.185023 -0.448622 1.819451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464801 1.469383 0.000000 4 C 2.862941 2.515846 1.478590 0.000000 5 C 2.433217 2.829646 2.520442 1.468124 0.000000 6 C 1.454896 2.439678 2.873041 2.464427 1.348647 7 H 4.046693 2.702827 2.142635 3.482450 4.660456 8 H 1.089835 2.134495 3.465972 3.951403 3.391237 9 H 2.131241 1.089621 2.186384 3.488936 3.919210 10 C 3.681231 2.446860 1.353293 2.484904 3.780566 11 C 4.212627 3.774410 2.480794 1.350867 2.440168 12 H 3.438030 3.920283 3.492421 2.185238 1.090854 13 H 2.183287 3.395987 3.959760 3.465280 2.135203 14 H 4.925606 4.228868 2.783365 2.156110 3.455090 15 S 4.858833 3.945516 2.978963 3.325936 4.434814 16 O 4.856123 4.214781 3.079349 2.740460 3.729871 17 O 6.008121 4.924449 3.953585 4.497093 5.738894 18 H 4.865724 4.652522 3.477733 2.141163 2.695139 19 H 4.605626 3.452857 2.155471 2.794170 4.237834 6 7 8 9 10 6 C 0.000000 7 H 4.880052 0.000000 8 H 2.182034 4.766384 0.000000 9 H 3.441571 2.441439 2.491685 0.000000 10 C 4.225001 1.081522 4.578831 2.644792 0.000000 11 C 3.675875 4.013107 5.300494 4.652403 2.932808 12 H 2.131891 5.608628 4.304919 5.009774 4.655930 13 H 1.088055 5.938470 2.459458 4.306304 5.310981 14 H 4.608770 3.733340 6.009771 4.934822 2.707415 15 S 5.070855 2.983788 5.747208 4.263396 2.539314 16 O 4.647670 3.861996 5.846305 4.841417 3.065237 17 O 6.369022 3.169267 6.851881 5.006388 3.061244 18 H 4.038313 5.088508 5.926112 5.602638 4.010134 19 H 4.934916 1.795036 5.561404 3.711824 1.082686 11 12 13 14 15 11 C 0.000000 12 H 2.635077 0.000000 13 H 4.572934 2.495201 0.000000 14 H 1.081775 3.714454 5.565946 0.000000 15 S 3.283236 5.032447 6.041437 3.046550 0.000000 16 O 2.339967 4.064117 5.544957 2.311734 1.427316 17 O 4.298120 6.349150 7.375427 3.744661 1.420259 18 H 1.082341 2.429286 4.757740 1.800848 4.014112 19 H 2.725465 4.943749 6.017577 2.119755 2.597820 16 17 18 19 16 O 0.000000 17 O 2.582844 0.000000 18 H 2.799276 5.050341 0.000000 19 H 2.952471 2.845599 3.752541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126178 0.6693471 0.5805754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5990706780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.687470877688E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-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 0.000043747 -0.000153918 -0.000437742 2 6 -0.000085588 0.000001129 -0.000058987 3 6 -0.000540043 0.000130994 0.000641720 4 6 -0.000828289 0.000207948 0.000732141 5 6 -0.000719235 -0.000028031 0.000314435 6 6 -0.000225428 -0.000175147 -0.000290882 7 1 -0.000152242 0.000008242 0.000279281 8 1 0.000032929 -0.000017261 -0.000075857 9 1 0.000012102 0.000003668 -0.000022682 10 6 -0.001472477 0.000045736 0.002331509 11 6 -0.001980367 0.000560908 0.002170464 12 1 -0.000080687 -0.000006429 0.000030885 13 1 -0.000000792 -0.000029013 -0.000060731 14 1 -0.000120789 0.000060780 0.000052386 15 16 0.003719128 0.000573298 -0.003175581 16 8 0.002404590 0.000170885 -0.002574970 17 8 0.000363541 -0.001390974 -0.000306422 18 1 -0.000279689 0.000005350 0.000365049 19 1 -0.000090411 0.000031833 0.000085983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719128 RMS 0.001015393 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008546958 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.88470 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764422 -1.147186 -0.446915 2 6 0 -1.619457 -1.557429 0.136294 3 6 0 -0.646059 -0.606703 0.692486 4 6 0 -0.959719 0.833778 0.563786 5 6 0 -2.207677 1.198999 -0.119150 6 6 0 -3.065635 0.269741 -0.586516 7 1 0 0.762509 -2.106251 1.289166 8 1 0 -3.496607 -1.854989 -0.834951 9 1 0 -1.381439 -2.615668 0.240231 10 6 0 0.504593 -1.057139 1.241424 11 6 0 -0.117487 1.800681 0.985296 12 1 0 -2.410044 2.265666 -0.225162 13 1 0 -3.996478 0.540304 -1.080743 14 1 0 0.791440 1.619753 1.542919 15 16 0 1.997009 -0.155127 -0.641136 16 8 0 1.504439 1.182532 -0.634397 17 8 0 3.220272 -0.689633 -0.158738 18 1 0 -0.289195 2.852890 0.799405 19 1 0 1.179492 -0.444748 1.825399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465323 1.469943 0.000000 4 C 2.864032 2.517116 1.479842 0.000000 5 C 2.433511 2.830044 2.521500 1.468736 0.000000 6 C 1.455300 2.439761 2.873734 2.464997 1.348348 7 H 4.046360 2.702607 2.142134 3.483679 4.661549 8 H 1.089795 2.134374 3.466541 3.952434 3.391247 9 H 2.131021 1.089645 2.186609 3.490159 3.919631 10 C 3.680361 2.446057 1.352119 2.485753 3.781234 11 C 4.212768 3.775397 2.482061 1.349789 2.439410 12 H 3.438359 3.920680 3.493455 2.185448 1.090858 13 H 2.183420 3.395864 3.960464 3.465906 2.135029 14 H 4.925397 4.229125 2.783297 2.154766 3.454593 15 S 4.867558 3.955967 2.994708 3.342456 4.448091 16 O 4.866816 4.226118 3.096227 2.762127 3.747740 17 O 6.009073 4.925758 3.959795 4.507233 5.747272 18 H 4.866278 4.654055 3.479593 2.140545 2.694378 19 H 4.605571 3.453295 2.154613 2.793299 4.237463 6 7 8 9 10 6 C 0.000000 7 H 4.880391 0.000000 8 H 2.182186 4.766034 0.000000 9 H 3.441745 2.440550 2.491703 0.000000 10 C 4.224749 1.081405 4.577937 2.643581 0.000000 11 C 3.675044 4.016323 5.300536 4.653691 2.935936 12 H 2.131688 5.609986 4.304912 5.010194 4.656932 13 H 1.088087 5.938744 2.459210 4.306223 5.310737 14 H 4.608042 3.734747 6.009613 4.935300 2.709046 15 S 5.080734 3.009475 5.753861 4.271414 2.566117 16 O 4.660586 3.881578 5.854675 4.849700 3.087801 17 O 6.373070 3.184939 6.850678 5.004451 3.077406 18 H 4.037580 5.093037 5.926444 5.604534 4.014200 19 H 4.934464 1.794996 5.561667 3.712683 1.082375 11 12 13 14 15 11 C 0.000000 12 H 2.633864 0.000000 13 H 4.572050 2.495129 0.000000 14 H 1.081585 3.713868 5.565336 0.000000 15 S 3.307803 5.045334 6.049691 3.061649 0.000000 16 O 2.374059 4.082135 5.556237 2.332431 1.425483 17 O 4.318694 6.359140 7.378639 3.758740 1.419428 18 H 1.082212 2.427461 4.756780 1.800336 4.043520 19 H 2.725781 4.943270 6.017197 2.119563 2.614576 16 17 18 19 16 O 0.000000 17 O 2.583667 0.000000 18 H 2.839544 5.077782 0.000000 19 H 2.967191 2.856843 3.752882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993177 0.6659361 0.5787942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2027570909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000482 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) = -0.737424074833E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-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=9.27D-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 0.000065650 -0.000152669 -0.000457779 2 6 -0.000081471 0.000013942 -0.000038305 3 6 -0.000553112 0.000146067 0.000648880 4 6 -0.000837368 0.000193802 0.000728490 5 6 -0.000734690 -0.000038821 0.000345479 6 6 -0.000227429 -0.000180663 -0.000280211 7 1 -0.000138249 0.000016865 0.000256211 8 1 0.000037886 -0.000017428 -0.000080045 9 1 0.000013173 0.000005256 -0.000019294 10 6 -0.001363419 0.000134815 0.002139818 11 6 -0.001823345 0.000477501 0.001972715 12 1 -0.000083899 -0.000007530 0.000037985 13 1 -0.000001696 -0.000029077 -0.000057849 14 1 -0.000115873 0.000052113 0.000065458 15 16 0.003574527 0.000546940 -0.002993809 16 8 0.002278304 0.000190909 -0.002369971 17 8 0.000329367 -0.001391629 -0.000309336 18 1 -0.000248822 0.000001650 0.000321502 19 1 -0.000089533 0.000037958 0.000090061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574527 RMS 0.000958074 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007519877 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15396 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763813 -1.148339 -0.450053 2 6 0 -1.620147 -1.557345 0.135999 3 6 0 -0.649590 -0.605822 0.697020 4 6 0 -0.965203 0.835353 0.568816 5 6 0 -2.212851 1.198710 -0.116785 6 6 0 -3.067183 0.268603 -0.588382 7 1 0 0.752450 -2.104960 1.308395 8 1 0 -3.493562 -1.856613 -0.841698 9 1 0 -1.380360 -2.615316 0.238795 10 6 0 0.495383 -1.056000 1.255498 11 6 0 -0.129749 1.803423 0.998207 12 1 0 -2.416944 2.265147 -0.221803 13 1 0 -3.996907 0.537949 -1.085434 14 1 0 0.783893 1.622718 1.547833 15 16 0 2.005849 -0.153610 -0.648584 16 8 0 1.515911 1.183296 -0.646006 17 8 0 3.222006 -0.696798 -0.160278 18 1 0 -0.308375 2.856189 0.823006 19 1 0 1.173436 -0.440447 1.831927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465774 1.470416 0.000000 4 C 2.864984 2.518192 1.480890 0.000000 5 C 2.433777 2.830378 2.522380 1.469253 0.000000 6 C 1.455642 2.439820 2.874305 2.465488 1.348105 7 H 4.046155 2.702520 2.141707 3.484645 4.662444 8 H 1.089757 2.134276 3.467032 3.953333 3.391272 9 H 2.130839 1.089664 2.186792 3.491187 3.919984 10 C 3.679646 2.445424 1.351119 2.486375 3.781721 11 C 4.212915 3.776169 2.483024 1.348895 2.438892 12 H 3.438649 3.921014 3.494315 2.185621 1.090857 13 H 2.183529 3.395753 3.961046 3.466442 2.134886 14 H 4.925092 4.229124 2.783011 2.153544 3.454158 15 S 4.876329 3.966598 3.011063 3.359652 4.461952 16 O 4.877598 4.237630 3.113528 2.784382 3.766163 17 O 6.009816 4.926943 3.966420 4.517940 5.756085 18 H 4.866838 4.655321 3.481066 2.140050 2.693970 19 H 4.605484 3.453657 2.153785 2.792292 4.236893 6 7 8 9 10 6 C 0.000000 7 H 4.880692 0.000000 8 H 2.182318 4.765836 0.000000 9 H 3.441886 2.439956 2.491730 0.000000 10 C 4.224493 1.081295 4.577216 2.642644 0.000000 11 C 3.674432 4.018701 5.300599 4.654674 2.938246 12 H 2.131520 5.611096 4.304914 5.010546 4.657691 13 H 1.088115 5.939005 2.459003 4.306156 5.310490 14 H 4.607366 3.735493 6.009345 4.935434 2.710024 15 S 5.090927 3.034559 5.760299 4.279468 2.592556 16 O 4.673835 3.900665 5.862949 4.858056 3.109927 17 O 6.377238 3.199785 6.848967 5.002173 3.093205 18 H 4.037157 5.096465 5.926818 5.606052 4.017250 19 H 4.933913 1.794971 5.561895 3.713489 1.082096 11 12 13 14 15 11 C 0.000000 12 H 2.633035 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.081428 3.713446 5.564788 0.000000 15 S 3.332069 5.059015 6.058232 3.077786 0.000000 16 O 2.407528 4.100939 5.567830 2.354118 1.423855 17 O 4.339062 6.369824 7.381952 3.773883 1.418638 18 H 1.082090 2.426318 4.756222 1.799965 4.071868 19 H 2.725498 4.942558 6.016702 2.118751 2.632133 16 17 18 19 16 O 0.000000 17 O 2.584849 0.000000 18 H 2.878296 5.104327 0.000000 19 H 2.982279 2.869013 3.752532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863187 0.6624799 0.5769819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8088412273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.784026226302E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-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 0.000085392 -0.000149389 -0.000466941 2 6 -0.000076149 0.000023436 -0.000019408 3 6 -0.000555920 0.000155903 0.000644547 4 6 -0.000833130 0.000179486 0.000714264 5 6 -0.000738257 -0.000047104 0.000366802 6 6 -0.000225131 -0.000182374 -0.000264638 7 1 -0.000122956 0.000023175 0.000230390 8 1 0.000041942 -0.000016980 -0.000082165 9 1 0.000013820 0.000006442 -0.000015888 10 6 -0.001245235 0.000202235 0.001936736 11 6 -0.001666623 0.000408447 0.001772158 12 1 -0.000085711 -0.000008539 0.000043561 13 1 -0.000002518 -0.000028788 -0.000054096 14 1 -0.000110175 0.000044808 0.000073660 15 16 0.003386697 0.000508357 -0.002785414 16 8 0.002149651 0.000204005 -0.002154694 17 8 0.000290612 -0.001365493 -0.000308356 18 1 -0.000219408 0.000000384 0.000278554 19 1 -0.000086903 0.000041989 0.000090927 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386697 RMS 0.000894358 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716050 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42323 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763046 -1.149533 -0.453484 2 6 0 -1.620819 -1.557196 0.135827 3 6 0 -0.653439 -0.604773 0.701830 4 6 0 -0.971103 0.836899 0.574102 5 6 0 -2.218393 1.198365 -0.114081 6 6 0 -3.068845 0.267335 -0.590281 7 1 0 0.742845 -2.103084 1.326989 8 1 0 -3.490031 -1.858368 -0.849132 9 1 0 -1.379155 -2.614863 0.237523 10 6 0 0.486376 -1.054341 1.269209 11 6 0 -0.141790 1.805987 1.010696 12 1 0 -2.424500 2.264541 -0.217755 13 1 0 -3.997445 0.535428 -1.090159 14 1 0 0.775763 1.625569 1.553608 15 16 0 2.014846 -0.152107 -0.656044 16 8 0 1.527587 1.184227 -0.657364 17 8 0 3.223675 -0.704351 -0.161919 18 1 0 -0.326649 2.859115 0.845105 19 1 0 1.166944 -0.435764 1.838928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470814 0.000000 4 C 2.865816 2.519109 1.481770 0.000000 5 C 2.434022 2.830665 2.523113 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465910 1.347906 7 H 4.046062 2.702549 2.141347 3.485392 4.663173 8 H 1.089722 2.134198 3.467454 3.954119 3.391310 9 H 2.130689 1.089680 2.186940 3.492056 3.920288 10 C 3.679059 2.444931 1.350262 2.486806 3.782056 11 C 4.213064 3.776762 2.483737 1.348149 2.438567 12 H 3.438907 3.921301 3.495034 2.185764 1.090853 13 H 2.183619 3.395655 3.961523 3.466900 2.134769 14 H 4.924711 4.228913 2.782547 2.152434 3.453790 15 S 4.885093 3.977360 3.027948 3.377466 4.476361 16 O 4.888509 4.249354 3.131262 2.807239 3.785197 17 O 6.010326 4.927994 3.973410 4.529165 5.765303 18 H 4.867404 4.656367 3.482218 2.139654 2.693850 19 H 4.605371 3.453953 2.152986 2.791183 4.236170 6 7 8 9 10 6 C 0.000000 7 H 4.880962 0.000000 8 H 2.182433 4.765777 0.000000 9 H 3.442002 2.439619 2.491767 0.000000 10 C 4.224230 1.081192 4.576641 2.641933 0.000000 11 C 3.673993 4.020381 5.300677 4.655404 2.939881 12 H 2.131382 5.611993 4.304925 5.010850 4.658244 13 H 1.088141 5.939251 2.458826 4.306103 5.310239 14 H 4.606742 3.735678 6.008991 4.935283 2.710451 15 S 5.101389 3.058875 5.766479 4.287525 2.618558 16 O 4.687470 3.919169 5.871171 4.866524 3.131611 17 O 6.381495 3.213692 6.846741 4.999566 3.108605 18 H 4.036991 5.098965 5.927232 5.607260 4.019454 19 H 4.933286 1.794964 5.562094 3.714242 1.081846 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081299 3.713179 5.564299 0.000000 15 S 3.356074 5.073468 6.067026 3.094838 0.000000 16 O 2.440456 4.120598 5.579805 2.376640 1.422396 17 O 4.359263 6.381169 7.385341 3.789965 1.417886 18 H 1.081975 2.425731 4.755998 1.799701 4.099207 19 H 2.724739 4.941667 6.016119 2.117433 2.650337 16 17 18 19 16 O 0.000000 17 O 2.586292 0.000000 18 H 2.915622 5.130028 0.000000 19 H 2.997650 2.881956 3.751630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736202 0.6589903 0.5751382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4176740174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.827161446733E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=9.44D-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=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101664 -0.000144623 -0.000465722 2 6 -0.000069949 0.000030373 -0.000003665 3 6 -0.000549162 0.000161365 0.000629783 4 6 -0.000817754 0.000165965 0.000691666 5 6 -0.000732150 -0.000053563 0.000378986 6 6 -0.000219826 -0.000181053 -0.000245726 7 1 -0.000107719 0.000027291 0.000204104 8 1 0.000044976 -0.000016064 -0.000082258 9 1 0.000014165 0.000007307 -0.000012754 10 6 -0.001126439 0.000249045 0.001735626 11 6 -0.001519058 0.000354346 0.001580081 12 1 -0.000086251 -0.000009514 0.000047530 13 1 -0.000003221 -0.000028222 -0.000049871 14 1 -0.000104132 0.000039140 0.000077749 15 16 0.003174514 0.000461299 -0.002567728 16 8 0.002025817 0.000211929 -0.001942205 17 8 0.000250647 -0.001319841 -0.000303972 18 1 -0.000193073 0.000000699 0.000238899 19 1 -0.000083048 0.000044120 0.000089477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174514 RMS 0.000828843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100147 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69251 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762120 -1.150765 -0.457172 2 6 0 -1.621466 -1.556990 0.135768 3 6 0 -0.657567 -0.603571 0.706885 4 6 0 -0.977387 0.838428 0.579622 5 6 0 -2.224293 1.197963 -0.111061 6 6 0 -3.070618 0.265944 -0.592192 7 1 0 0.733744 -2.100692 1.344816 8 1 0 -3.486040 -1.860242 -0.857174 9 1 0 -1.377827 -2.614319 0.236412 10 6 0 0.477585 -1.052231 1.282515 11 6 0 -0.153667 1.808443 1.022764 12 1 0 -2.432697 2.263847 -0.213057 13 1 0 -3.998100 0.532741 -1.094885 14 1 0 0.767117 1.628383 1.560091 15 16 0 2.023956 -0.150639 -0.663493 16 8 0 1.539524 1.185312 -0.668448 17 8 0 3.225265 -0.712245 -0.163657 18 1 0 -0.344138 2.861770 0.865729 19 1 0 1.160096 -0.430760 1.846312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466494 1.471150 0.000000 4 C 2.866549 2.519895 1.482513 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456182 2.439889 2.875148 2.466273 1.347743 7 H 4.046058 2.702669 2.141044 3.485960 4.663762 8 H 1.089688 2.134135 3.467818 3.954812 3.391357 9 H 2.130567 1.089694 2.187059 3.492794 3.920552 10 C 3.678574 2.444550 1.349524 2.487086 3.782270 11 C 4.213212 3.777213 2.484252 1.347524 2.438388 12 H 3.439141 3.921552 3.495636 2.185884 1.090846 13 H 2.183693 3.395567 3.961911 3.467293 2.134671 14 H 4.924279 4.228548 2.781960 2.151428 3.453482 15 S 4.893807 3.988200 3.045267 3.395828 4.491272 16 O 4.899595 4.261319 3.149421 2.830698 3.804886 17 O 6.010593 4.928899 3.980708 4.540852 5.774889 18 H 4.867971 4.657236 3.483111 2.139340 2.693948 19 H 4.605239 3.454192 2.152221 2.790013 4.235343 6 7 8 9 10 6 C 0.000000 7 H 4.881202 0.000000 8 H 2.182535 4.765831 0.000000 9 H 3.442098 2.439488 2.491811 0.000000 10 C 4.223963 1.081097 4.576186 2.641402 0.000000 11 C 3.673689 4.021512 5.300767 4.655936 2.940988 12 H 2.131268 5.612711 4.304942 5.011115 4.658632 13 H 1.088165 5.939482 2.458674 4.306062 5.309983 14 H 4.606167 3.735433 6.008578 4.934919 2.710455 15 S 5.112075 3.082314 5.772375 4.295541 2.644065 16 O 4.701538 3.937047 5.879397 4.875131 3.152867 17 O 6.385816 3.226601 6.844010 4.996638 3.123579 18 H 4.037021 5.100724 5.927676 5.608218 4.020988 19 H 4.932610 1.794979 5.562269 3.714938 1.081626 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081196 3.713042 5.563867 0.000000 15 S 3.379869 5.088654 6.076040 3.112699 0.000000 16 O 2.472931 4.141154 5.592224 2.399856 1.421079 17 O 4.379343 6.393129 7.388787 3.806881 1.417173 18 H 1.081867 2.425566 4.756030 1.799520 4.125652 19 H 2.723644 4.940655 6.015476 2.115756 2.669053 16 17 18 19 16 O 0.000000 17 O 2.587907 0.000000 18 H 2.951676 5.154984 0.000000 19 H 3.013249 2.895537 3.750336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612180 0.6554786 0.5732629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0294356333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.866894834496E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-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 0.000113711 -0.000138791 -0.000455133 2 6 -0.000062924 0.000035447 0.000008112 3 6 -0.000534087 0.000163419 0.000605985 4 6 -0.000793559 0.000153672 0.000662525 5 6 -0.000718266 -0.000058660 0.000382798 6 6 -0.000212753 -0.000177486 -0.000224606 7 1 -0.000093405 0.000029581 0.000178906 8 1 0.000046938 -0.000014835 -0.000080496 9 1 0.000014338 0.000007932 -0.000010097 10 6 -0.001012487 0.000278266 0.001544945 11 6 -0.001384968 0.000313477 0.001403193 12 1 -0.000085663 -0.000010475 0.000049925 13 1 -0.000003826 -0.000027455 -0.000045429 14 1 -0.000098095 0.000035023 0.000078706 15 16 0.002952256 0.000409513 -0.002352384 16 8 0.001909987 0.000215993 -0.001740621 17 8 0.000211657 -0.001261133 -0.000296697 18 1 -0.000170413 0.000001825 0.000203889 19 1 -0.000078443 0.000044690 0.000086479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952256 RMS 0.000764519 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96178 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761046 -1.152034 -0.461068 2 6 0 -1.622076 -1.556730 0.135805 3 6 0 -0.661927 -0.602228 0.712139 4 6 0 -0.984019 0.839953 0.585346 5 6 0 -2.230532 1.197503 -0.107751 6 6 0 -3.072502 0.264438 -0.594092 7 1 0 0.725165 -2.097858 1.361794 8 1 0 -3.481632 -1.862222 -0.865713 9 1 0 -1.376369 -2.613688 0.235440 10 6 0 0.469022 -1.049736 1.295393 11 6 0 -0.165439 1.810854 1.034428 12 1 0 -2.441504 2.263061 -0.207771 13 1 0 -3.998880 0.529889 -1.099572 14 1 0 0.758008 1.631242 1.567147 15 16 0 2.033143 -0.149226 -0.670914 16 8 0 1.551774 1.186547 -0.679244 17 8 0 3.226763 -0.720438 -0.165485 18 1 0 -0.360993 2.864248 0.884966 19 1 0 1.152961 -0.425496 1.854006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471435 0.000000 4 C 2.867197 2.520574 1.483141 0.000000 5 C 2.434462 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466587 1.347609 7 H 4.046118 2.702852 2.140790 3.486390 4.664237 8 H 1.089655 2.134084 3.468132 3.955426 3.391412 9 H 2.130466 1.089706 2.187153 3.493424 3.920785 10 C 3.678173 2.444254 1.348886 2.487251 3.782392 11 C 4.213358 3.777556 2.484620 1.346995 2.438315 12 H 3.439352 3.921774 3.496142 2.185985 1.090838 13 H 2.183755 3.395487 3.962226 3.467632 2.134589 14 H 4.923822 4.228085 2.781303 2.150519 3.453229 15 S 4.902439 3.999061 3.062915 3.414664 4.506634 16 O 4.910904 4.273546 3.167986 2.854744 3.825253 17 O 6.010615 4.929645 3.988246 4.552939 5.784799 18 H 4.868530 4.657963 3.483804 2.139089 2.694198 19 H 4.605092 3.454379 2.151491 2.788825 4.234459 6 7 8 9 10 6 C 0.000000 7 H 4.881414 0.000000 8 H 2.182624 4.765968 0.000000 9 H 3.442180 2.439507 2.491862 0.000000 10 C 4.223694 1.081008 4.575826 2.641006 0.000000 11 C 3.673485 4.022234 5.300864 4.656319 2.941703 12 H 2.131172 5.613282 4.304964 5.011350 4.658893 13 H 1.088187 5.939694 2.458542 4.306030 5.309728 14 H 4.605639 3.734894 6.008132 4.934414 2.710167 15 S 5.122951 3.104815 5.777979 4.303466 2.669036 16 O 4.716085 3.954293 5.887694 4.883897 3.173720 17 O 6.390181 3.238496 6.840800 4.993391 3.138110 18 H 4.037190 5.101921 5.928135 5.608980 4.022020 19 H 4.931909 1.795014 5.562419 3.715568 1.081432 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494917 0.000000 14 H 1.081113 3.713005 5.563483 0.000000 15 S 3.403508 5.104517 6.085247 3.131286 0.000000 16 O 2.505046 4.162624 5.605143 2.423653 1.419885 17 O 4.399348 6.405646 7.392276 3.824548 1.416500 18 H 1.081767 2.425701 4.756242 1.799400 4.151346 19 H 2.722342 4.939579 6.014802 2.113871 2.688171 16 17 18 19 16 O 0.000000 17 O 2.589619 0.000000 18 H 2.986656 5.179326 0.000000 19 H 3.029041 2.909637 3.748802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491064 0.6519547 0.5713560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6442070189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.903397085659E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-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 0.000121297 -0.000132257 -0.000436643 2 6 -0.000055069 0.000039171 0.000015668 3 6 -0.000512336 0.000162946 0.000574952 4 6 -0.000762815 0.000142732 0.000628489 5 6 -0.000698243 -0.000062651 0.000379142 6 6 -0.000204972 -0.000172382 -0.000202098 7 1 -0.000080478 0.000030499 0.000155733 8 1 0.000047847 -0.000013443 -0.000077171 9 1 0.000014450 0.000008385 -0.000008039 10 6 -0.000906576 0.000293726 0.001369487 11 6 -0.001265713 0.000283030 0.001244867 12 1 -0.000084097 -0.000011406 0.000050851 13 1 -0.000004378 -0.000026559 -0.000040923 14 1 -0.000092312 0.000032152 0.000077522 15 16 0.002730382 0.000356452 -0.002146682 16 8 0.001803010 0.000217083 -0.001554550 17 8 0.000174870 -0.001194774 -0.000287091 18 1 -0.000151375 0.000003197 0.000173943 19 1 -0.000073490 0.000044097 0.000082543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730382 RMS 0.000703234 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379490 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.23106 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759842 -1.153338 -0.465115 2 6 0 -1.622637 -1.556418 0.135912 3 6 0 -0.666471 -0.600754 0.717536 4 6 0 -0.990958 0.841484 0.591234 5 6 0 -2.237086 1.196986 -0.104192 6 6 0 -3.074498 0.262823 -0.595954 7 1 0 0.717107 -2.094648 1.377888 8 1 0 -3.476865 -1.864297 -0.874624 9 1 0 -1.374768 -2.612974 0.234573 10 6 0 0.460690 -1.046915 1.307828 11 6 0 -0.177162 1.813269 1.045716 12 1 0 -2.450874 2.262179 -0.201979 13 1 0 -3.999797 0.526877 -1.104177 14 1 0 0.748477 1.634216 1.574672 15 16 0 2.042371 -0.147883 -0.678294 16 8 0 1.564377 1.187923 -0.689746 17 8 0 3.228157 -0.728890 -0.167393 18 1 0 -0.377368 2.866623 0.902946 19 1 0 1.145597 -0.420031 1.861950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867776 2.521164 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456585 2.439911 2.875694 2.466861 1.347497 7 H 4.046220 2.703072 2.140578 3.486715 4.664619 8 H 1.089625 2.134042 3.468404 3.955973 3.391470 9 H 2.130382 1.089717 2.187229 3.493966 3.920988 10 C 3.677836 2.444020 1.348331 2.487336 3.782445 11 C 4.213503 3.777821 2.484881 1.346545 2.438315 12 H 3.439544 3.921968 3.496568 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467926 2.134518 14 H 4.923362 4.227571 2.780621 2.149700 3.453019 15 S 4.910971 4.009886 3.080789 3.433895 4.522391 16 O 4.922482 4.286044 3.186925 2.879351 3.846307 17 O 6.010401 4.930212 3.995953 4.565361 5.794987 18 H 4.869072 4.658576 3.484345 2.138889 2.694544 19 H 4.604934 3.454518 2.150798 2.787652 4.233556 6 7 8 9 10 6 C 0.000000 7 H 4.881597 0.000000 8 H 2.182704 4.766159 0.000000 9 H 3.442247 2.439626 2.491916 0.000000 10 C 4.223429 1.080927 4.575538 2.640706 0.000000 11 C 3.673352 4.022670 5.300966 4.656592 2.942144 12 H 2.131091 5.613736 4.304987 5.011557 4.659059 13 H 1.088207 5.939884 2.458428 4.306007 5.309476 14 H 4.605157 3.734185 6.007675 4.933828 2.709703 15 S 5.133985 3.126356 5.783303 4.311246 2.693447 16 O 4.731148 3.970926 5.896130 4.892827 3.194202 17 O 6.394577 3.249394 6.837152 4.989817 3.152188 18 H 4.037448 5.102711 5.928596 5.609592 4.022692 19 H 4.931204 1.795066 5.562543 3.716126 1.081263 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081047 3.713041 5.563141 0.000000 15 S 3.427048 5.120989 6.094627 3.150539 0.000000 16 O 2.536896 4.184995 5.618609 2.447949 1.418798 17 O 4.419321 6.418651 7.395798 3.842899 1.415866 18 H 1.081675 2.426034 4.756569 1.799325 4.176447 19 H 2.720948 4.938487 6.014119 2.111910 2.707602 16 17 18 19 16 O 0.000000 17 O 2.591368 0.000000 18 H 3.020774 5.203186 0.000000 19 H 3.045003 2.924155 3.747160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372803 0.6484271 0.5694180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2620280881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000473 0.000107 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) = -0.936894099607E-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=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124617 -0.000125324 -0.000412024 2 6 -0.000046433 0.000041884 0.000019239 3 6 -0.000485733 0.000160645 0.000538718 4 6 -0.000727612 0.000133116 0.000591157 5 6 -0.000673476 -0.000065646 0.000369075 6 6 -0.000197267 -0.000166351 -0.000178884 7 1 -0.000069112 0.000030487 0.000135036 8 1 0.000047782 -0.000012017 -0.000072652 9 1 0.000014577 0.000008719 -0.000006610 10 6 -0.000810278 0.000299205 0.001211448 11 6 -0.001160912 0.000260010 0.001106099 12 1 -0.000081715 -0.000012263 0.000050479 13 1 -0.000004929 -0.000025591 -0.000036454 14 1 -0.000086923 0.000030156 0.000075051 15 16 0.002516118 0.000304961 -0.001954798 16 8 0.001704464 0.000215873 -0.001386146 17 8 0.000140890 -0.001125051 -0.000275711 18 1 -0.000135550 0.000004465 0.000148876 19 1 -0.000068507 0.000042724 0.000078101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516118 RMS 0.000646034 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244611 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.50035 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758531 -1.154674 -0.469253 2 6 0 -1.623132 -1.556056 0.136061 3 6 0 -0.671150 -0.599158 0.723017 4 6 0 -0.998163 0.843026 0.597244 5 6 0 -2.243924 1.196411 -0.100428 6 6 0 -3.076611 0.261105 -0.597751 7 1 0 0.709555 -2.091121 1.393100 8 1 0 -3.471803 -1.866459 -0.883769 9 1 0 -1.373006 -2.612180 0.233761 10 6 0 0.452590 -1.043818 1.319822 11 6 0 -0.188885 1.815727 1.056667 12 1 0 -2.460749 2.261200 -0.195781 13 1 0 -4.000869 0.523707 -1.108655 14 1 0 0.738550 1.637356 1.582594 15 16 0 2.051615 -0.146624 -0.685624 16 8 0 1.577360 1.189437 -0.699952 17 8 0 3.229436 -0.737565 -0.169370 18 1 0 -0.393407 2.868951 0.919821 19 1 0 1.138047 -0.414408 1.870099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868295 2.521680 1.484133 0.000000 5 C 2.434841 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467101 1.347403 7 H 4.046345 2.703308 2.140400 3.486963 4.664925 8 H 1.089595 2.134007 3.468641 3.956463 3.391531 9 H 2.130312 1.089728 2.187289 3.494435 3.921166 10 C 3.677551 2.443830 1.347847 2.487365 3.782449 11 C 4.213644 3.778029 2.485070 1.346161 2.438362 12 H 3.439718 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134458 14 H 4.922914 4.227041 2.779949 2.148964 3.452846 15 S 4.919399 4.020626 3.098791 3.453448 4.538485 16 O 4.934372 4.298813 3.206198 2.904486 3.868034 17 O 6.009964 4.930582 4.003759 4.578053 5.805402 18 H 4.869589 4.659097 3.484774 2.138728 2.694942 19 H 4.604768 3.454615 2.150145 2.786521 4.232664 6 7 8 9 10 6 C 0.000000 7 H 4.881752 0.000000 8 H 2.182776 4.766378 0.000000 9 H 3.442303 2.439801 2.491972 0.000000 10 C 4.223171 1.080854 4.575305 2.640472 0.000000 11 C 3.673270 4.022915 5.301070 4.656789 2.942403 12 H 2.131020 5.614095 4.305012 5.011738 4.659157 13 H 1.088226 5.940050 2.458328 4.305988 5.309231 14 H 4.604717 3.733401 6.007223 4.933211 2.709153 15 S 5.145159 3.146949 5.788371 4.318827 2.717287 16 O 4.746755 3.986980 5.904772 4.901915 3.214346 17 O 6.398991 3.259330 6.833109 4.985898 3.165811 18 H 4.037755 5.103217 5.929044 5.610088 4.023117 19 H 4.930512 1.795132 5.562640 3.716611 1.081116 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.080995 3.713127 5.562834 0.000000 15 S 3.450542 5.137994 6.104167 3.170415 0.000000 16 O 2.568574 4.208228 5.632661 2.472700 1.417808 17 O 4.439300 6.432068 7.399350 3.861883 1.415272 18 H 1.081589 2.426486 4.756960 1.799283 4.201103 19 H 2.719545 4.937416 6.013443 2.109975 2.727276 16 17 18 19 16 O 0.000000 17 O 2.593108 0.000000 18 H 3.054235 5.226690 0.000000 19 H 3.061124 2.939009 3.745507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257353 0.6449030 0.5674499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8829353141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.967634352065E-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 0.000124166 -0.000118245 -0.000383155 2 6 -0.000037223 0.000043788 0.000019468 3 6 -0.000456053 0.000157059 0.000499368 4 6 -0.000689750 0.000124665 0.000552003 5 6 -0.000645186 -0.000067696 0.000353823 6 6 -0.000190094 -0.000159879 -0.000155616 7 1 -0.000059285 0.000029903 0.000116931 8 1 0.000046875 -0.000010651 -0.000067335 9 1 0.000014754 0.000008974 -0.000005764 10 6 -0.000724065 0.000297887 0.001071195 11 6 -0.001069204 0.000241848 0.000986264 12 1 -0.000078678 -0.000012998 0.000049022 13 1 -0.000005506 -0.000024597 -0.000032102 14 1 -0.000081993 0.000028690 0.000071940 15 16 0.002314101 0.000257178 -0.001778713 16 8 0.001613440 0.000212788 -0.001235891 17 8 0.000109816 -0.001055060 -0.000263129 18 1 -0.000122416 0.000005454 0.000128193 19 1 -0.000063698 0.000040894 0.000073498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314101 RMS 0.000593401 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230715 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76963 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757140 -1.156039 -0.473422 2 6 0 -1.623548 -1.555644 0.136221 3 6 0 -0.675919 -0.597448 0.728526 4 6 0 -1.005596 0.844585 0.603332 5 6 0 -2.251011 1.195778 -0.096510 6 6 0 -3.078847 0.259289 -0.599456 7 1 0 0.702484 -2.087323 1.407459 8 1 0 -3.466517 -1.868698 -0.893016 9 1 0 -1.371062 -2.611306 0.232952 10 6 0 0.444718 -1.040485 1.331383 11 6 0 -0.200649 1.818250 1.067330 12 1 0 -2.471059 2.260122 -0.189286 13 1 0 -4.002112 0.520384 -1.112960 14 1 0 0.728241 1.640689 1.590873 15 16 0 2.060852 -0.145453 -0.692896 16 8 0 1.590740 1.191081 -0.709868 17 8 0 3.230591 -0.746435 -0.171403 18 1 0 -0.409233 2.871267 0.935750 19 1 0 1.130346 -0.408661 1.878421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868763 2.522133 1.484526 0.000000 5 C 2.435010 2.831643 2.525324 1.471113 0.000000 6 C 1.456892 2.439897 2.876038 2.467314 1.347323 7 H 4.046480 2.703545 2.140251 3.487153 4.665170 8 H 1.089567 2.133978 3.468849 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677304 2.443671 1.347422 2.487359 3.782420 11 C 4.213782 3.778197 2.485209 1.345830 2.438438 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183887 3.395278 3.962850 3.468411 2.134405 14 H 4.922488 4.226520 2.779310 2.148304 3.452702 15 S 4.927728 4.031237 3.116834 3.473252 4.554859 16 O 4.946609 4.311846 3.225764 2.930104 3.890408 17 O 6.009319 4.930732 4.011595 4.590952 5.815992 18 H 4.870075 4.659545 3.485118 2.138596 2.695361 19 H 4.604594 3.454673 2.149533 2.785449 4.231802 6 7 8 9 10 6 C 0.000000 7 H 4.881881 0.000000 8 H 2.182841 4.766608 0.000000 9 H 3.442347 2.440003 2.492028 0.000000 10 C 4.222921 1.080787 4.575111 2.640282 0.000000 11 C 3.673222 4.023038 5.301173 4.656933 2.942547 12 H 2.130957 5.614379 4.305035 5.011895 4.659205 13 H 1.088244 5.940191 2.458242 4.305972 5.308995 14 H 4.604316 3.732610 6.006787 4.932595 2.708582 15 S 5.156457 3.166625 5.793222 4.326160 2.740561 16 O 4.762926 4.002500 5.913682 4.911143 3.234186 17 O 6.403415 3.268350 6.828722 4.981612 3.178981 18 H 4.038085 5.103532 5.929472 5.610495 4.023377 19 H 4.929841 1.795209 5.562707 3.717022 1.080989 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.080953 3.713245 5.562557 0.000000 15 S 3.474034 5.155446 6.113863 3.190887 0.000000 16 O 2.600163 4.232264 5.647328 2.497892 1.416904 17 O 4.459314 6.445814 7.402929 3.881461 1.414717 18 H 1.081511 2.427001 4.757379 1.799265 4.225447 19 H 2.718188 4.936389 6.012787 2.108129 2.747142 16 17 18 19 16 O 0.000000 17 O 2.594808 0.000000 18 H 3.087227 5.249941 0.000000 19 H 3.077398 2.954133 3.743910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144672 0.6413883 0.5654532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5069830723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.995868542856E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-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=2.43D-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 0.000120644 -0.000111208 -0.000351861 2 6 -0.000027731 0.000045023 0.000017229 3 6 -0.000424897 0.000152556 0.000458827 4 6 -0.000650706 0.000117189 0.000512400 5 6 -0.000614431 -0.000068847 0.000334704 6 6 -0.000183595 -0.000153321 -0.000132951 7 1 -0.000050886 0.000029003 0.000101316 8 1 0.000045287 -0.000009406 -0.000061590 9 1 0.000014973 0.000009177 -0.000005391 10 6 -0.000647674 0.000292192 0.000948022 11 6 -0.000988861 0.000226610 0.000883742 12 1 -0.000075150 -0.000013563 0.000046726 13 1 -0.000006108 -0.000023607 -0.000027949 14 1 -0.000077530 0.000027494 0.000068621 15 16 0.002126879 0.000214463 -0.001618979 16 8 0.001528909 0.000208182 -0.001103180 17 8 0.000081519 -0.000986879 -0.000249858 18 1 -0.000111444 0.000006107 0.000111254 19 1 -0.000059197 0.000038834 0.000068918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126879 RMS 0.000545442 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308486 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03892 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755695 -1.157432 -0.477567 2 6 0 -1.623870 -1.555185 0.136365 3 6 0 -0.680739 -0.595633 0.734014 4 6 0 -1.013218 0.846161 0.609458 5 6 0 -2.258310 1.195089 -0.092490 6 6 0 -3.081211 0.257380 -0.601044 7 1 0 0.695868 -2.083291 1.421011 8 1 0 -3.461071 -1.871008 -0.902243 9 1 0 -1.368915 -2.610355 0.232097 10 6 0 0.437066 -1.036947 1.342527 11 6 0 -0.212486 1.820848 1.077755 12 1 0 -2.481731 2.258947 -0.182605 13 1 0 -4.003543 0.516913 -1.117049 14 1 0 0.717560 1.644227 1.599494 15 16 0 2.070067 -0.144373 -0.700107 16 8 0 1.604521 1.192851 -0.719505 17 8 0 3.231610 -0.755476 -0.173482 18 1 0 -0.424944 2.873595 0.950888 19 1 0 1.122516 -0.402811 1.886889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869187 2.522534 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457018 2.439879 2.876157 2.467504 1.347254 7 H 4.046615 2.703774 2.140126 3.487303 4.665365 8 H 1.089540 2.133954 3.469030 3.957302 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677089 2.443533 1.347047 2.487330 3.782369 11 C 4.213916 3.778336 2.485316 1.345544 2.438533 12 H 3.440015 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395215 3.962981 3.468613 2.134358 14 H 4.922090 4.226024 2.778717 2.147713 3.452583 15 S 4.935969 4.041688 3.134847 3.493245 4.571455 16 O 4.959218 4.325127 3.245582 2.956162 3.913389 17 O 6.008482 4.930641 4.019399 4.603998 5.826704 18 H 4.870530 4.659932 3.485399 2.138488 2.695783 19 H 4.604413 3.454698 2.148960 2.784443 4.230982 6 7 8 9 10 6 C 0.000000 7 H 4.881985 0.000000 8 H 2.182900 4.766835 0.000000 9 H 3.442381 2.440213 2.492084 0.000000 10 C 4.222681 1.080728 4.574946 2.640120 0.000000 11 C 3.673198 4.023087 5.301274 4.657040 2.942621 12 H 2.130900 5.614601 4.305057 5.012029 4.659220 13 H 1.088262 5.940309 2.458167 4.305957 5.308767 14 H 4.603952 3.731852 6.006374 4.932000 2.708026 15 S 5.167871 3.185430 5.797898 4.333204 2.763283 16 O 4.779668 4.017532 5.922909 4.920491 3.253756 17 O 6.407839 3.276505 6.824037 4.976936 3.191705 18 H 4.038419 5.103719 5.929876 5.610833 4.023529 19 H 4.929198 1.795295 5.562745 3.717366 1.080879 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.080921 3.713384 5.562307 0.000000 15 S 3.497561 5.173260 6.123714 3.211936 0.000000 16 O 2.631736 4.257027 5.662624 2.523528 1.416078 17 O 4.479378 6.459806 7.406533 3.901598 1.414200 18 H 1.081439 2.427544 4.757803 1.799263 4.249588 19 H 2.716908 4.935419 6.012156 2.106408 2.767163 16 17 18 19 16 O 0.000000 17 O 2.596447 0.000000 18 H 3.119910 5.273021 0.000000 19 H 3.093825 2.969474 3.742402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034714 0.6378878 0.5634301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1342506820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.102183745797E-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=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114864 -0.000104378 -0.000319748 2 6 -0.000018386 0.000045677 0.000013492 3 6 -0.000393537 0.000147417 0.000418735 4 6 -0.000611608 0.000110490 0.000473489 5 6 -0.000582162 -0.000069174 0.000313070 6 6 -0.000177665 -0.000146871 -0.000111573 7 1 -0.000043750 0.000027955 0.000087972 8 1 0.000043193 -0.000008313 -0.000055732 9 1 0.000015202 0.000009343 -0.000005352 10 6 -0.000580450 0.000283792 0.000840601 11 6 -0.000918099 0.000212999 0.000796406 12 1 -0.000071291 -0.000013933 0.000043848 13 1 -0.000006714 -0.000022639 -0.000024063 14 1 -0.000073493 0.000026393 0.000065326 15 16 0.001955505 0.000177477 -0.001475285 16 8 0.001449908 0.000202357 -0.000986729 17 8 0.000055725 -0.000921712 -0.000236336 18 1 -0.000102178 0.000006440 0.000097405 19 1 -0.000055063 0.000036682 0.000064473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955505 RMS 0.000502023 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448536 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.30821 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754219 -1.158851 -0.481641 2 6 0 -1.624088 -1.554680 0.136472 3 6 0 -0.685576 -0.593721 0.739438 4 6 0 -1.020996 0.847755 0.615586 5 6 0 -2.265782 1.194347 -0.088416 6 6 0 -3.083707 0.255384 -0.602499 7 1 0 0.689677 -2.079054 1.433810 8 1 0 -3.455529 -1.873383 -0.911350 9 1 0 -1.366551 -2.609327 0.231153 10 6 0 0.429626 -1.033231 1.353276 11 6 0 -0.224418 1.823522 1.087989 12 1 0 -2.492692 2.257678 -0.175839 13 1 0 -4.005173 0.513299 -1.120891 14 1 0 0.706513 1.647964 1.608451 15 16 0 2.079249 -0.143380 -0.707257 16 8 0 1.618698 1.194739 -0.728877 17 8 0 3.232481 -0.764666 -0.175593 18 1 0 -0.440615 2.875944 0.965372 19 1 0 1.114577 -0.396875 1.895483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869571 2.522888 1.485159 0.000000 5 C 2.435310 2.831871 2.525783 1.471474 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 4.046746 2.703991 2.140021 3.487421 4.665519 8 H 1.089514 2.133934 3.469189 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495513 3.921565 10 C 3.676897 2.443412 1.346715 2.487288 3.782301 11 C 4.214045 3.778454 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468793 2.134318 14 H 4.921724 4.225560 2.778173 2.147185 3.452487 15 S 4.944138 4.051957 3.152776 3.513372 4.588222 16 O 4.972214 4.338640 3.265611 2.982610 3.936925 17 O 6.007464 4.930291 4.027118 4.617134 5.837485 18 H 4.870953 4.660270 3.485631 2.138397 2.696196 19 H 4.604227 3.454695 2.148427 2.783507 4.230209 6 7 8 9 10 6 C 0.000000 7 H 4.882068 0.000000 8 H 2.182954 4.767055 0.000000 9 H 3.442407 2.440420 2.492139 0.000000 10 C 4.222451 1.080675 4.574802 2.639979 0.000000 11 C 3.673192 4.023092 5.301371 4.657122 2.942651 12 H 2.130849 5.614775 4.305078 5.012143 4.659208 13 H 1.088278 5.940405 2.458102 4.305942 5.308549 14 H 4.603623 3.731146 6.005987 4.931437 2.707506 15 S 5.179392 3.203422 5.802442 4.339936 2.785478 16 O 4.796975 4.032123 5.932491 4.929937 3.273088 17 O 6.412252 3.283846 6.819095 4.971851 3.203992 18 H 4.038749 5.103822 5.930253 5.611117 4.023610 19 H 4.928584 1.795385 5.562755 3.717651 1.080784 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.080896 3.713537 5.562082 0.000000 15 S 3.521150 5.191352 6.133719 3.233547 0.000000 16 O 2.663353 4.282431 5.678552 2.549627 1.415322 17 O 4.499501 6.473960 7.410156 3.922258 1.413720 18 H 1.081373 2.428093 4.758220 1.799274 4.273608 19 H 2.715717 4.934512 6.011552 2.104820 2.787312 16 17 18 19 16 O 0.000000 17 O 2.598015 0.000000 18 H 3.152412 5.295986 0.000000 19 H 3.110407 2.984986 3.740999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927418 0.6344055 0.5613831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7648411089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.104576510720E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-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=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107601 -0.000097837 -0.000288128 2 6 -0.000009569 0.000045833 0.000009151 3 6 -0.000363007 0.000141813 0.000380404 4 6 -0.000573297 0.000104387 0.000436219 5 6 -0.000549183 -0.000068790 0.000290127 6 6 -0.000172049 -0.000140647 -0.000092027 7 1 -0.000037713 0.000026850 0.000076627 8 1 0.000040772 -0.000007373 -0.000050014 9 1 0.000015390 0.000009479 -0.000005495 10 6 -0.000521513 0.000273745 0.000747312 11 6 -0.000855254 0.000200223 0.000721944 12 1 -0.000067241 -0.000014101 0.000040617 13 1 -0.000007267 -0.000021697 -0.000020530 14 1 -0.000069835 0.000025296 0.000062159 15 16 0.001799887 0.000146338 -0.001346821 16 8 0.001375658 0.000195584 -0.000884883 17 8 0.000032159 -0.000860123 -0.000222929 18 1 -0.000094230 0.000006499 0.000086039 19 1 -0.000051308 0.000034520 0.000060227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799887 RMS 0.000462860 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632628 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.57750 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752735 -1.160293 -0.485608 2 6 0 -1.624199 -1.554131 0.136528 3 6 0 -0.690406 -0.591721 0.744772 4 6 0 -1.028899 0.849366 0.621689 5 6 0 -2.273391 1.193553 -0.084331 6 6 0 -3.086331 0.253305 -0.603810 7 1 0 0.683881 -2.074638 1.445919 8 1 0 -3.449941 -1.875816 -0.920254 9 1 0 -1.363964 -2.608225 0.230096 10 6 0 0.422385 -1.029359 1.363655 11 6 0 -0.236460 1.826268 1.098074 12 1 0 -2.503869 2.256320 -0.169081 13 1 0 -4.007003 0.509550 -1.124469 14 1 0 0.695110 1.651883 1.617748 15 16 0 2.088393 -0.142467 -0.714348 16 8 0 1.633259 1.196738 -0.737998 17 8 0 3.233192 -0.773986 -0.177727 18 1 0 -0.456295 2.878316 0.979322 19 1 0 1.106542 -0.390865 1.904186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457229 2.439827 2.876317 2.467826 1.347143 7 H 4.046870 2.704193 2.139934 3.487516 4.665640 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346420 2.487236 3.782223 11 C 4.214171 3.778556 2.485470 1.345080 2.438749 12 H 3.440257 3.922596 3.497873 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468955 2.134281 14 H 4.921390 4.225131 2.777679 2.146712 3.452411 15 S 4.952253 4.062034 3.170581 3.533587 4.605109 16 O 4.985604 4.352368 3.285820 3.009402 3.960961 17 O 6.006276 4.929668 4.034706 4.630308 5.848281 18 H 4.871346 4.660567 3.485825 2.138320 2.696594 19 H 4.604036 3.454670 2.147931 2.782638 4.229483 6 7 8 9 10 6 C 0.000000 7 H 4.882131 0.000000 8 H 2.183004 4.767262 0.000000 9 H 3.442426 2.440617 2.492193 0.000000 10 C 4.222231 1.080628 4.574673 2.639852 0.000000 11 C 3.673198 4.023070 5.301465 4.657185 2.942654 12 H 2.130803 5.614907 4.305097 5.012237 4.659177 13 H 1.088294 5.940481 2.458047 4.305928 5.308341 14 H 4.603329 3.730498 6.005628 4.930911 2.707028 15 S 5.191013 3.220666 5.806895 4.346344 2.807179 16 O 4.814831 4.046321 5.942452 4.939463 3.292213 17 O 6.416638 3.290427 6.813930 4.966347 3.215852 18 H 4.039068 5.103868 5.930605 5.611357 4.023644 19 H 4.927999 1.795479 5.562740 3.717884 1.080703 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.080876 3.713701 5.561883 0.000000 15 S 3.544818 5.209642 6.143873 3.255703 0.000000 16 O 2.695054 4.308389 5.695098 2.576202 1.414630 17 O 4.519676 6.488197 7.413785 3.943403 1.413274 18 H 1.081311 2.428635 4.758625 1.799294 4.297567 19 H 2.714617 4.933669 6.010976 2.103364 2.807570 16 17 18 19 16 O 0.000000 17 O 2.599508 0.000000 18 H 3.184827 5.318870 0.000000 19 H 3.127147 3.000631 3.739702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822699 0.6309449 0.5593154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3988704073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.106785518764E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-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 0.000099589 -0.000091640 -0.000257987 2 6 -0.000001654 0.000045558 0.000004968 3 6 -0.000334005 0.000135863 0.000344733 4 6 -0.000536346 0.000098709 0.000401254 5 6 -0.000516173 -0.000067824 0.000266892 6 6 -0.000166426 -0.000134656 -0.000074750 7 1 -0.000032618 0.000025731 0.000067012 8 1 0.000038179 -0.000006573 -0.000044606 9 1 0.000015484 0.000009590 -0.000005691 10 6 -0.000469960 0.000262687 0.000666521 11 6 -0.000798859 0.000187867 0.000658104 12 1 -0.000063123 -0.000014083 0.000037238 13 1 -0.000007720 -0.000020779 -0.000017396 14 1 -0.000066483 0.000024154 0.000059127 15 16 0.001659281 0.000120780 -0.001232514 16 8 0.001305493 0.000188120 -0.000795821 17 8 0.000010549 -0.000802233 -0.000209929 18 1 -0.000087296 0.000006340 0.000076635 19 1 -0.000047911 0.000032390 0.000056209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659281 RMS 0.000427586 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848540 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.84680 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751259 -1.161757 -0.489441 2 6 0 -1.624202 -1.553541 0.136531 3 6 0 -0.695211 -0.589644 0.749998 4 6 0 -1.036901 0.850989 0.627748 5 6 0 -2.281102 1.192711 -0.080271 6 6 0 -3.089076 0.251150 -0.604977 7 1 0 0.678446 -2.070067 1.457398 8 1 0 -3.444349 -1.878302 -0.928899 9 1 0 -1.361160 -2.607052 0.228916 10 6 0 0.415331 -1.025352 1.373690 11 6 0 -0.248615 1.829073 1.108047 12 1 0 -2.515199 2.254879 -0.162404 13 1 0 -4.009026 0.505674 -1.127783 14 1 0 0.683364 1.655962 1.627381 15 16 0 2.097493 -0.141624 -0.721387 16 8 0 1.648185 1.198843 -0.746883 17 8 0 3.233731 -0.783419 -0.179875 18 1 0 -0.472014 2.880705 0.992833 19 1 0 1.098423 -0.384793 1.912985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526101 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.046985 2.704382 2.139860 3.487593 4.665734 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187452 3.496035 3.921745 10 C 3.676569 2.443204 1.346157 2.487180 3.782137 11 C 4.214292 3.778646 2.485526 1.344890 2.438865 12 H 3.440361 3.922666 3.498020 2.186462 1.090757 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.921088 4.224738 2.777232 2.146290 3.452353 15 S 4.960330 4.071922 3.188243 3.553853 4.622075 16 O 4.999381 4.366298 3.306183 3.036494 3.985437 17 O 6.004921 4.928764 4.042128 4.643472 5.859044 18 H 4.871713 4.660829 3.485988 2.138254 2.696975 19 H 4.603843 3.454627 2.147470 2.781834 4.228803 6 7 8 9 10 6 C 0.000000 7 H 4.882178 0.000000 8 H 2.183051 4.767456 0.000000 9 H 3.442439 2.440803 2.492246 0.000000 10 C 4.222020 1.080586 4.574557 2.639736 0.000000 11 C 3.673215 4.023031 5.301556 4.657234 2.942640 12 H 2.130760 5.615006 4.305116 5.012316 4.659132 13 H 1.088310 5.940539 2.457999 4.305913 5.308140 14 H 4.603067 3.729907 6.005298 4.930423 2.706592 15 S 5.202723 3.237235 5.811294 4.352436 2.828426 16 O 4.833207 4.060175 5.952802 4.949058 3.311163 17 O 6.420975 3.296302 6.808565 4.960420 3.227301 18 H 4.039377 5.103873 5.930934 5.611562 4.023644 19 H 4.927444 1.795574 5.562702 3.718074 1.080633 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.080861 3.713871 5.561710 0.000000 15 S 3.568571 5.228061 6.154164 3.278382 0.000000 16 O 2.726867 4.334811 5.712233 2.603261 1.413994 17 O 4.539888 6.502442 7.417400 3.964987 1.412859 18 H 1.081255 2.429163 4.759016 1.799319 4.321503 19 H 2.713602 4.932887 6.010428 2.102028 2.827930 16 17 18 19 16 O 0.000000 17 O 2.600926 0.000000 18 H 3.217221 5.341684 0.000000 19 H 3.144048 3.016372 3.738506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720446 0.6275089 0.5572303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0364591379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.108828965362E-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=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-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 0.000091419 -0.000085817 -0.000229977 2 6 0.000005071 0.000044903 0.000001485 3 6 -0.000307004 0.000129644 0.000312306 4 6 -0.000501102 0.000093324 0.000368960 5 6 -0.000483681 -0.000066429 0.000244146 6 6 -0.000160500 -0.000128847 -0.000059987 7 1 -0.000028329 0.000024616 0.000058873 8 1 0.000035550 -0.000005891 -0.000039619 9 1 0.000015451 0.000009665 -0.000005839 10 6 -0.000424894 0.000250996 0.000596680 11 6 -0.000747642 0.000175732 0.000602850 12 1 -0.000059033 -0.000013908 0.000033868 13 1 -0.000008026 -0.000019879 -0.000014695 14 1 -0.000063372 0.000022953 0.000056195 15 16 0.001532534 0.000100314 -0.001131165 16 8 0.001238869 0.000180202 -0.000717712 17 8 -0.000009324 -0.000747906 -0.000197554 18 1 -0.000081143 0.000006021 0.000068752 19 1 -0.000044843 0.000030305 0.000052431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532534 RMS 0.000395798 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096172 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.11609 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749801 -1.163242 -0.493124 2 6 0 -1.624104 -1.552915 0.136483 3 6 0 -0.699981 -0.587501 0.755110 4 6 0 -1.044979 0.852620 0.633751 5 6 0 -2.288883 1.191822 -0.076264 6 6 0 -3.091929 0.248924 -0.606007 7 1 0 0.673340 -2.065362 1.468314 8 1 0 -3.438784 -1.880833 -0.937251 9 1 0 -1.358153 -2.605813 0.227622 10 6 0 0.408449 -1.021230 1.383415 11 6 0 -0.260878 1.831924 1.117933 12 1 0 -2.526623 2.253362 -0.155864 13 1 0 -4.011226 0.501683 -1.130846 14 1 0 0.671295 1.660172 1.637344 15 16 0 2.106551 -0.140837 -0.728383 16 8 0 1.663451 1.201047 -0.755545 17 8 0 3.234084 -0.792947 -0.182029 18 1 0 -0.487786 2.883104 1.005980 19 1 0 1.090231 -0.378673 1.921870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870533 2.523739 1.485833 0.000000 5 C 2.435681 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 4.047092 2.704556 2.139799 3.487654 4.665805 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676426 2.443112 1.345921 2.487119 3.782045 11 C 4.214411 3.778725 2.485572 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.920819 4.224379 2.776827 2.145912 3.452312 15 S 4.968381 4.081635 3.205757 3.574144 4.639082 16 O 5.013534 4.380416 3.326679 3.063844 4.010294 17 O 6.003398 4.927575 4.049359 4.656583 5.869724 18 H 4.872057 4.661063 3.486124 2.138196 2.697339 19 H 4.603649 3.454572 2.147043 2.781089 4.228168 6 7 8 9 10 6 C 0.000000 7 H 4.882211 0.000000 8 H 2.183094 4.767636 0.000000 9 H 3.442447 2.440977 2.492298 0.000000 10 C 4.221817 1.080549 4.574451 2.639629 0.000000 11 C 3.673242 4.022980 5.301644 4.657272 2.942613 12 H 2.130720 5.615077 4.305133 5.012381 4.659075 13 H 1.088324 5.940582 2.457957 4.305899 5.307947 14 H 4.602837 3.729367 6.004999 4.929971 2.706195 15 S 5.214507 3.253209 5.815664 4.358237 2.849269 16 O 4.852066 4.073733 5.963540 4.958720 3.329970 17 O 6.425239 3.301527 6.803016 4.954083 3.238355 18 H 4.039674 5.103849 5.931242 5.611737 4.023620 19 H 4.926916 1.795670 5.562646 3.718227 1.080574 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.080849 3.714048 5.561563 0.000000 15 S 3.592408 5.246548 6.164576 3.301554 0.000000 16 O 2.758799 4.361617 5.729915 2.630795 1.413410 17 O 4.560111 6.516627 7.420973 3.986954 1.412474 18 H 1.081202 2.429674 4.759393 1.799347 4.345436 19 H 2.712665 4.932162 6.009906 2.100798 2.848388 16 17 18 19 16 O 0.000000 17 O 2.602273 0.000000 18 H 3.249631 5.364422 0.000000 19 H 3.161115 3.032181 3.737403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620520 0.6240999 0.5551314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6777169092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.110722869934E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-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 0.000083520 -0.000080360 -0.000204460 2 6 0.000010464 0.000043917 -0.000000969 3 6 -0.000282255 0.000123202 0.000283374 4 6 -0.000467753 0.000088106 0.000339485 5 6 -0.000452083 -0.000064735 0.000222409 6 6 -0.000154068 -0.000123165 -0.000047799 7 1 -0.000024729 0.000023508 0.000051988 8 1 0.000032987 -0.000005299 -0.000035108 9 1 0.000015264 0.000009698 -0.000005871 10 6 -0.000385529 0.000238883 0.000536401 11 6 -0.000700551 0.000163766 0.000554405 12 1 -0.000055044 -0.000013611 0.000030620 13 1 -0.000008158 -0.000018991 -0.000012426 14 1 -0.000060434 0.000021698 0.000053318 15 16 0.001418342 0.000084345 -0.001041539 16 8 0.001175340 0.000172032 -0.000648797 17 8 -0.000027662 -0.000696862 -0.000185979 18 1 -0.000075583 0.000005594 0.000062043 19 1 -0.000042067 0.000028272 0.000048904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418342 RMS 0.000367094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377493 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38538 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748369 -1.164745 -0.496650 2 6 0 -1.623915 -1.552258 0.136397 3 6 0 -0.704710 -0.585304 0.760116 4 6 0 -1.053115 0.854251 0.639693 5 6 0 -2.296705 1.190890 -0.072331 6 6 0 -3.094874 0.246634 -0.606916 7 1 0 0.668525 -2.060546 1.478731 8 1 0 -3.433264 -1.883405 -0.945296 9 1 0 -1.354967 -2.604515 0.226235 10 6 0 0.401719 -1.017015 1.392864 11 6 0 -0.273241 1.834807 1.127749 12 1 0 -2.538092 2.251773 -0.149502 13 1 0 -4.013576 0.497587 -1.133687 14 1 0 0.658931 1.664487 1.647615 15 16 0 2.115566 -0.140093 -0.735351 16 8 0 1.679034 1.203346 -0.763992 17 8 0 3.234240 -0.802555 -0.184185 18 1 0 -0.503607 2.885501 1.018814 19 1 0 1.081971 -0.372520 1.930837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 4.047191 2.704718 2.139748 3.487703 4.665857 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921877 10 C 3.676294 2.443028 1.345708 2.487056 3.781948 11 C 4.214527 3.778797 2.485610 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.920581 4.224051 2.776460 2.145574 3.452287 15 S 4.976420 4.091195 3.223134 3.594441 4.656098 16 O 5.028043 4.394715 3.347299 3.091413 4.035474 17 O 6.001702 4.926104 4.056381 4.669603 5.880279 18 H 4.872379 4.661271 3.486237 2.138145 2.697684 19 H 4.603457 3.454506 2.146648 2.780398 4.227574 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183134 4.767804 0.000000 9 H 3.442451 2.441141 2.492349 0.000000 10 C 4.221621 1.080516 4.574353 2.639530 0.000000 11 C 3.673277 4.022920 5.301731 4.657299 2.942575 12 H 2.130684 5.615126 4.305150 5.012435 4.659009 13 H 1.088339 5.940611 2.457921 4.305884 5.307760 14 H 4.602636 3.728872 6.004729 4.929552 2.705829 15 S 5.226350 3.268673 5.820028 4.363785 2.869767 16 O 4.871361 4.087043 5.974653 4.968452 3.348666 17 O 6.429399 3.306164 6.797288 4.947355 3.249038 18 H 4.039960 5.103802 5.931532 5.611886 4.023576 19 H 4.926416 1.795764 5.562576 3.718351 1.080524 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.080839 3.714228 5.561440 0.000000 15 S 3.616320 5.265053 6.175087 3.325180 0.000000 16 O 2.790843 4.388730 5.748094 2.658780 1.412873 17 O 4.580313 6.530692 7.424471 4.009240 1.412115 18 H 1.081153 2.430165 4.759756 1.799377 4.369369 19 H 2.711797 4.931489 6.009410 2.099661 2.868954 16 17 18 19 16 O 0.000000 17 O 2.603551 0.000000 18 H 3.282067 5.387064 0.000000 19 H 3.178355 3.048033 3.736381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522753 0.6207200 0.5530225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227331111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.112481179885E-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=6.11D-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=2.18D-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=1.33D-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 0.000076184 -0.000075265 -0.000181563 2 6 0.000014462 0.000042633 -0.000002268 3 6 -0.000259813 0.000116557 0.000257960 4 6 -0.000436345 0.000082984 0.000312762 5 6 -0.000421661 -0.000062867 0.000202004 6 6 -0.000147010 -0.000117543 -0.000038082 7 1 -0.000021722 0.000022407 0.000046177 8 1 0.000030559 -0.000004773 -0.000031081 9 1 0.000014917 0.000009677 -0.000005754 10 6 -0.000351186 0.000226481 0.000484475 11 6 -0.000656727 0.000151976 0.000511278 12 1 -0.000051200 -0.000013227 0.000027563 13 1 -0.000008104 -0.000018105 -0.000010574 14 1 -0.000057608 0.000020401 0.000050447 15 16 0.001315379 0.000072284 -0.000962409 16 8 0.001114526 0.000163777 -0.000587468 17 8 -0.000044618 -0.000648790 -0.000175327 18 1 -0.000070477 0.000005102 0.000056226 19 1 -0.000039556 0.000026290 0.000045634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315379 RMS 0.000341088 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703219 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65468 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746964 -1.166265 -0.500020 2 6 0 -1.623649 -1.551574 0.136291 3 6 0 -0.709402 -0.583065 0.765028 4 6 0 -1.061292 0.855877 0.645573 5 6 0 -2.304543 1.189917 -0.068485 6 6 0 -3.097889 0.244286 -0.607722 7 1 0 0.663962 -2.055642 1.488718 8 1 0 -3.427799 -1.886009 -0.953033 9 1 0 -1.351630 -2.603165 0.224789 10 6 0 0.395121 -1.012728 1.402077 11 6 0 -0.285687 1.837705 1.137502 12 1 0 -2.549566 2.250119 -0.143343 13 1 0 -4.016046 0.493400 -1.136345 14 1 0 0.646303 1.668877 1.658164 15 16 0 2.124544 -0.139376 -0.742306 16 8 0 1.694905 1.205735 -0.772229 17 8 0 3.234185 -0.812225 -0.186341 18 1 0 -0.519466 2.887885 1.031369 19 1 0 1.073647 -0.366351 1.939886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.047282 2.704868 2.139706 3.487742 4.665893 8 H 1.089399 2.133876 3.469738 3.959019 3.391969 9 H 2.130020 1.089802 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778860 2.485639 1.344450 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.920370 4.223753 2.776125 2.145272 3.452276 15 S 4.984454 4.100632 3.240395 3.614732 4.673100 16 O 5.042884 4.409191 3.368034 3.119165 4.060922 17 O 5.999823 4.924356 4.063188 4.682496 5.890668 18 H 4.872682 4.661457 3.486331 2.138099 2.698013 19 H 4.603267 3.454435 2.146281 2.779758 4.227019 6 7 8 9 10 6 C 0.000000 7 H 4.882239 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441293 2.492399 0.000000 10 C 4.221433 1.080487 4.574263 2.639439 0.000000 11 C 3.673320 4.022852 5.301816 4.657318 2.942528 12 H 2.130651 5.615155 4.305165 5.012478 4.658935 13 H 1.088352 5.940627 2.457891 4.305869 5.307579 14 H 4.602464 3.728413 6.004488 4.929163 2.705491 15 S 5.238236 3.283724 5.824400 4.369132 2.889987 16 O 4.891045 4.100159 5.986123 4.978267 3.367287 17 O 6.433424 3.310280 6.791381 4.940263 3.259380 18 H 4.040235 5.103737 5.931805 5.612013 4.023515 19 H 4.925942 1.795856 5.562496 3.718450 1.080482 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.080832 3.714411 5.561342 0.000000 15 S 3.640294 5.283535 6.185670 3.349213 0.000000 16 O 2.822978 4.416081 5.766711 2.687169 1.412377 17 O 4.600455 6.544584 7.427853 4.031773 1.411781 18 H 1.081108 2.430637 4.760106 1.799408 4.393292 19 H 2.710991 4.930865 6.008938 2.098605 2.889646 16 17 18 19 16 O 0.000000 17 O 2.604766 0.000000 18 H 3.314519 5.409577 0.000000 19 H 3.195776 3.063914 3.735433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426959 0.6173705 0.5509070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9715681980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000486 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) = -0.114115950913E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069557 -0.000070518 -0.000161239 2 6 0.000017121 0.000041081 -0.000002431 3 6 -0.000239645 0.000109741 0.000235907 4 6 -0.000406835 0.000077876 0.000288594 5 6 -0.000392562 -0.000060924 0.000183075 6 6 -0.000139332 -0.000111932 -0.000030620 7 1 -0.000019227 0.000021302 0.000041284 8 1 0.000028310 -0.000004293 -0.000027520 9 1 0.000014420 0.000009594 -0.000005483 10 6 -0.000321284 0.000213873 0.000439850 11 6 -0.000615479 0.000140424 0.000472258 12 1 -0.000047529 -0.000012789 0.000024736 13 1 -0.000007875 -0.000017218 -0.000009092 14 1 -0.000054844 0.000019083 0.000047545 15 16 0.001222431 0.000063512 -0.000892567 16 8 0.001056117 0.000155620 -0.000532315 17 8 -0.000060341 -0.000603375 -0.000165703 18 1 -0.000065725 0.000004580 0.000051097 19 1 -0.000037280 0.000024364 0.000042625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222431 RMS 0.000317431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083587 at pt 71 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92398 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745585 -1.167800 -0.503240 2 6 0 -1.623322 -1.550872 0.136184 3 6 0 -0.714062 -0.580798 0.769866 4 6 0 -1.069498 0.857489 0.651395 5 6 0 -2.312375 1.188904 -0.064736 6 6 0 -3.100954 0.241886 -0.608448 7 1 0 0.659607 -2.050674 1.498350 8 1 0 -3.422393 -1.888640 -0.960477 9 1 0 -1.348179 -2.601772 0.223322 10 6 0 0.388630 -1.008390 1.411099 11 6 0 -0.298194 1.840604 1.147191 12 1 0 -2.561009 2.248405 -0.137400 13 1 0 -4.018599 0.489134 -1.138860 14 1 0 0.633454 1.673314 1.668947 15 16 0 2.133489 -0.138670 -0.749268 16 8 0 1.711040 1.208212 -0.780253 17 8 0 3.233906 -0.821944 -0.188498 18 1 0 -0.535339 2.890244 1.043660 19 1 0 1.065256 -0.360183 1.949027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.047365 2.705007 2.139671 3.487772 4.665917 8 H 1.089378 2.133871 3.469812 3.959225 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921973 10 C 3.676059 2.442877 1.345341 2.486925 3.781748 11 C 4.214752 3.778916 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.920186 4.223479 2.775818 2.145001 3.452277 15 S 4.992495 4.109984 3.257575 3.635013 4.690069 16 O 5.058030 4.423841 3.388885 3.147064 4.086588 17 O 5.997749 4.922339 4.069775 4.695232 5.900853 18 H 4.872967 4.661623 3.486407 2.138058 2.698325 19 H 4.603083 3.454359 2.145941 2.779164 4.226500 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441436 2.492448 0.000000 10 C 4.221251 1.080461 4.574178 2.639353 0.000000 11 C 3.673368 4.022778 5.301900 4.657328 2.942472 12 H 2.130621 5.615170 4.305180 5.012514 4.658856 13 H 1.088366 5.940632 2.457864 4.305855 5.307404 14 H 4.602317 3.727985 6.004272 4.928799 2.705173 15 S 5.250148 3.298465 5.828793 4.374336 2.910006 16 O 4.911068 4.113135 5.997925 4.988182 3.385871 17 O 6.437278 3.313948 6.785286 4.932838 3.269415 18 H 4.040500 5.103657 5.932063 5.612121 4.023441 19 H 4.925492 1.795946 5.562408 3.718528 1.080446 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.080825 3.714595 5.561264 0.000000 15 S 3.664309 5.301964 6.196298 3.373597 0.000000 16 O 2.855167 4.443609 5.785709 2.715897 1.411918 17 O 4.620493 6.558254 7.431080 4.054475 1.411469 18 H 1.081065 2.431090 4.760443 1.799439 4.417189 19 H 2.710240 4.930285 6.008491 2.097619 2.910496 16 17 18 19 16 O 0.000000 17 O 2.605922 0.000000 18 H 3.346955 5.431921 0.000000 19 H 3.213389 3.079818 3.734551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332936 0.6140526 0.5487882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6242499031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.115637583427E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 0.000063682 -0.000066088 -0.000143341 2 6 0.000018561 0.000039282 -0.000001570 3 6 -0.000221606 0.000102768 0.000216922 4 6 -0.000379129 0.000072751 0.000266702 5 6 -0.000364862 -0.000058968 0.000165638 6 6 -0.000131114 -0.000106335 -0.000025089 7 1 -0.000017180 0.000020189 0.000037186 8 1 0.000026254 -0.000003842 -0.000024387 9 1 0.000013794 0.000009442 -0.000005070 10 6 -0.000295351 0.000201125 0.000401638 11 6 -0.000576279 0.000129178 0.000436380 12 1 -0.000044042 -0.000012322 0.000022150 13 1 -0.000007491 -0.000016329 -0.000007932 14 1 -0.000052107 0.000017761 0.000044606 15 16 0.001138364 0.000057550 -0.000830887 16 8 0.000999897 0.000147665 -0.000482155 17 8 -0.000074926 -0.000560375 -0.000157164 18 1 -0.000061242 0.000004053 0.000046486 19 1 -0.000035222 0.000022494 0.000039888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138364 RMS 0.000295820 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537582 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.19328 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744230 -1.169349 -0.506318 2 6 0 -1.622951 -1.550158 0.136098 3 6 0 -0.718699 -0.578517 0.774656 4 6 0 -1.077720 0.859079 0.657161 5 6 0 -2.320182 1.187851 -0.061089 6 6 0 -3.104046 0.239441 -0.609118 7 1 0 0.655412 -2.045666 1.507703 8 1 0 -3.417042 -1.891292 -0.967647 9 1 0 -1.344647 -2.600347 0.221874 10 6 0 0.382216 -1.004025 1.419981 11 6 0 -0.310736 1.843488 1.156804 12 1 0 -2.572394 2.246634 -0.131681 13 1 0 -4.021200 0.484803 -1.141277 14 1 0 0.620428 1.677773 1.679913 15 16 0 2.142411 -0.137956 -0.756260 16 8 0 1.727412 1.210777 -0.788057 17 8 0 3.233392 -0.831697 -0.190660 18 1 0 -0.551196 2.892567 1.055687 19 1 0 1.056790 -0.354036 1.958277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.047441 2.705137 2.139641 3.487794 4.665930 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187504 3.496906 3.922012 10 C 3.675953 2.442808 1.345182 2.486858 3.781646 11 C 4.214861 3.778965 2.485674 1.344235 2.439466 12 H 3.440759 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 H 4.920023 4.223227 2.775534 2.144758 3.452288 15 S 5.000550 4.119292 3.274713 3.655281 4.706990 16 O 5.073456 4.438666 3.409854 3.175077 4.112423 17 O 5.995466 4.920064 4.076145 4.707782 5.910799 18 H 4.873235 4.661771 3.486468 2.138019 2.698621 19 H 4.602903 3.454281 2.145626 2.778612 4.226014 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768235 0.000000 9 H 3.442445 2.441570 2.492497 0.000000 10 C 4.221075 1.080439 4.574098 2.639273 0.000000 11 C 3.673421 4.022696 5.301981 4.657331 2.942409 12 H 2.130592 5.615171 4.305194 5.012543 4.658772 13 H 1.088379 5.940628 2.457840 4.305841 5.307233 14 H 4.602191 3.727583 6.004078 4.928458 2.704874 15 S 5.262070 3.313012 5.833214 4.379462 2.929912 16 O 4.931379 4.126029 6.010033 4.998217 3.404457 17 O 6.440928 3.317249 6.778992 4.925114 3.279187 18 H 4.040754 5.103564 5.932306 5.612211 4.023356 19 H 4.925067 1.796033 5.562316 3.718590 1.080416 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.080819 3.714779 5.561205 0.000000 15 S 3.688341 5.320315 6.206945 3.398270 0.000000 16 O 2.887361 4.471259 5.805027 2.744881 1.411494 17 O 4.640379 6.571663 7.434107 4.077262 1.411176 18 H 1.081024 2.431525 4.760768 1.799468 4.441029 19 H 2.709538 4.929745 6.008067 2.096698 2.931548 16 17 18 19 16 O 0.000000 17 O 2.607021 0.000000 18 H 3.379329 5.454047 0.000000 19 H 3.231211 3.095754 3.733727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240474 0.6107668 0.5466691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2807718023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.117055090613E-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=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-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 0.000058522 -0.000061970 -0.000127628 2 6 0.000018953 0.000037268 0.000000129 3 6 -0.000205532 0.000095653 0.000200704 4 6 -0.000353106 0.000067580 0.000246744 5 6 -0.000338593 -0.000057057 0.000149662 6 6 -0.000122494 -0.000100746 -0.000021163 7 1 -0.000015531 0.000019065 0.000033777 8 1 0.000024397 -0.000003409 -0.000021643 9 1 0.000013063 0.000009222 -0.000004545 10 6 -0.000272974 0.000188299 0.000369068 11 6 -0.000538735 0.000118319 0.000402909 12 1 -0.000040746 -0.000011841 0.000019802 13 1 -0.000006983 -0.000015441 -0.000007036 14 1 -0.000049365 0.000016452 0.000041624 15 16 0.001062270 0.000053896 -0.000776298 16 8 0.000945705 0.000140056 -0.000436029 17 8 -0.000088504 -0.000519573 -0.000149767 18 1 -0.000056977 0.000003549 0.000042275 19 1 -0.000033368 0.000020679 0.000037415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062270 RMS 0.000276002 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070069 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.46258 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742896 -1.170911 -0.509266 2 6 0 -1.622554 -1.549441 0.136057 3 6 0 -0.723326 -0.576236 0.779424 4 6 0 -1.085947 0.860637 0.662875 5 6 0 -2.327947 1.186759 -0.057547 6 6 0 -3.107143 0.236956 -0.609753 7 1 0 0.651323 -2.040643 1.516860 8 1 0 -3.411743 -1.893958 -0.974568 9 1 0 -1.341072 -2.598900 0.220487 10 6 0 0.375847 -0.999654 1.428776 11 6 0 -0.323285 1.846343 1.166322 12 1 0 -2.583696 2.244810 -0.126186 13 1 0 -4.023815 0.480417 -1.143638 14 1 0 0.607274 1.682228 1.690999 15 16 0 2.151318 -0.137215 -0.763304 16 8 0 1.743997 1.213432 -0.795625 17 8 0 3.232628 -0.841472 -0.192835 18 1 0 -0.567000 2.894844 1.067436 19 1 0 1.048232 -0.347931 1.967664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.047510 2.705257 2.139616 3.487810 4.665933 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781543 11 C 4.214965 3.779007 2.485682 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963321 3.469745 2.134123 14 H 4.919879 4.222992 2.775271 2.144540 3.452307 15 S 5.008631 4.128600 3.291857 3.675538 4.723856 16 O 5.089136 4.453669 3.430944 3.203166 4.138381 17 O 5.992958 4.917538 4.082304 4.720117 5.920475 18 H 4.873487 4.661902 3.486515 2.137984 2.698903 19 H 4.602730 3.454202 2.145333 2.778098 4.225558 6 7 8 9 10 6 C 0.000000 7 H 4.882213 0.000000 8 H 2.183269 4.768358 0.000000 9 H 3.442439 2.441695 2.492544 0.000000 10 C 4.220904 1.080418 4.574023 2.639198 0.000000 11 C 3.673478 4.022610 5.302059 4.657325 2.942340 12 H 2.130566 5.615162 4.305208 5.012566 4.658685 13 H 1.088391 5.940615 2.457819 4.305827 5.307067 14 H 4.602083 3.727202 6.003903 4.928136 2.704591 15 S 5.273992 3.327487 5.837673 4.384578 2.949798 16 O 4.951931 4.138904 6.022421 5.008395 3.423090 17 O 6.444341 3.320272 6.772481 4.917126 3.288745 18 H 4.040998 5.103462 5.932535 5.612284 4.023263 19 H 4.924664 1.796116 5.562221 3.718637 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080814 3.714962 5.561161 0.000000 15 S 3.712360 5.338569 6.217587 3.423163 0.000000 16 O 2.919498 4.498979 5.824610 2.774024 1.411100 17 O 4.660062 6.584770 7.436894 4.100046 1.410902 18 H 1.080986 2.431942 4.761080 1.799496 4.464778 19 H 2.708883 4.929240 6.007664 2.095838 2.952860 16 17 18 19 16 O 0.000000 17 O 2.608067 0.000000 18 H 3.411575 5.475903 0.000000 19 H 3.249263 3.111739 3.732958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149362 0.6075134 0.5445522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9410998008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.118376375491E-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 0.000053999 -0.000058148 -0.000113845 2 6 0.000018482 0.000035065 0.000002441 3 6 -0.000191221 0.000088411 0.000186899 4 6 -0.000328644 0.000062369 0.000228416 5 6 -0.000313741 -0.000055218 0.000135046 6 6 -0.000113651 -0.000095207 -0.000018480 7 1 -0.000014228 0.000017926 0.000030968 8 1 0.000022725 -0.000002990 -0.000019238 9 1 0.000012255 0.000008937 -0.000003938 10 6 -0.000253816 0.000175462 0.000341455 11 6 -0.000502585 0.000107925 0.000371311 12 1 -0.000037641 -0.000011360 0.000017680 13 1 -0.000006385 -0.000014557 -0.000006348 14 1 -0.000046608 0.000015171 0.000038622 15 16 0.000993316 0.000052143 -0.000727849 16 8 0.000893496 0.000132888 -0.000393209 17 8 -0.000101148 -0.000480818 -0.000143527 18 1 -0.000052890 0.000003083 0.000038376 19 1 -0.000031718 0.000018920 0.000035219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993316 RMS 0.000257774 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693852 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.73188 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741578 -1.172486 -0.512094 2 6 0 -1.622148 -1.548729 0.136079 3 6 0 -0.727956 -0.573972 0.784197 4 6 0 -1.094167 0.862154 0.668539 5 6 0 -2.335655 1.185628 -0.054110 6 6 0 -3.110227 0.234435 -0.610374 7 1 0 0.647282 -2.035632 1.525910 8 1 0 -3.406489 -1.896634 -0.981266 9 1 0 -1.337488 -2.597445 0.219197 10 6 0 0.369486 -0.995302 1.437545 11 6 0 -0.335806 1.849156 1.175720 12 1 0 -2.594893 2.242934 -0.120912 13 1 0 -4.026414 0.475990 -1.145979 14 1 0 0.594048 1.686659 1.702136 15 16 0 2.160221 -0.136429 -0.770424 16 8 0 1.760773 1.216182 -0.802939 17 8 0 3.231602 -0.851260 -0.195032 18 1 0 -0.582706 2.897065 1.078880 19 1 0 1.039561 -0.341892 1.977223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.047573 2.705368 2.139595 3.487820 4.665929 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486724 3.781439 11 C 4.215065 3.779041 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.919749 4.222772 2.775025 2.144342 3.452333 15 S 5.016750 4.137954 3.309057 3.695784 4.740659 16 O 5.105045 4.468852 3.452162 3.231294 4.164421 17 O 5.990208 4.914772 4.088261 4.732210 5.929850 18 H 4.873723 4.662017 3.486551 2.137952 2.699170 19 H 4.602564 3.454123 2.145061 2.777621 4.225130 6 7 8 9 10 6 C 0.000000 7 H 4.882190 0.000000 8 H 2.183297 4.768470 0.000000 9 H 3.442431 2.441812 2.492591 0.000000 10 C 4.220738 1.080400 4.573951 2.639128 0.000000 11 C 3.673536 4.022521 5.302134 4.657312 2.942267 12 H 2.130542 5.615144 4.305220 5.012585 4.658595 13 H 1.088403 5.940595 2.457801 4.305813 5.306905 14 H 4.601990 3.726841 6.003743 4.927828 2.704322 15 S 5.285904 3.342022 5.842177 4.389752 2.969769 16 O 4.972680 4.151830 6.035065 5.018738 3.441817 17 O 6.447483 3.323114 6.765738 4.908904 3.298145 18 H 4.041230 5.103352 5.932748 5.612343 4.023163 19 H 4.924282 1.796196 5.562125 3.718674 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080809 3.715144 5.561129 0.000000 15 S 3.736332 5.356710 6.228206 3.448203 0.000000 16 O 2.951506 4.526721 5.844407 2.803212 1.410734 17 O 4.679488 6.597543 7.439401 4.122738 1.410644 18 H 1.080949 2.432341 4.761379 1.799523 4.488392 19 H 2.708272 4.928768 6.007281 2.095036 2.974502 16 17 18 19 16 O 0.000000 17 O 2.609062 0.000000 18 H 3.443617 5.497430 0.000000 19 H 3.267574 3.127809 3.732240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059393 0.6042927 0.5424399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6051769066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119608497645E-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=4.95D-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=2.26D-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 0.000050028 -0.000054618 -0.000101761 2 6 0.000017328 0.000032698 0.000005185 3 6 -0.000178473 0.000081086 0.000175164 4 6 -0.000305643 0.000057115 0.000211463 5 6 -0.000290296 -0.000053471 0.000121704 6 6 -0.000104767 -0.000089756 -0.000016741 7 1 -0.000013236 0.000016770 0.000028684 8 1 0.000021222 -0.000002584 -0.000017124 9 1 0.000011400 0.000008595 -0.000003278 10 6 -0.000237588 0.000162680 0.000318215 11 6 -0.000467656 0.000098062 0.000341206 12 1 -0.000034717 -0.000010885 0.000015768 13 1 -0.000005732 -0.000013685 -0.000005818 14 1 -0.000043828 0.000013936 0.000035615 15 16 0.000930848 0.000051959 -0.000684666 16 8 0.000843281 0.000126222 -0.000353185 17 8 -0.000112950 -0.000444013 -0.000138448 18 1 -0.000048964 0.000002668 0.000034736 19 1 -0.000030258 0.000017219 0.000033283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930848 RMS 0.000240982 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416756 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.00117 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740273 -1.174075 -0.514813 2 6 0 -1.621751 -1.548034 0.136185 3 6 0 -0.732604 -0.571739 0.789004 4 6 0 -1.102366 0.863621 0.674150 5 6 0 -2.343292 1.184455 -0.050781 6 6 0 -3.113280 0.231883 -0.610997 7 1 0 0.643225 -2.030661 1.534943 8 1 0 -3.401272 -1.899315 -0.987767 9 1 0 -1.333928 -2.595993 0.218038 10 6 0 0.363092 -0.990996 1.446350 11 6 0 -0.348263 1.851915 1.184963 12 1 0 -2.605966 2.241008 -0.115856 13 1 0 -4.028969 0.471532 -1.148329 14 1 0 0.580808 1.691046 1.713250 15 16 0 2.169133 -0.135575 -0.777645 16 8 0 1.777717 1.219031 -0.809972 17 8 0 3.230299 -0.861049 -0.197263 18 1 0 -0.598265 2.899223 1.089980 19 1 0 1.030748 -0.335944 1.987000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.047629 2.705471 2.139576 3.487825 4.665917 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344779 2.486657 3.781336 11 C 4.215159 3.779068 2.485679 1.343997 2.439817 12 H 3.440930 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.919630 4.222562 2.774793 2.144163 3.452362 15 S 5.024921 4.147400 3.326366 3.716020 4.757393 16 O 5.121163 4.484221 3.473513 3.259419 4.190499 17 O 5.987199 4.911774 4.094023 4.744031 5.938894 18 H 4.873942 4.662117 3.486576 2.137921 2.699423 19 H 4.602404 3.454045 2.144808 2.777176 4.224726 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441921 2.492636 0.000000 10 C 4.220577 1.080383 4.573883 2.639061 0.000000 11 C 3.673594 4.022429 5.302202 4.657292 2.942191 12 H 2.130520 5.615117 4.305231 5.012599 4.658502 13 H 1.088414 5.940566 2.457784 4.305800 5.306745 14 H 4.601909 3.726499 6.003594 4.927532 2.704068 15 S 5.297800 3.356757 5.846738 4.395052 2.989930 16 O 4.993586 4.164877 6.047944 5.029269 3.460689 17 O 6.450323 3.325881 6.758745 4.900477 3.307450 18 H 4.041451 5.103239 5.932946 5.612386 4.023059 19 H 4.923919 1.796273 5.562029 3.718702 1.080352 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080805 3.715322 5.561105 0.000000 15 S 3.760216 5.374726 6.238786 3.473310 0.000000 16 O 2.983303 4.554439 5.864370 2.832321 1.410393 17 O 4.698599 6.609945 7.441590 4.145245 1.410400 18 H 1.080914 2.432726 4.761664 1.799547 4.511819 19 H 2.707704 4.928324 6.006916 2.094295 2.996553 16 17 18 19 16 O 0.000000 17 O 2.610008 0.000000 18 H 3.475363 5.518563 0.000000 19 H 3.286178 3.144005 3.731572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970374 0.6011045 0.5403341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2729359097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000486 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) = -0.120757912147E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046509 -0.000051373 -0.000091132 2 6 0.000015660 0.000030208 0.000008173 3 6 -0.000167109 0.000073703 0.000165210 4 6 -0.000284010 0.000051840 0.000195644 5 6 -0.000268236 -0.000051826 0.000109526 6 6 -0.000096025 -0.000084450 -0.000015655 7 1 -0.000012517 0.000015600 0.000026857 8 1 0.000019873 -0.000002190 -0.000015266 9 1 0.000010521 0.000008206 -0.000002602 10 6 -0.000224020 0.000150035 0.000298806 11 6 -0.000433875 0.000088790 0.000312387 12 1 -0.000031976 -0.000010421 0.000014048 13 1 -0.000005051 -0.000012831 -0.000005404 14 1 -0.000041036 0.000012757 0.000032638 15 16 0.000874307 0.000053028 -0.000645991 16 8 0.000795151 0.000120104 -0.000315624 17 8 -0.000123995 -0.000409073 -0.000134516 18 1 -0.000045179 0.000002315 0.000031300 19 1 -0.000028992 0.000015577 0.000031600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874307 RMS 0.000225509 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251610 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27047 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738979 -1.175678 -0.517432 2 6 0 -1.621378 -1.547363 0.136390 3 6 0 -0.737285 -0.569555 0.793871 4 6 0 -1.110531 0.865028 0.679704 5 6 0 -2.350843 1.183240 -0.047561 6 6 0 -3.116287 0.229303 -0.611636 7 1 0 0.639086 -2.025761 1.544056 8 1 0 -3.396089 -1.901998 -0.994093 9 1 0 -1.330421 -2.594559 0.217036 10 6 0 0.356621 -0.986760 1.455256 11 6 0 -0.360613 1.854608 1.194010 12 1 0 -2.616896 2.239033 -0.111015 13 1 0 -4.031458 0.467053 -1.150713 14 1 0 0.567613 1.695369 1.724262 15 16 0 2.178065 -0.134632 -0.784988 16 8 0 1.794809 1.221989 -0.816697 17 8 0 3.228706 -0.870831 -0.199543 18 1 0 -0.613620 2.901309 1.100690 19 1 0 1.021756 -0.330113 1.997047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 4.047678 2.705565 2.139559 3.487826 4.665899 8 H 1.089284 2.133860 3.470081 3.960026 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442573 1.344664 2.486591 3.781233 11 C 4.215245 3.779087 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.919517 4.222361 2.774575 2.144000 3.452394 15 S 5.033159 4.156984 3.343833 3.736243 4.774055 16 O 5.137470 4.499780 3.495005 3.287497 4.216575 17 O 5.983915 4.908549 4.099600 4.755551 5.947577 18 H 4.874145 4.662202 3.486592 2.137893 2.699664 19 H 4.602251 3.453968 2.144573 2.776762 4.224345 6 7 8 9 10 6 C 0.000000 7 H 4.882126 0.000000 8 H 2.183348 4.768664 0.000000 9 H 3.442414 2.442022 2.492681 0.000000 10 C 4.220419 1.080368 4.573817 2.638999 0.000000 11 C 3.673651 4.022338 5.302264 4.657263 2.942117 12 H 2.130499 5.615083 4.305242 5.012609 4.658407 13 H 1.088424 5.940529 2.457768 4.305787 5.306588 14 H 4.601835 3.726177 6.003452 4.927245 2.703830 15 S 5.309676 3.371835 5.851368 4.400542 3.010394 16 O 5.014612 4.178125 6.061038 5.040011 3.479760 17 O 6.452832 3.328683 6.751483 4.891873 3.316726 18 H 4.041659 5.103123 5.933127 5.612416 4.022955 19 H 4.923573 1.796346 5.561933 3.718722 1.080337 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080800 3.715496 5.561087 0.000000 15 S 3.783966 5.392604 6.249316 3.498399 0.000000 16 O 3.014796 4.582085 5.884460 2.861218 1.410075 17 O 4.717332 6.621945 7.443429 4.167472 1.410170 18 H 1.080880 2.433095 4.761935 1.799568 4.535000 19 H 2.707180 4.927903 6.006566 2.093618 3.019103 16 17 18 19 16 O 0.000000 17 O 2.610907 0.000000 18 H 3.506710 5.539234 0.000000 19 H 3.305115 3.160381 3.730952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882125 0.5979491 0.5382367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9443110490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.121830668032E-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=4.85D-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=5.46D-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 0.000043365 -0.000048412 -0.000081764 2 6 0.000013625 0.000027621 0.000011254 3 6 -0.000156945 0.000066304 0.000156784 4 6 -0.000263697 0.000046580 0.000180818 5 6 -0.000247542 -0.000050279 0.000098436 6 6 -0.000087572 -0.000079344 -0.000015017 7 1 -0.000012040 0.000014417 0.000025424 8 1 0.000018660 -0.000001813 -0.000013625 9 1 0.000009639 0.000007778 -0.000001930 10 6 -0.000212878 0.000137618 0.000282734 11 6 -0.000401224 0.000080148 0.000284718 12 1 -0.000029411 -0.000009966 0.000012502 13 1 -0.000004374 -0.000012004 -0.000005065 14 1 -0.000038246 0.000011645 0.000029723 15 16 0.000823213 0.000055090 -0.000611148 16 8 0.000749239 0.000114549 -0.000280351 17 8 -0.000134358 -0.000375955 -0.000131698 18 1 -0.000041539 0.000002030 0.000028053 19 1 -0.000027915 0.000013994 0.000030152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823213 RMS 0.000211273 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207676 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53977 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737695 -1.177297 -0.519958 2 6 0 -1.621044 -1.546730 0.136710 3 6 0 -0.742014 -0.567435 0.798822 4 6 0 -1.118647 0.866365 0.685194 5 6 0 -2.358295 1.181980 -0.044450 6 6 0 -3.119235 0.226699 -0.612300 7 1 0 0.634795 -2.020964 1.553342 8 1 0 -3.390935 -1.904677 -1.000267 9 1 0 -1.326996 -2.593157 0.216216 10 6 0 0.350028 -0.982624 1.464329 11 6 0 -0.372812 1.857225 1.202817 12 1 0 -2.627663 2.237010 -0.106386 13 1 0 -4.033863 0.462563 -1.153144 14 1 0 0.554530 1.699611 1.735089 15 16 0 2.187029 -0.133579 -0.792473 16 8 0 1.812028 1.225064 -0.823082 17 8 0 3.226808 -0.880597 -0.201890 18 1 0 -0.628711 2.903317 1.110951 19 1 0 1.012548 -0.324430 2.007421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.047720 2.705652 2.139544 3.487823 4.665874 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344558 2.486527 3.781129 11 C 4.215324 3.779097 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.919409 4.222164 2.774369 2.143851 3.452427 15 S 5.041479 4.166749 3.361509 3.756445 4.790637 16 O 5.153950 4.515532 3.516640 3.315481 4.242607 17 O 5.980342 4.905105 4.105002 4.766736 5.955870 18 H 4.874330 4.662273 3.486601 2.137868 2.699891 19 H 4.602103 3.453894 2.144353 2.776377 4.223982 6 7 8 9 10 6 C 0.000000 7 H 4.882083 0.000000 8 H 2.183370 4.768747 0.000000 9 H 3.442404 2.442117 2.492725 0.000000 10 C 4.220265 1.080354 4.573753 2.638941 0.000000 11 C 3.673705 4.022249 5.302317 4.657225 2.942045 12 H 2.130480 5.615040 4.305251 5.012616 4.658308 13 H 1.088433 5.940483 2.457754 4.305775 5.306432 14 H 4.601767 3.725876 6.003313 4.926964 2.703612 15 S 5.321531 3.387403 5.856078 4.406285 3.031271 16 O 5.035724 4.191654 6.074331 5.050982 3.499083 17 O 6.454983 3.331636 6.743936 4.883114 3.326042 18 H 4.041855 5.103009 5.933290 5.612431 4.022852 19 H 4.923242 1.796416 5.561837 3.718737 1.080325 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080795 3.715667 5.561072 0.000000 15 S 3.807527 5.410329 6.259789 3.523380 0.000000 16 O 3.045886 4.609614 5.904641 2.889764 1.409778 17 O 4.735624 6.633508 7.444884 4.189324 1.409953 18 H 1.080848 2.433451 4.762191 1.799587 4.557866 19 H 2.706701 4.927504 6.006229 2.093010 3.042242 16 17 18 19 16 O 0.000000 17 O 2.611760 0.000000 18 H 3.537545 5.559369 0.000000 19 H 3.324432 3.176999 3.730381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794487 0.5948269 0.5361494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6192522287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.122832557003E-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=1.91D-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=1.47D-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 0.000040531 -0.000045742 -0.000073472 2 6 0.000011340 0.000024971 0.000014297 3 6 -0.000147822 0.000058944 0.000149678 4 6 -0.000244645 0.000041366 0.000166861 5 6 -0.000228200 -0.000048831 0.000088342 6 6 -0.000079536 -0.000074481 -0.000014648 7 1 -0.000011773 0.000013232 0.000024333 8 1 0.000017565 -0.000001454 -0.000012174 9 1 0.000008775 0.000007324 -0.000001285 10 6 -0.000203932 0.000125516 0.000269536 11 6 -0.000369756 0.000072162 0.000258188 12 1 -0.000027020 -0.000009524 0.000011119 13 1 -0.000003724 -0.000011211 -0.000004774 14 1 -0.000035481 0.000010607 0.000026902 15 16 0.000777125 0.000057910 -0.000579539 16 8 0.000705715 0.000109544 -0.000247307 17 8 -0.000144101 -0.000344623 -0.000129944 18 1 -0.000038044 0.000001815 0.000024977 19 1 -0.000027019 0.000012474 0.000028910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777125 RMS 0.000198211 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297570 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.80906 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736421 -1.178934 -0.522398 2 6 0 -1.620765 -1.546143 0.137156 3 6 0 -0.746804 -0.565399 0.803881 4 6 0 -1.126694 0.867623 0.690610 5 6 0 -2.365632 1.180674 -0.041450 6 6 0 -3.122114 0.224073 -0.612997 7 1 0 0.630280 -2.016302 1.562894 8 1 0 -3.385810 -1.907351 -1.006306 9 1 0 -1.323678 -2.591800 0.215593 10 6 0 0.343266 -0.978616 1.473632 11 6 0 -0.384809 1.859755 1.211334 12 1 0 -2.638247 2.234940 -0.101966 13 1 0 -4.036170 0.458071 -1.155631 14 1 0 0.541623 1.703757 1.745651 15 16 0 2.196033 -0.132393 -0.800115 16 8 0 1.829353 1.228267 -0.829097 17 8 0 3.224591 -0.890337 -0.204319 18 1 0 -0.643469 2.905242 1.120702 19 1 0 1.003081 -0.318926 2.018181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.047754 2.705732 2.139529 3.487817 4.665841 8 H 1.089249 2.133860 3.470153 3.960254 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781024 11 C 4.215392 3.779099 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.919302 4.221970 2.774175 2.143715 3.452460 15 S 5.049899 4.176735 3.379436 3.776614 4.807131 16 O 5.170588 4.531480 3.538424 3.343320 4.268554 17 O 5.976465 4.901445 4.110235 4.777552 5.963741 18 H 4.874497 4.662328 3.486603 2.137844 2.700107 19 H 4.601959 3.453822 2.144148 2.776019 4.223636 6 7 8 9 10 6 C 0.000000 7 H 4.882033 0.000000 8 H 2.183390 4.768820 0.000000 9 H 3.442394 2.442206 2.492769 0.000000 10 C 4.220111 1.080341 4.573691 2.638888 0.000000 11 C 3.673755 4.022166 5.302359 4.657179 2.941980 12 H 2.130462 5.614988 4.305259 5.012620 4.658205 13 H 1.088442 5.940427 2.457741 4.305762 5.306276 14 H 4.601701 3.725601 6.003174 4.926686 2.703418 15 S 5.333364 3.403603 5.860884 4.412337 3.052665 16 O 5.056889 4.205548 6.087810 5.062203 3.518714 17 O 6.456748 3.334860 6.736089 4.874223 3.335468 18 H 4.042036 5.102899 5.933434 5.612431 4.022756 19 H 4.922923 1.796484 5.561742 3.718748 1.080315 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080790 3.715833 5.561058 0.000000 15 S 3.830839 5.427885 6.270199 3.548160 0.000000 16 O 3.076468 4.636977 5.924879 2.917819 1.409499 17 O 4.753404 6.644599 7.445929 4.210703 1.409746 18 H 1.080816 2.433795 4.762432 1.799603 4.580342 19 H 2.706268 4.927120 6.005902 2.092477 3.066060 16 17 18 19 16 O 0.000000 17 O 2.612569 0.000000 18 H 3.567746 5.578888 0.000000 19 H 3.344178 3.193920 3.729860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707330 0.5917386 0.5340740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2977402468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.123769206173E-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=5.38D-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 0.000037951 -0.000043345 -0.000066119 2 6 0.000008928 0.000022299 0.000017235 3 6 -0.000139611 0.000051673 0.000143695 4 6 -0.000226833 0.000036226 0.000153720 5 6 -0.000210193 -0.000047470 0.000079191 6 6 -0.000072007 -0.000069914 -0.000014425 7 1 -0.000011683 0.000012053 0.000023521 8 1 0.000016579 -0.000001117 -0.000010894 9 1 0.000007940 0.000006853 -0.000000678 10 6 -0.000196943 0.000113832 0.000258774 11 6 -0.000339544 0.000064849 0.000232831 12 1 -0.000024799 -0.000009091 0.000009880 13 1 -0.000003114 -0.000010459 -0.000004519 14 1 -0.000032758 0.000009645 0.000024196 15 16 0.000735612 0.000061298 -0.000550633 16 8 0.000664741 0.000105044 -0.000216509 17 8 -0.000153264 -0.000315061 -0.000129186 18 1 -0.000034704 0.000001664 0.000022069 19 1 -0.000026298 0.000011021 0.000027851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735612 RMS 0.000186274 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522864 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.07835 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735159 -1.180590 -0.524757 2 6 0 -1.620552 -1.545615 0.137737 3 6 0 -0.751668 -0.563462 0.809066 4 6 0 -1.134654 0.868793 0.695939 5 6 0 -2.372839 1.179321 -0.038564 6 6 0 -3.124914 0.221427 -0.613729 7 1 0 0.625472 -2.011810 1.572802 8 1 0 -3.380712 -1.910015 -1.012224 9 1 0 -1.320488 -2.590504 0.215182 10 6 0 0.336293 -0.974765 1.483226 11 6 0 -0.396555 1.862188 1.219509 12 1 0 -2.648626 2.232823 -0.097753 13 1 0 -4.038371 0.453586 -1.158178 14 1 0 0.528961 1.707792 1.755864 15 16 0 2.205086 -0.131052 -0.807925 16 8 0 1.846764 1.231608 -0.834714 17 8 0 3.222043 -0.900038 -0.206852 18 1 0 -0.657826 2.907080 1.129875 19 1 0 0.993312 -0.313630 2.029384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 4.047780 2.705804 2.139514 3.487808 4.665800 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675347 2.442428 1.344366 2.486405 3.780916 11 C 4.215450 3.779090 2.485628 1.343781 2.440236 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.919193 4.221777 2.773992 2.143589 3.452492 15 S 5.058432 4.186976 3.397651 3.796730 4.823525 16 O 5.187368 4.547627 3.560356 3.370963 4.294374 17 O 5.972271 4.897574 4.115307 4.787964 5.971161 18 H 4.874645 4.662368 3.486601 2.137822 2.700310 19 H 4.601820 3.453752 2.143956 2.775687 4.223303 6 7 8 9 10 6 C 0.000000 7 H 4.881974 0.000000 8 H 2.183409 4.768882 0.000000 9 H 3.442384 2.442290 2.492812 0.000000 10 C 4.219959 1.080329 4.573630 2.638839 0.000000 11 C 3.673799 4.022091 5.302389 4.657122 2.941923 12 H 2.130445 5.614925 4.305266 5.012620 4.658096 13 H 1.088450 5.940359 2.457728 4.305751 5.306117 14 H 4.601637 3.725354 6.003031 4.926409 2.703250 15 S 5.345171 3.420568 5.865798 4.418747 3.074672 16 O 5.078079 4.219887 6.101460 5.073688 3.538707 17 O 6.458104 3.338470 6.727931 4.865221 3.345071 18 H 4.042204 5.102795 5.933557 5.612416 4.022667 19 H 4.922614 1.796549 5.561646 3.718757 1.080306 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 3.715995 5.561042 0.000000 15 S 3.853833 5.445253 6.280544 3.572640 0.000000 16 O 3.106436 4.664127 5.945146 2.945242 1.409239 17 O 4.770603 6.655185 7.446538 4.231515 1.409549 18 H 1.080785 2.434128 4.762657 1.799616 4.602345 19 H 2.705885 4.926749 6.005581 2.092028 3.090639 16 17 18 19 16 O 0.000000 17 O 2.613335 0.000000 18 H 3.597192 5.597711 0.000000 19 H 3.364402 3.211209 3.729390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620556 0.5886856 0.5320125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798007884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646112567E-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=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-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 0.000035595 -0.000041228 -0.000059574 2 6 0.000006470 0.000019637 0.000019985 3 6 -0.000132144 0.000044558 0.000138685 4 6 -0.000210226 0.000031219 0.000141360 5 6 -0.000193503 -0.000046196 0.000070924 6 6 -0.000065045 -0.000065667 -0.000014269 7 1 -0.000011744 0.000010893 0.000022940 8 1 0.000015687 -0.000000807 -0.000009753 9 1 0.000007145 0.000006372 -0.000000119 10 6 -0.000191676 0.000102670 0.000250006 11 6 -0.000310697 0.000058192 0.000208711 12 1 -0.000022746 -0.000008671 0.000008776 13 1 -0.000002556 -0.000009751 -0.000004284 14 1 -0.000030104 0.000008763 0.000021633 15 16 0.000698240 0.000065074 -0.000523962 16 8 0.000626455 0.000100975 -0.000188002 17 8 -0.000161883 -0.000287244 -0.000129323 18 1 -0.000031528 0.000001572 0.000019328 19 1 -0.000025740 0.000009639 0.000026939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698240 RMS 0.000175411 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889797 at pt 143 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34764 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733910 -1.182266 -0.527036 2 6 0 -1.620417 -1.545157 0.138460 3 6 0 -0.756615 -0.561642 0.814393 4 6 0 -1.142505 0.869864 0.701168 5 6 0 -2.379903 1.177917 -0.035794 6 6 0 -3.127630 0.218765 -0.614498 7 1 0 0.620306 -2.007520 1.583143 8 1 0 -3.375645 -1.912666 -1.018032 9 1 0 -1.317448 -2.589281 0.214992 10 6 0 0.329067 -0.971098 1.493161 11 6 0 -0.407997 1.864515 1.227291 12 1 0 -2.658781 2.230661 -0.093745 13 1 0 -4.040458 0.449116 -1.160780 14 1 0 0.516610 1.711700 1.765653 15 16 0 2.214190 -0.129539 -0.815905 16 8 0 1.864240 1.235096 -0.839908 17 8 0 3.219151 -0.909690 -0.209505 18 1 0 -0.671710 2.908826 1.138407 19 1 0 0.983204 -0.308575 2.041081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 4.047797 2.705869 2.139498 3.487796 4.665749 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780805 11 C 4.215496 3.779071 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963150 3.470160 2.134054 14 H 4.919079 4.221582 2.773821 2.143473 3.452523 15 S 5.067087 4.197499 3.416178 3.816769 4.839805 16 O 5.204278 4.563972 3.582437 3.398356 4.320025 17 O 5.967751 4.893497 4.120221 4.797935 5.978101 18 H 4.874773 4.662393 3.486595 2.137801 2.700503 19 H 4.601684 3.453685 2.143776 2.775379 4.222980 6 7 8 9 10 6 C 0.000000 7 H 4.881904 0.000000 8 H 2.183426 4.768934 0.000000 9 H 3.442373 2.442370 2.492856 0.000000 10 C 4.219805 1.080318 4.573569 2.638796 0.000000 11 C 3.673837 4.022026 5.302406 4.657054 2.941879 12 H 2.130430 5.614850 4.305272 5.012618 4.657979 13 H 1.088458 5.940277 2.457716 4.305739 5.305955 14 H 4.601571 3.725139 6.002881 4.926130 2.703115 15 S 5.356951 3.438417 5.870831 4.425556 3.097369 16 O 5.099265 4.234749 6.115270 5.085451 3.559109 17 O 6.459029 3.342576 6.719450 4.856125 3.354911 18 H 4.042357 5.102701 5.933657 5.612385 4.022589 19 H 4.922311 1.796612 5.561550 3.718766 1.080300 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080779 3.716152 5.561024 0.000000 15 S 3.876438 5.462409 6.290819 3.596718 0.000000 16 O 3.135688 4.691016 5.965415 2.971903 1.408996 17 O 4.787150 6.665231 7.446691 4.251666 1.409363 18 H 1.080755 2.434453 4.762867 1.799626 4.623789 19 H 2.705553 4.926384 6.005263 2.091670 3.116047 16 17 18 19 16 O 0.000000 17 O 2.614058 0.000000 18 H 3.625762 5.615758 0.000000 19 H 3.385150 3.228922 3.728972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534106 0.5856697 0.5299671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655166199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.125468620898E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-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 0.000033437 -0.000039369 -0.000053731 2 6 0.000004045 0.000017021 0.000022525 3 6 -0.000125304 0.000037658 0.000134496 4 6 -0.000194790 0.000026377 0.000129792 5 6 -0.000178080 -0.000044992 0.000063457 6 6 -0.000058695 -0.000061769 -0.000014106 7 1 -0.000011920 0.000009771 0.000022532 8 1 0.000014879 -0.000000525 -0.000008743 9 1 0.000006401 0.000005894 0.000000387 10 6 -0.000187865 0.000092123 0.000242781 11 6 -0.000283324 0.000052173 0.000185895 12 1 -0.000020852 -0.000008259 0.000007793 13 1 -0.000002059 -0.000009093 -0.000004064 14 1 -0.000027542 0.000007959 0.000019232 15 16 0.000664469 0.000069055 -0.000499054 16 8 0.000590983 0.000097284 -0.000161838 17 8 -0.000169933 -0.000261162 -0.000130260 18 1 -0.000028526 0.000001520 0.000016760 19 1 -0.000025324 0.000008335 0.000026145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664469 RMS 0.000165558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394601 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.61692 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732677 -1.183966 -0.529237 2 6 0 -1.620369 -1.544777 0.139330 3 6 0 -0.761654 -0.559954 0.819871 4 6 0 -1.150228 0.870830 0.706281 5 6 0 -2.386808 1.176464 -0.033141 6 6 0 -3.130255 0.216087 -0.615302 7 1 0 0.614725 -2.003461 1.593979 8 1 0 -3.370612 -1.915303 -1.023737 9 1 0 -1.314572 -2.588145 0.215026 10 6 0 0.321555 -0.967641 1.503478 11 6 0 -0.419086 1.866729 1.234632 12 1 0 -2.668692 2.228456 -0.089942 13 1 0 -4.042428 0.444668 -1.163431 14 1 0 0.504631 1.715470 1.774946 15 16 0 2.223345 -0.127835 -0.824051 16 8 0 1.881762 1.238738 -0.844660 17 8 0 3.215906 -0.919280 -0.212299 18 1 0 -0.685055 2.910479 1.146237 19 1 0 0.972724 -0.303788 2.053310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.047805 2.705927 2.139480 3.487781 4.665688 8 H 1.089195 2.133862 3.470234 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442347 1.344198 2.486291 3.780690 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134048 14 H 4.918958 4.221383 2.773662 2.143366 3.452553 15 S 5.075872 4.208321 3.435029 3.836696 4.855949 16 O 5.221306 4.580516 3.604664 3.425454 4.345473 17 O 5.962897 4.889218 4.124981 4.807432 5.984534 18 H 4.874879 4.662401 3.486586 2.137783 2.700686 19 H 4.601550 3.453622 2.143609 2.775093 4.222662 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768975 0.000000 9 H 3.442363 2.442449 2.492900 0.000000 10 C 4.219648 1.080307 4.573509 2.638760 0.000000 11 C 3.673869 4.021973 5.302406 4.656972 2.941849 12 H 2.130416 5.614761 4.305277 5.012614 4.657854 13 H 1.088464 5.940179 2.457705 4.305728 5.305786 14 H 4.601503 3.724959 6.002720 4.925845 2.703016 15 S 5.368695 3.457239 5.875991 4.432794 3.120812 16 O 5.120423 4.250201 6.129232 5.097502 3.579960 17 O 6.459506 3.347272 6.710642 4.846953 3.365040 18 H 4.042496 5.102618 5.933733 5.612336 4.022523 19 H 4.922011 1.796674 5.561454 3.718777 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080774 3.716307 5.561002 0.000000 15 S 3.898577 5.479329 6.301020 3.620295 0.000000 16 O 3.164132 4.717603 5.985666 2.997682 1.408768 17 O 4.802980 6.674706 7.446369 4.271072 1.409185 18 H 1.080725 2.434771 4.763061 1.799632 4.644586 19 H 2.705275 4.926023 6.004944 2.091411 3.142328 16 17 18 19 16 O 0.000000 17 O 2.614739 0.000000 18 H 3.653346 5.632953 0.000000 19 H 3.406460 3.247103 3.728609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447964 0.5826934 0.5279402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550256186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.126241850406E-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=5.29D-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 0.000031465 -0.000037756 -0.000048498 2 6 0.000001722 0.000014484 0.000024834 3 6 -0.000118952 0.000031042 0.000130982 4 6 -0.000180461 0.000021763 0.000118989 5 6 -0.000163906 -0.000043848 0.000056765 6 6 -0.000052948 -0.000058232 -0.000013924 7 1 -0.000012190 0.000008703 0.000022247 8 1 0.000014144 -0.000000276 -0.000007842 9 1 0.000005708 0.000005422 0.000000841 10 6 -0.000185204 0.000082295 0.000236670 11 6 -0.000257528 0.000046752 0.000164470 12 1 -0.000019118 -0.000007858 0.000006923 13 1 -0.000001625 -0.000008488 -0.000003852 14 1 -0.000025093 0.000007227 0.000016996 15 16 0.000633794 0.000073141 -0.000475429 16 8 0.000558374 0.000093787 -0.000138046 17 8 -0.000177446 -0.000236764 -0.000131897 18 1 -0.000025705 0.000001498 0.000014367 19 1 -0.000025030 0.000007108 0.000025406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633794 RMS 0.000156638 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041937 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.88620 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731462 -1.185690 -0.531361 2 6 0 -1.620415 -1.544485 0.140350 3 6 0 -0.766786 -0.558410 0.825505 4 6 0 -1.157801 0.871685 0.711263 5 6 0 -2.393543 1.174959 -0.030606 6 6 0 -3.132786 0.213396 -0.616137 7 1 0 0.608687 -1.999659 1.605357 8 1 0 -3.365618 -1.917925 -1.029343 9 1 0 -1.311874 -2.587107 0.215288 10 6 0 0.313733 -0.964412 1.514203 11 6 0 -0.429776 1.868823 1.241491 12 1 0 -2.678342 2.226209 -0.086340 13 1 0 -4.044282 0.440246 -1.166120 14 1 0 0.493082 1.719091 1.783682 15 16 0 2.232542 -0.125929 -0.832350 16 8 0 1.899316 1.242542 -0.848962 17 8 0 3.212300 -0.928794 -0.215252 18 1 0 -0.697801 2.912036 1.153314 19 1 0 0.961849 -0.299290 2.066095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872858 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 4.047802 2.705980 2.139462 3.487764 4.665614 8 H 1.089177 2.133863 3.470255 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780567 11 C 4.215544 3.778995 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 H 4.918828 4.221178 2.773515 2.143268 3.452582 15 S 5.084784 4.219447 3.454200 3.856476 4.871936 16 O 5.238443 4.597256 3.627033 3.452217 4.370687 17 O 5.957703 4.884738 4.129587 4.816424 5.990437 18 H 4.874964 4.662392 3.486576 2.137766 2.700860 19 H 4.601416 3.453563 2.143452 2.774828 4.222347 6 7 8 9 10 6 C 0.000000 7 H 4.881728 0.000000 8 H 2.183455 4.769007 0.000000 9 H 3.442354 2.442527 2.492945 0.000000 10 C 4.219487 1.080297 4.573449 2.638734 0.000000 11 C 3.673892 4.021934 5.302387 4.656876 2.941836 12 H 2.130404 5.614656 4.305282 5.012606 4.657716 13 H 1.088470 5.940062 2.457695 4.305718 5.305609 14 H 4.601431 3.724818 6.002546 4.925552 2.702957 15 S 5.380393 3.477095 5.881280 4.440476 3.145027 16 O 5.141536 4.266295 6.143339 5.109851 3.601287 17 O 6.459521 3.352636 6.701502 4.837718 3.375495 18 H 4.042619 5.102548 5.933781 5.612268 4.022473 19 H 4.921712 1.796736 5.561357 3.718792 1.080290 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080767 3.716461 5.560975 0.000000 15 S 3.920177 5.495986 6.311139 3.643274 0.000000 16 O 3.191690 4.743853 6.005882 3.022483 1.408556 17 O 4.818036 6.683586 7.445562 4.289659 1.409017 18 H 1.080697 2.435086 4.763240 1.799634 4.664654 19 H 2.705052 4.925658 6.004621 2.091258 3.169495 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 3.679855 5.649233 0.000000 19 H 3.428359 3.265784 3.728299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362162 0.5797596 0.5259341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485241639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.126970584768E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-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 0.000029663 -0.000036370 -0.000043776 2 6 -0.000000451 0.000012056 0.000026888 3 6 -0.000112954 0.000024794 0.000127979 4 6 -0.000167172 0.000017430 0.000108954 5 6 -0.000150923 -0.000042757 0.000050776 6 6 -0.000047795 -0.000055063 -0.000013689 7 1 -0.000012514 0.000007711 0.000022026 8 1 0.000013471 -0.000000060 -0.000007034 9 1 0.000005074 0.000004965 0.000001243 10 6 -0.000183370 0.000073264 0.000231215 11 6 -0.000233402 0.000041877 0.000144483 12 1 -0.000017535 -0.000007470 0.000006152 13 1 -0.000001252 -0.000007936 -0.000003649 14 1 -0.000022776 0.000006563 0.000014933 15 16 0.000605590 0.000077156 -0.000452639 16 8 0.000528609 0.000090404 -0.000116604 17 8 -0.000184366 -0.000214015 -0.000134101 18 1 -0.000023074 0.000001484 0.000012153 19 1 -0.000024824 0.000005969 0.000024691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605590 RMS 0.000148551 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019814339 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15548 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730269 -1.187442 -0.533406 2 6 0 -1.620559 -1.544288 0.141518 3 6 0 -0.772013 -0.557018 0.831293 4 6 0 -1.165209 0.872424 0.716102 5 6 0 -2.400097 1.173402 -0.028191 6 6 0 -3.135221 0.210691 -0.616999 7 1 0 0.602164 -1.996129 1.617298 8 1 0 -3.360667 -1.920531 -1.034849 9 1 0 -1.309359 -2.586174 0.215775 10 6 0 0.305590 -0.961426 1.525342 11 6 0 -0.440031 1.870794 1.247833 12 1 0 -2.687718 2.223922 -0.082937 13 1 0 -4.046021 0.435856 -1.168834 14 1 0 0.482008 1.722558 1.791814 15 16 0 2.241771 -0.123811 -0.840778 16 8 0 1.916891 1.246511 -0.852810 17 8 0 3.208328 -0.938223 -0.218381 18 1 0 -0.709901 2.913497 1.159602 19 1 0 0.950571 -0.295093 2.079436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.047790 2.706027 2.139440 3.487745 4.665526 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675046 2.442283 1.344052 2.486187 3.780436 11 C 4.215544 3.778937 2.485556 1.343638 2.440584 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.918685 4.220964 2.773380 2.143177 3.452610 15 S 5.093816 4.230869 3.473670 3.876064 4.887739 16 O 5.255687 4.614195 3.649538 3.478616 4.395649 17 O 5.952166 4.880060 4.134035 4.824886 5.995795 18 H 4.875025 4.662364 3.486563 2.137750 2.701027 19 H 4.601283 3.453508 2.143306 2.774582 4.222031 6 7 8 9 10 6 C 0.000000 7 H 4.881617 0.000000 8 H 2.183468 4.769028 0.000000 9 H 3.442345 2.442609 2.492992 0.000000 10 C 4.219320 1.080288 4.573390 2.638718 0.000000 11 C 3.673906 4.021911 5.302349 4.656763 2.941842 12 H 2.130394 5.614531 4.305286 5.012597 4.657563 13 H 1.088475 5.939924 2.457686 4.305708 5.305421 14 H 4.601354 3.724718 6.002355 4.925248 2.702943 15 S 5.392032 3.498003 5.886695 4.448602 3.170003 16 O 5.162593 4.283066 6.157590 5.122503 3.623104 17 O 6.459064 3.358716 6.692028 4.828429 3.386295 18 H 4.042728 5.102493 5.933802 5.612179 4.022439 19 H 4.921410 1.796798 5.561258 3.718813 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080761 3.716614 5.560942 0.000000 15 S 3.941168 5.512353 6.321168 3.665567 0.000000 16 O 3.218309 4.769745 6.026056 3.046235 1.408358 17 O 4.832275 6.691850 7.444261 4.307372 1.408857 18 H 1.080669 2.435401 4.763404 1.799632 4.683922 19 H 2.704885 4.925286 6.004288 2.091218 3.197528 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 3.705224 5.664547 0.000000 19 H 3.450853 3.284973 3.728044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276782 0.5768715 0.5239513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462497256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.127659144519E-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=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-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 0.000028016 -0.000035192 -0.000039478 2 6 -0.000002421 0.000009758 0.000028689 3 6 -0.000107186 0.000018983 0.000125302 4 6 -0.000154845 0.000013431 0.000099670 5 6 -0.000139054 -0.000041710 0.000045423 6 6 -0.000043210 -0.000052239 -0.000013384 7 1 -0.000012857 0.000006813 0.000021819 8 1 0.000012852 0.000000119 -0.000006306 9 1 0.000004498 0.000004528 0.000001593 10 6 -0.000182003 0.000065096 0.000225980 11 6 -0.000211009 0.000037493 0.000125952 12 1 -0.000016094 -0.000007099 0.000005470 13 1 -0.000000940 -0.000007438 -0.000003449 14 1 -0.000020603 0.000005964 0.000013036 15 16 0.000579210 0.000080958 -0.000430212 16 8 0.000501595 0.000087024 -0.000097443 17 8 -0.000190638 -0.000192870 -0.000136742 18 1 -0.000020641 0.000001456 0.000010122 19 1 -0.000024668 0.000004923 0.000023958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579210 RMS 0.000141174 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696185 at pt 191 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 = 9.42475 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729098 -1.189225 -0.535368 2 6 0 -1.620799 -1.544189 0.142833 3 6 0 -0.777328 -0.555784 0.837227 4 6 0 -1.172438 0.873049 0.720785 5 6 0 -2.406467 1.171794 -0.025894 6 6 0 -3.137562 0.207973 -0.617880 7 1 0 0.595149 -1.992878 1.629799 8 1 0 -3.355764 -1.923125 -1.040251 9 1 0 -1.307029 -2.585354 0.216485 10 6 0 0.297125 -0.958686 1.536884 11 6 0 -0.449825 1.872641 1.253638 12 1 0 -2.696816 2.221596 -0.079729 13 1 0 -4.047651 0.431494 -1.171561 14 1 0 0.471441 1.725867 1.799308 15 16 0 2.251013 -0.121477 -0.849305 16 8 0 1.934490 1.250645 -0.856211 17 8 0 3.203986 -0.947559 -0.221707 18 1 0 -0.721325 2.914866 1.165078 19 1 0 0.938894 -0.291202 2.093313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469020 1.346811 7 H 4.047768 2.706070 2.139417 3.487722 4.665423 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780295 11 C 4.215525 3.778862 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.918528 4.220739 2.773257 2.143093 3.452638 15 S 5.102954 4.242567 3.493403 3.895418 4.903333 16 O 5.273040 4.631335 3.672176 3.504639 4.420355 17 O 5.946282 4.875183 4.138320 4.832804 6.000598 18 H 4.875062 4.662318 3.486550 2.137736 2.701187 19 H 4.601149 3.453459 2.143169 2.774353 4.221710 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.183480 4.769040 0.000000 9 H 3.442338 2.442696 2.493040 0.000000 10 C 4.219144 1.080280 4.573332 2.638714 0.000000 11 C 3.673912 4.021904 5.302287 4.656631 2.941867 12 H 2.130385 5.614384 4.305290 5.012586 4.657393 13 H 1.088479 5.939764 2.457678 4.305700 5.305220 14 H 4.601271 3.724661 6.002144 4.924927 2.702975 15 S 5.403594 3.519941 5.892227 4.457158 3.195700 16 O 5.183597 4.300526 6.171991 5.135466 3.645410 17 O 6.458129 3.365530 6.682220 4.819091 3.397441 18 H 4.042822 5.102453 5.933793 5.612067 4.022423 19 H 4.921101 1.796861 5.561158 3.718842 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636021 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080754 3.716770 5.560904 0.000000 15 S 3.961490 5.528404 6.331098 3.687100 0.000000 16 O 3.243963 4.795275 6.046194 3.068896 1.408174 17 O 4.845669 6.699490 7.442463 4.324177 1.408705 18 H 1.080642 2.435720 4.763556 1.799627 4.702331 19 H 2.704776 4.924901 6.003942 2.091296 3.226370 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 3.729422 5.678870 0.000000 19 H 3.473931 3.304658 3.727844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191947 0.5740325 0.5219937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484602987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.128311266224E-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=1.84D-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=5.41D-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 0.000026500 -0.000034199 -0.000035512 2 6 -0.000004148 0.000007616 0.000030223 3 6 -0.000101548 0.000013687 0.000122765 4 6 -0.000143384 0.000009819 0.000091093 5 6 -0.000128228 -0.000040701 0.000040636 6 6 -0.000039151 -0.000049745 -0.000012997 7 1 -0.000013183 0.000006022 0.000021575 8 1 0.000012273 0.000000263 -0.000005637 9 1 0.000003981 0.000004115 0.000001897 10 6 -0.000180719 0.000057831 0.000220548 11 6 -0.000190379 0.000033545 0.000108876 12 1 -0.000014787 -0.000006746 0.000004867 13 1 -0.000000685 -0.000006993 -0.000003252 14 1 -0.000018586 0.000005425 0.000011304 15 16 0.000553985 0.000084404 -0.000407702 16 8 0.000477195 0.000083512 -0.000080427 17 8 -0.000196211 -0.000173236 -0.000139699 18 1 -0.000018406 0.000001402 0.000008272 19 1 -0.000024518 0.000003977 0.000023170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553985 RMS 0.000134372 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 = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023675219 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.69403 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727951 -1.191042 -0.537244 2 6 0 -1.621134 -1.544192 0.144291 3 6 0 -0.782724 -0.554706 0.843292 4 6 0 -1.179480 0.873559 0.725304 5 6 0 -2.412651 1.170134 -0.023714 6 6 0 -3.139812 0.205236 -0.618774 7 1 0 0.587654 -1.989903 1.642835 8 1 0 -3.350914 -1.925713 -1.045538 9 1 0 -1.304879 -2.584649 0.217412 10 6 0 0.288354 -0.956188 1.548801 11 6 0 -0.459146 1.874368 1.258893 12 1 0 -2.705637 2.219231 -0.076710 13 1 0 -4.049183 0.427156 -1.174284 14 1 0 0.461399 1.729021 1.806145 15 16 0 2.260245 -0.118930 -0.857893 16 8 0 1.952122 1.254946 -0.859176 17 8 0 3.199273 -0.956802 -0.225246 18 1 0 -0.732064 2.916144 1.169741 19 1 0 0.926838 -0.287607 2.107683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.047735 2.706110 2.139391 3.487698 4.665302 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497553 3.922206 10 C 3.674893 2.442240 1.343926 2.486092 3.780142 11 C 4.215486 3.778770 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.918353 4.220500 2.773145 2.143016 3.452666 15 S 5.112176 4.254509 3.513345 3.914493 4.918689 16 O 5.290518 4.648685 3.694945 3.530292 4.444821 17 O 5.940050 4.870103 4.142433 4.840170 6.004845 18 H 4.875073 4.662252 3.486536 2.137723 2.701344 19 H 4.601013 3.453414 2.143041 2.774140 4.221380 6 7 8 9 10 6 C 0.000000 7 H 4.881343 0.000000 8 H 2.183492 4.769044 0.000000 9 H 3.442332 2.442792 2.493090 0.000000 10 C 4.218958 1.080273 4.573274 2.638725 0.000000 11 C 3.673908 4.021913 5.302201 4.656477 2.941912 12 H 2.130379 5.614214 4.305295 5.012573 4.657204 13 H 1.088483 5.939578 2.457672 4.305693 5.305003 14 H 4.601182 3.724648 6.001909 4.924587 2.703057 15 S 5.415061 3.542843 5.897863 4.466112 3.222038 16 O 5.204563 4.318665 6.186559 5.148746 3.668186 17 O 6.456717 3.373066 6.672077 4.809700 3.408914 18 H 4.042902 5.102428 5.933752 5.611931 4.022424 19 H 4.920783 1.796925 5.561057 3.718882 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080747 3.716929 5.560859 0.000000 15 S 3.981094 5.544117 6.340915 3.707812 0.000000 16 O 3.268656 4.820458 6.066316 3.090460 1.408004 17 O 4.858212 6.706505 7.440170 4.340064 1.408561 18 H 1.080616 2.436046 4.763695 1.799618 4.719840 19 H 2.704724 4.924498 6.003580 2.091494 3.255928 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 3.752457 5.692197 0.000000 19 H 3.497561 3.324807 3.727695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107819 0.5712458 0.5200627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554134160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.128930017805E-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=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 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 0.000025094 -0.000033364 -0.000031795 2 6 -0.000005610 0.000005642 0.000031473 3 6 -0.000095946 0.000008968 0.000120172 4 6 -0.000132695 0.000006634 0.000083156 5 6 -0.000118351 -0.000039713 0.000036338 6 6 -0.000035584 -0.000047565 -0.000012504 7 1 -0.000013452 0.000005351 0.000021253 8 1 0.000011723 0.000000369 -0.000005016 9 1 0.000003521 0.000003732 0.000002158 10 6 -0.000179136 0.000051486 0.000214555 11 6 -0.000171510 0.000029990 0.000093234 12 1 -0.000013599 -0.000006414 0.000004328 13 1 -0.000000480 -0.000006599 -0.000003050 14 1 -0.000016731 0.000004939 0.000009726 15 16 0.000529286 0.000087356 -0.000384705 16 8 0.000455204 0.000079761 -0.000065371 17 8 -0.000201031 -0.000155020 -0.000142854 18 1 -0.000016369 0.000001310 0.000006604 19 1 -0.000024334 0.000003136 0.000022299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529286 RMS 0.000128001 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741538 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96330 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726830 -1.192899 -0.539029 2 6 0 -1.621555 -1.544297 0.145887 3 6 0 -0.788186 -0.553778 0.849469 4 6 0 -1.186331 0.873960 0.729650 5 6 0 -2.418655 1.168421 -0.021649 6 6 0 -3.141978 0.202477 -0.619672 7 1 0 0.579710 -1.987187 1.656356 8 1 0 -3.346120 -1.928304 -1.050698 9 1 0 -1.302897 -2.584059 0.218550 10 6 0 0.279303 -0.953916 1.561044 11 6 0 -0.467995 1.875979 1.263599 12 1 0 -2.714190 2.216826 -0.073876 13 1 0 -4.050628 0.422833 -1.176988 14 1 0 0.451884 1.732030 1.812323 15 16 0 2.269442 -0.116173 -0.866497 16 8 0 1.969815 1.259412 -0.861721 17 8 0 3.194187 -0.965957 -0.229018 18 1 0 -0.742125 2.917339 1.173601 19 1 0 0.914438 -0.284288 2.122482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469031 1.346802 7 H 4.047693 2.706148 2.139362 3.487670 4.665164 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215426 3.778660 2.485507 1.343559 2.440815 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.918159 4.220246 2.773045 2.142945 3.452695 15 S 5.121456 4.266652 3.533430 3.933245 4.933782 16 O 5.308148 4.666261 3.717848 3.555600 4.469079 17 O 5.933469 4.864812 4.146362 4.846986 6.008541 18 H 4.875060 4.662165 3.486521 2.137711 2.701498 19 H 4.600874 3.453376 2.142922 2.773940 4.221039 6 7 8 9 10 6 C 0.000000 7 H 4.881178 0.000000 8 H 2.183503 4.769041 0.000000 9 H 3.442327 2.442899 2.493143 0.000000 10 C 4.218760 1.080267 4.573218 2.638753 0.000000 11 C 3.673895 4.021939 5.302089 4.656300 2.941978 12 H 2.130375 5.614018 4.305301 5.012559 4.656991 13 H 1.088486 5.939366 2.457667 4.305688 5.304768 14 H 4.601084 3.724679 6.001647 4.924225 2.703189 15 S 5.426411 3.566606 5.903583 4.475421 3.248911 16 O 5.225527 4.337454 6.201324 5.162354 3.691401 17 O 6.454831 3.381277 6.661598 4.800243 3.420674 18 H 4.042969 5.102418 5.933679 5.611770 4.022442 19 H 4.920453 1.796992 5.560954 3.718935 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080739 3.717096 5.560809 0.000000 15 S 3.999943 5.559472 6.350608 3.727660 0.000000 16 O 3.292424 4.845332 6.086460 3.110947 1.407848 17 O 4.869916 6.712905 7.437387 4.355046 1.408426 18 H 1.080591 2.436383 4.763824 1.799605 4.736426 19 H 2.704728 4.924073 6.003199 2.091816 3.286076 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 3.774370 5.704548 0.000000 19 H 3.521689 3.345367 3.727598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024589 0.5685144 0.5181590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673491034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.129517767591E-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=8.98D-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 0.000023764 -0.000032660 -0.000028252 2 6 -0.000006778 0.000003848 0.000032439 3 6 -0.000090321 0.000004874 0.000117327 4 6 -0.000122692 0.000003901 0.000075792 5 6 -0.000109332 -0.000038739 0.000032458 6 6 -0.000032466 -0.000045669 -0.000011894 7 1 -0.000013633 0.000004800 0.000020819 8 1 0.000011190 0.000000438 -0.000004426 9 1 0.000003117 0.000003381 0.000002375 10 6 -0.000176907 0.000046053 0.000207717 11 6 -0.000154357 0.000026792 0.000078971 12 1 -0.000012520 -0.000006105 0.000003842 13 1 -0.000000321 -0.000006256 -0.000002846 14 1 -0.000015038 0.000004505 0.000008290 15 16 0.000504568 0.000089710 -0.000360888 16 8 0.000435394 0.000075627 -0.000052050 17 8 -0.000205066 -0.000138080 -0.000146113 18 1 -0.000014530 0.000001177 0.000005113 19 1 -0.000024071 0.000002405 0.000021325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504568 RMS 0.000121932 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902104 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23258 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725736 -1.194803 -0.540712 2 6 0 -1.622054 -1.544502 0.147615 3 6 0 -0.793699 -0.552990 0.855732 4 6 0 -1.192993 0.874259 0.733817 5 6 0 -2.424489 1.166653 -0.019696 6 6 0 -3.144070 0.199686 -0.620564 7 1 0 0.571366 -1.984705 1.670299 8 1 0 -3.341387 -1.930912 -1.055711 9 1 0 -1.301068 -2.583581 0.219893 10 6 0 0.270013 -0.951848 1.573555 11 6 0 -0.476385 1.877485 1.267764 12 1 0 -2.722492 2.214378 -0.071223 13 1 0 -4.052003 0.418508 -1.179656 14 1 0 0.442886 1.734906 1.817847 15 16 0 2.278573 -0.113216 -0.875072 16 8 0 1.987607 1.264044 -0.863861 17 8 0 3.188725 -0.975035 -0.233046 18 1 0 -0.751535 2.918456 1.176685 19 1 0 0.901740 -0.281214 2.137628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436941 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.047641 2.706184 2.139330 3.487640 4.665007 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130000 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343816 2.486003 3.779793 11 C 4.215343 3.778530 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134018 14 H 4.917943 4.219973 2.772955 2.142880 3.452726 15 S 5.130763 4.278943 3.553581 3.951632 4.948587 16 O 5.325969 4.684086 3.740892 3.580603 4.493182 17 O 5.926533 4.859299 4.150091 4.853262 6.011698 18 H 4.875020 4.662058 3.486506 2.137700 2.701650 19 H 4.600732 3.453344 2.142810 2.773753 4.220683 6 7 8 9 10 6 C 0.000000 7 H 4.880992 0.000000 8 H 2.183514 4.769031 0.000000 9 H 3.442325 2.443018 2.493200 0.000000 10 C 4.218549 1.080263 4.573163 2.638797 0.000000 11 C 3.673872 4.021981 5.301948 4.656098 2.942064 12 H 2.130373 5.613796 4.305308 5.012545 4.656755 13 H 1.088489 5.939126 2.457664 4.305685 5.304514 14 H 4.600979 3.724753 6.001357 4.923836 2.703370 15 S 5.437622 3.591092 5.909365 4.485028 3.276185 16 O 5.246538 4.356842 6.216327 5.176304 3.715010 17 O 6.452475 3.390092 6.650777 4.790701 3.432670 18 H 4.043024 5.102423 5.933574 5.611582 4.022477 19 H 4.920109 1.797061 5.560849 3.719001 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572037 2.494268 0.000000 14 H 1.080731 3.717270 5.560751 0.000000 15 S 4.018012 5.574452 6.360164 3.746613 0.000000 16 O 3.315326 4.869953 6.106680 3.130404 1.407704 17 O 4.880812 6.718707 7.434122 4.369162 1.408299 18 H 1.080567 2.436734 4.763945 1.799589 4.752083 19 H 2.704787 4.923623 6.002795 2.092259 3.316663 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 3.795234 5.715965 0.000000 19 H 3.546246 3.366271 3.727549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942471 0.5658409 0.5162826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844831694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.130076221160E-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=5.11D-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 0.000022479 -0.000032068 -0.000024827 2 6 -0.000007643 0.000002239 0.000033113 3 6 -0.000084631 0.000001441 0.000114072 4 6 -0.000113294 0.000001630 0.000068917 5 6 -0.000101083 -0.000037773 0.000028920 6 6 -0.000029755 -0.000044025 -0.000011160 7 1 -0.000013696 0.000004367 0.000020251 8 1 0.000010664 0.000000469 -0.000003858 9 1 0.000002765 0.000003064 0.000002556 10 6 -0.000173738 0.000041496 0.000199838 11 6 -0.000138849 0.000023928 0.000066026 12 1 -0.000011538 -0.000005820 0.000003401 13 1 -0.000000206 -0.000005958 -0.000002630 14 1 -0.000013507 0.000004118 0.000006989 15 16 0.000479406 0.000091406 -0.000336039 16 8 0.000417508 0.000070963 -0.000040213 17 8 -0.000208304 -0.000122270 -0.000149389 18 1 -0.000012881 0.000001008 0.000003793 19 1 -0.000023696 0.000001786 0.000020240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479406 RMS 0.000116052 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174562 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50186 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724669 -1.196764 -0.542286 2 6 0 -1.622618 -1.544806 0.149469 3 6 0 -0.799245 -0.552328 0.862053 4 6 0 -1.199471 0.874464 0.737799 5 6 0 -2.430166 1.164829 -0.017855 6 6 0 -3.146100 0.196852 -0.621442 7 1 0 0.562684 -1.982425 1.684582 8 1 0 -3.336720 -1.933553 -1.060555 9 1 0 -1.299371 -2.583211 0.221435 10 6 0 0.260531 -0.949953 1.586264 11 6 0 -0.484340 1.878898 1.271401 12 1 0 -2.730565 2.211884 -0.068749 13 1 0 -4.053326 0.414163 -1.182273 14 1 0 0.434381 1.737669 1.822734 15 16 0 2.287604 -0.110067 -0.883568 16 8 0 2.005549 1.268840 -0.865608 17 8 0 3.182882 -0.984053 -0.237352 18 1 0 -0.760338 2.919506 1.179026 19 1 0 0.888802 -0.278345 2.153027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875718 2.469020 1.346795 7 H 4.047579 2.706220 2.139295 3.487607 4.664831 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674651 2.442228 1.343767 2.485960 3.779596 11 C 4.215238 3.778380 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962628 3.470309 2.134015 14 H 4.917705 4.219681 2.772874 2.142821 3.452759 15 S 5.140064 4.291325 3.573712 3.969612 4.963080 16 O 5.344034 4.702189 3.764084 3.605357 4.517197 17 O 5.919239 4.853546 4.153602 4.859015 6.014331 18 H 4.874956 4.661931 3.486491 2.137689 2.701803 19 H 4.600585 3.453317 2.142705 2.773576 4.220311 6 7 8 9 10 6 C 0.000000 7 H 4.880786 0.000000 8 H 2.183525 4.769016 0.000000 9 H 3.442324 2.443153 2.493259 0.000000 10 C 4.218324 1.080260 4.573109 2.638861 0.000000 11 C 3.673840 4.022038 5.301780 4.655870 2.942170 12 H 2.130374 5.613545 4.305316 5.012530 4.656494 13 H 1.088492 5.938858 2.457663 4.305684 5.304240 14 H 4.600865 3.724869 6.001036 4.923420 2.703601 15 S 5.448673 3.616139 5.915187 4.494870 3.303710 16 O 5.267661 4.376763 6.231626 5.190612 3.738958 17 O 6.449657 3.399414 6.639610 4.781045 3.444833 18 H 4.043067 5.102441 5.933435 5.611367 4.022528 19 H 4.919749 1.797132 5.560743 3.719081 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080723 3.717455 5.560688 0.000000 15 S 4.035287 5.589043 6.369570 3.764656 0.000000 16 O 3.337442 4.894394 6.127047 3.148897 1.407573 17 O 4.890945 6.723935 7.430383 4.382463 1.408179 18 H 1.080544 2.437102 4.764058 1.799570 4.766818 19 H 2.704899 4.923144 6.002368 2.092822 3.347517 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 3.815148 5.726508 0.000000 19 H 3.571143 3.387439 3.727545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861692 0.5632280 0.5144329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3070149353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000437 0.000004 0.000367 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) = -0.130606519704E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021210 -0.000031562 -0.000021474 2 6 -0.000008199 0.000000815 0.000033491 3 6 -0.000078864 -0.000001330 0.000110286 4 6 -0.000104440 -0.000000179 0.000062452 5 6 -0.000093514 -0.000036798 0.000025668 6 6 -0.000027418 -0.000042608 -0.000010296 7 1 -0.000013620 0.000004044 0.000019539 8 1 0.000010132 0.000000464 -0.000003305 9 1 0.000002464 0.000002782 0.000002697 10 6 -0.000169423 0.000037761 0.000190835 11 6 -0.000124897 0.000021385 0.000054324 12 1 -0.000010640 -0.000005558 0.000002994 13 1 -0.000000128 -0.000005703 -0.000002404 14 1 -0.000012130 0.000003777 0.000005808 15 16 0.000453525 0.000092439 -0.000310091 16 8 0.000401281 0.000065612 -0.000029602 17 8 -0.000210744 -0.000107430 -0.000152605 18 1 -0.000011415 0.000000811 0.000002638 19 1 -0.000023180 0.000001278 0.000019046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453525 RMS 0.000110283 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588691 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.77114 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723633 -1.198791 -0.543738 2 6 0 -1.623234 -1.545203 0.151443 3 6 0 -0.804800 -0.551775 0.868401 4 6 0 -1.205774 0.874587 0.741591 5 6 0 -2.435702 1.162943 -0.016123 6 6 0 -3.148081 0.193963 -0.622294 7 1 0 0.553740 -1.980306 1.699116 8 1 0 -3.332124 -1.936247 -1.065201 9 1 0 -1.297783 -2.582943 0.223169 10 6 0 0.250912 -0.948197 1.599093 11 6 0 -0.491889 1.880232 1.274529 12 1 0 -2.738435 2.209338 -0.066452 13 1 0 -4.054618 0.409773 -1.184820 14 1 0 0.426341 1.740342 1.827003 15 16 0 2.296499 -0.106739 -0.891936 16 8 0 2.023702 1.273799 -0.866968 17 8 0 3.176652 -0.993035 -0.241963 18 1 0 -0.768586 2.920499 1.180665 19 1 0 0.875691 -0.275634 2.168577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469005 1.346793 7 H 4.047509 2.706256 2.139257 3.487572 4.664635 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089939 2.187465 3.497391 3.922217 10 C 3.674566 2.442239 1.343722 2.485917 3.779382 11 C 4.215110 3.778209 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.917443 4.219368 2.772801 2.142767 3.452795 15 S 5.149324 4.303734 3.593731 3.987145 4.977235 16 O 5.362403 4.720601 3.787433 3.629923 4.541201 17 O 5.911579 4.847532 4.156872 4.864263 6.016458 18 H 4.874866 4.661783 3.486475 2.137679 2.701958 19 H 4.600435 3.453297 2.142606 2.773408 4.219922 6 7 8 9 10 6 C 0.000000 7 H 4.880560 0.000000 8 H 2.183536 4.768997 0.000000 9 H 3.442327 2.443303 2.493322 0.000000 10 C 4.218084 1.080259 4.573057 2.638943 0.000000 11 C 3.673798 4.022110 5.301582 4.655615 2.942295 12 H 2.130377 5.613267 4.305326 5.012516 4.656206 13 H 1.088494 5.938563 2.457665 4.305685 5.303946 14 H 4.600743 3.725025 6.000684 4.922975 2.703878 15 S 5.459540 3.641568 5.921023 4.504876 3.331321 16 O 5.288974 4.397133 6.247284 5.205297 3.763177 17 O 6.446384 3.409130 6.628087 4.771239 3.457088 18 H 4.043100 5.102473 5.933264 5.611125 4.022594 19 H 4.919372 1.797207 5.560635 3.719177 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080715 3.717652 5.560619 0.000000 15 S 4.051757 5.603231 6.378813 3.781776 0.000000 16 O 3.358864 4.918740 6.147645 3.166497 1.407455 17 O 4.900368 6.728614 7.426178 4.395019 1.408068 18 H 1.080522 2.437489 4.764165 1.799549 4.780648 19 H 2.705061 4.922636 6.001916 2.093501 3.378456 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 3.834226 5.736247 0.000000 19 H 3.596277 3.408782 3.727584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782497 0.5606782 0.5126090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351445498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109385118E-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=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-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 0.000019932 -0.000031116 -0.000018174 2 6 -0.000008444 -0.000000426 0.000033576 3 6 -0.000073034 -0.000003443 0.000105905 4 6 -0.000096080 -0.000001551 0.000056320 5 6 -0.000086551 -0.000035806 0.000022655 6 6 -0.000025422 -0.000041389 -0.000009302 7 1 -0.000013395 0.000003819 0.000018686 8 1 0.000009589 0.000000422 -0.000002765 9 1 0.000002209 0.000002536 0.000002802 10 6 -0.000163845 0.000034779 0.000180724 11 6 -0.000112392 0.000019156 0.000043784 12 1 -0.000009819 -0.000005318 0.000002616 13 1 -0.000000084 -0.000005487 -0.000002168 14 1 -0.000010899 0.000003479 0.000004742 15 16 0.000426820 0.000092869 -0.000283128 16 8 0.000386452 0.000059401 -0.000019960 17 8 -0.000212407 -0.000093401 -0.000155700 18 1 -0.000010122 0.000000597 0.000001635 19 1 -0.000022509 0.000000879 0.000017752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426820 RMS 0.000104584 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188475 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.04042 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722628 -1.200896 -0.545054 2 6 0 -1.623885 -1.545691 0.153530 3 6 0 -0.810342 -0.551312 0.874742 4 6 0 -1.211910 0.874640 0.745184 5 6 0 -2.441116 1.160994 -0.014501 6 6 0 -3.150029 0.191002 -0.623108 7 1 0 0.544617 -1.978303 1.713808 8 1 0 -3.327605 -1.939016 -1.069619 9 1 0 -1.296275 -2.582769 0.225089 10 6 0 0.241219 -0.946539 1.611960 11 6 0 -0.499069 1.881504 1.277163 12 1 0 -2.746129 2.206733 -0.064336 13 1 0 -4.055904 0.405312 -1.187277 14 1 0 0.418730 1.742951 1.830675 15 16 0 2.305221 -0.103243 -0.900129 16 8 0 2.042132 1.278920 -0.867937 17 8 0 3.170027 -1.002006 -0.246908 18 1 0 -0.776340 2.921446 1.181641 19 1 0 0.862479 -0.273030 2.184168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 4.047432 2.706293 2.139217 3.487535 4.664422 8 H 1.089031 2.133884 3.470286 3.960598 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922222 10 C 3.674479 2.442257 1.343680 2.485875 3.779151 11 C 4.214959 3.778019 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134010 14 H 4.917158 4.219035 2.772736 2.142718 3.452834 15 S 5.158506 4.316101 3.613539 4.004188 4.991026 16 O 5.381140 4.739356 3.810942 3.654366 4.565278 17 O 5.903543 4.841232 4.159875 4.869026 6.018097 18 H 4.874753 4.661616 3.486458 2.137670 2.702115 19 H 4.600280 3.453283 2.142513 2.773249 4.219514 6 7 8 9 10 6 C 0.000000 7 H 4.880314 0.000000 8 H 2.183548 4.768974 0.000000 9 H 3.442332 2.443470 2.493389 0.000000 10 C 4.217830 1.080260 4.573006 2.639043 0.000000 11 C 3.673747 4.022195 5.301356 4.655334 2.942438 12 H 2.130383 5.612961 4.305339 5.012502 4.655893 13 H 1.088497 5.938241 2.457668 4.305689 5.303630 14 H 4.600612 3.725217 6.000301 4.922500 2.704201 15 S 5.470199 3.667185 5.926848 4.514969 3.358845 16 O 5.310559 4.417857 6.263374 5.220374 3.787590 17 O 6.442662 3.419114 6.616197 4.761244 3.469348 18 H 4.043123 5.102517 5.933061 5.610856 4.022674 19 H 4.918978 1.797285 5.560525 3.719288 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572055 2.494319 0.000000 14 H 1.080707 3.717861 5.560545 0.000000 15 S 4.067415 5.616999 6.387879 3.797970 0.000000 16 O 3.379684 4.943081 6.168566 3.183279 1.407347 17 O 4.909143 6.732773 7.421517 4.406901 1.407963 18 H 1.080501 2.437897 4.764267 1.799524 4.793592 19 H 2.705270 4.922098 6.001439 2.094290 3.409284 16 17 18 19 16 O 0.000000 17 O 2.619245 0.000000 18 H 3.852589 5.745262 0.000000 19 H 3.621529 3.430205 3.727662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705142 0.5581944 0.5108099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7691002518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.131585288259E-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018633 -0.000030710 -0.000014928 2 6 -0.000008394 -0.000001492 0.000033371 3 6 -0.000067166 -0.000004925 0.000100912 4 6 -0.000088181 -0.000002508 0.000050488 5 6 -0.000080131 -0.000034792 0.000019846 6 6 -0.000023734 -0.000040341 -0.000008197 7 1 -0.000013016 0.000003676 0.000017700 8 1 0.000009030 0.000000345 -0.000002237 9 1 0.000001997 0.000002324 0.000002873 10 6 -0.000156996 0.000032468 0.000169628 11 6 -0.000101214 0.000017236 0.000034313 12 1 -0.000009065 -0.000005099 0.000002263 13 1 -0.000000072 -0.000005305 -0.000001919 14 1 -0.000009804 0.000003226 0.000003776 15 16 0.000399353 0.000092840 -0.000255365 16 8 0.000372774 0.000052120 -0.000011059 17 8 -0.000213343 -0.000080024 -0.000158624 18 1 -0.000008991 0.000000377 0.000000774 19 1 -0.000021680 0.000000585 0.000016384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399353 RMS 0.000098951 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037015 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.30970 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721657 -1.203091 -0.546219 2 6 0 -1.624554 -1.546264 0.155722 3 6 0 -0.815843 -0.550918 0.881041 4 6 0 -1.217888 0.874634 0.748570 5 6 0 -2.446425 1.158975 -0.012989 6 6 0 -3.151960 0.187955 -0.623873 7 1 0 0.535405 -1.976370 1.728556 8 1 0 -3.323173 -1.941884 -1.073774 9 1 0 -1.294820 -2.582681 0.227190 10 6 0 0.231520 -0.944937 1.624781 11 6 0 -0.505915 1.882734 1.279320 12 1 0 -2.753677 2.204062 -0.062404 13 1 0 -4.057209 0.400750 -1.189624 14 1 0 0.411513 1.745527 1.833766 15 16 0 2.313730 -0.099591 -0.908099 16 8 0 2.060905 1.284197 -0.868499 17 8 0 3.162994 -1.010993 -0.252215 18 1 0 -0.783663 2.922361 1.181992 19 1 0 0.849246 -0.270480 2.199686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458150 2.438904 2.875438 2.468960 1.346788 7 H 4.047346 2.706330 2.139174 3.487496 4.664191 8 H 1.089014 2.133888 3.470273 3.960547 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442281 1.343640 2.485833 3.778906 11 C 4.214786 3.777811 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470289 2.134009 14 H 4.916852 4.218683 2.772678 2.142674 3.452877 15 S 5.167571 4.328356 3.633036 4.020696 5.004427 16 O 5.400311 4.758481 3.834607 3.678742 4.589510 17 O 5.895121 4.834620 4.162581 4.873324 6.019267 18 H 4.874617 4.661431 3.486441 2.137661 2.702275 19 H 4.600120 3.453274 2.142426 2.773096 4.219090 6 7 8 9 10 6 C 0.000000 7 H 4.880050 0.000000 8 H 2.183561 4.768948 0.000000 9 H 3.442339 2.443652 2.493460 0.000000 10 C 4.217561 1.080263 4.572957 2.639162 0.000000 11 C 3.673687 4.022293 5.301103 4.655027 2.942597 12 H 2.130391 5.612629 4.305353 5.012489 4.655555 13 H 1.088499 5.937893 2.457674 4.305695 5.303295 14 H 4.600474 3.725444 5.999889 4.921996 2.704565 15 S 5.480624 3.692789 5.932636 4.525069 3.386103 16 O 5.332500 4.438822 6.279970 5.235854 3.812104 17 O 6.438498 3.429232 6.603929 4.751014 3.481525 18 H 4.043137 5.102571 5.932830 5.610563 4.022767 19 H 4.918567 1.797365 5.560415 3.719413 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637406 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080698 3.718083 5.560466 0.000000 15 S 4.082256 5.630332 6.396754 3.813229 0.000000 16 O 3.399991 4.967509 6.189904 3.199305 1.407252 17 O 4.917331 6.736439 7.416406 4.418186 1.407866 18 H 1.080482 2.438325 4.764366 1.799497 4.805676 19 H 2.705524 4.921530 6.000939 2.095183 3.439804 16 17 18 19 16 O 0.000000 17 O 2.619599 0.000000 18 H 3.870357 5.753635 0.000000 19 H 3.646765 3.451610 3.727777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629898 0.5557802 0.5090347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091678228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034615669E-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=6.47D-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=1.70D-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=8.37D-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=9.84D-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 0.000017308 -0.000030322 -0.000011756 2 6 -0.000008068 -0.000002392 0.000032891 3 6 -0.000061309 -0.000005812 0.000095355 4 6 -0.000080725 -0.000003082 0.000044907 5 6 -0.000074210 -0.000033751 0.000017227 6 6 -0.000022321 -0.000039440 -0.000006992 7 1 -0.000012495 0.000003601 0.000016610 8 1 0.000008455 0.000000236 -0.000001724 9 1 0.000001827 0.000002146 0.000002907 10 6 -0.000148947 0.000030737 0.000157746 11 6 -0.000091250 0.000015619 0.000025826 12 1 -0.000008369 -0.000004901 0.000001932 13 1 -0.000000088 -0.000005154 -0.000001659 14 1 -0.000008835 0.000003014 0.000002902 15 16 0.000371355 0.000092525 -0.000227123 16 8 0.000359994 0.000043588 -0.000002701 17 8 -0.000213615 -0.000067161 -0.000161349 18 1 -0.000008010 0.000000162 0.000000042 19 1 -0.000020698 0.000000389 0.000014961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371355 RMS 0.000093418 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205360 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57898 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720722 -1.205390 -0.547218 2 6 0 -1.625223 -1.546916 0.158011 3 6 0 -0.821274 -0.550571 0.887260 4 6 0 -1.223716 0.874583 0.751738 5 6 0 -2.451649 1.156883 -0.011591 6 6 0 -3.153892 0.184803 -0.624575 7 1 0 0.526201 -1.974455 1.743262 8 1 0 -3.318834 -1.944876 -1.077629 9 1 0 -1.293384 -2.582669 0.229462 10 6 0 0.221884 -0.943349 1.637470 11 6 0 -0.512463 1.883941 1.281011 12 1 0 -2.761109 2.201318 -0.060660 13 1 0 -4.058559 0.396057 -1.191837 14 1 0 0.404656 1.748103 1.836288 15 16 0 2.321985 -0.095794 -0.915803 16 8 0 2.080083 1.289622 -0.868627 17 8 0 3.155543 -1.020022 -0.257916 18 1 0 -0.790619 2.923258 1.181754 19 1 0 0.836075 -0.267926 2.215019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873082 2.525346 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 4.047254 2.706369 2.139129 3.487455 4.663944 8 H 1.088997 2.133893 3.470257 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497173 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778645 11 C 4.214593 3.777584 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497771 2.187189 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.916524 4.218313 2.772627 2.142634 3.452923 15 S 5.176480 4.340424 3.652114 4.036622 5.017407 16 O 5.419974 4.777993 3.858410 3.703097 4.613971 17 O 5.886301 4.827663 4.164959 4.877175 6.019983 18 H 4.874461 4.661230 3.486424 2.137652 2.702438 19 H 4.599956 3.453271 2.142344 2.772951 4.218650 6 7 8 9 10 6 C 0.000000 7 H 4.879768 0.000000 8 H 2.183574 4.768919 0.000000 9 H 3.442350 2.443850 2.493534 0.000000 10 C 4.217279 1.080268 4.572910 2.639298 0.000000 11 C 3.673619 4.022402 5.300825 4.654697 2.942771 12 H 2.130402 5.612274 4.305370 5.012477 4.655193 13 H 1.088501 5.937521 2.457683 4.305705 5.302941 14 H 4.600328 3.725703 5.999449 4.921465 2.704968 15 S 5.490790 3.718176 5.938361 4.535093 3.412913 16 O 5.354875 4.459900 6.297139 5.251735 3.836612 17 O 6.433896 3.439345 6.591270 4.740501 3.493526 18 H 4.043145 5.102636 5.932572 5.610246 4.022871 19 H 4.918140 1.797448 5.560303 3.719553 1.080274 11 12 13 14 15 11 C 0.000000 12 H 2.637654 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080690 3.718317 5.560383 0.000000 15 S 4.096271 5.643212 6.405423 3.827546 0.000000 16 O 3.419862 4.992108 6.211751 3.214628 1.407167 17 O 4.924994 6.739637 7.410854 4.428949 1.407776 18 H 1.080464 2.438774 4.764463 1.799468 4.816920 19 H 2.705819 4.920936 6.000415 2.096171 3.469814 16 17 18 19 16 O 0.000000 17 O 2.619931 0.000000 18 H 3.887642 5.761449 0.000000 19 H 3.671837 3.472893 3.727925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557053 0.5534395 0.5072833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2557171783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.132457813956E-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=6.75D-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=1.88D-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=9.67D-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 0.000015974 -0.000029933 -0.000008685 2 6 -0.000007486 -0.000003132 0.000032155 3 6 -0.000055531 -0.000006157 0.000089293 4 6 -0.000073703 -0.000003311 0.000039577 5 6 -0.000068748 -0.000032682 0.000014793 6 6 -0.000021161 -0.000038657 -0.000005705 7 1 -0.000011846 0.000003578 0.000015442 8 1 0.000007866 0.000000099 -0.000001239 9 1 0.000001692 0.000001999 0.000002911 10 6 -0.000139847 0.000029503 0.000145331 11 6 -0.000082389 0.000014292 0.000018229 12 1 -0.000007728 -0.000004722 0.000001621 13 1 -0.000000124 -0.000005032 -0.000001393 14 1 -0.000007979 0.000002840 0.000002110 15 16 0.000343140 0.000092190 -0.000198842 16 8 0.000347879 0.000033622 0.000005277 17 8 -0.000213262 -0.000054738 -0.000163817 18 1 -0.000007162 -0.000000039 -0.000000577 19 1 -0.000019582 0.000000280 0.000013520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347879 RMS 0.000088043 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044764737 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.84825 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719825 -1.207804 -0.548035 2 6 0 -1.625869 -1.547640 0.160389 3 6 0 -0.826604 -0.550249 0.893360 4 6 0 -1.229399 0.874501 0.754673 5 6 0 -2.456804 1.154713 -0.010309 6 6 0 -3.155842 0.181531 -0.625201 7 1 0 0.517103 -1.972509 1.757825 8 1 0 -3.314599 -1.948016 -1.081146 9 1 0 -1.291935 -2.582724 0.231895 10 6 0 0.212387 -0.941731 1.649942 11 6 0 -0.518745 1.885148 1.282242 12 1 0 -2.768453 2.198493 -0.059109 13 1 0 -4.059983 0.391203 -1.193891 14 1 0 0.398130 1.750713 1.838247 15 16 0 2.329945 -0.091864 -0.923198 16 8 0 2.099716 1.295179 -0.868281 17 8 0 3.147661 -1.029120 -0.264041 18 1 0 -0.797269 2.924152 1.180953 19 1 0 0.823054 -0.265313 2.230054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873049 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.047155 2.706408 2.139082 3.487413 4.663683 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130157 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778371 11 C 4.214382 3.777341 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.916178 4.217927 2.772582 2.142599 3.452973 15 S 5.185195 4.352230 3.670668 4.051918 5.029939 16 O 5.440171 4.797891 3.882310 3.727460 4.638720 17 O 5.877072 4.820331 4.166974 4.880595 6.020260 18 H 4.874287 4.661014 3.486406 2.137644 2.702605 19 H 4.599789 3.453273 2.142267 2.772813 4.218195 6 7 8 9 10 6 C 0.000000 7 H 4.879470 0.000000 8 H 2.183589 4.768888 0.000000 9 H 3.442363 2.444062 2.493612 0.000000 10 C 4.216984 1.080275 4.572863 2.639450 0.000000 11 C 3.673545 4.022521 5.300523 4.654345 2.942958 12 H 2.130415 5.611896 4.305389 5.012467 4.654811 13 H 1.088504 5.937127 2.457694 4.305717 5.302569 14 H 4.600177 3.725990 5.998984 4.920910 2.705404 15 S 5.500673 3.743141 5.943999 4.544956 3.439095 16 O 5.377750 4.480946 6.314937 5.267998 3.860987 17 O 6.428862 3.449313 6.578209 4.729656 3.505253 18 H 4.043146 5.102709 5.932290 5.609909 4.022985 19 H 4.917699 1.797533 5.560189 3.719705 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080683 3.718563 5.560296 0.000000 15 S 4.109449 5.655621 6.413876 3.840909 0.000000 16 O 3.439353 5.016952 6.234187 3.229272 1.407092 17 O 4.932188 6.742394 7.404867 4.439257 1.407692 18 H 1.080446 2.439241 4.764558 1.799437 4.827346 19 H 2.706151 4.920318 5.999872 2.097244 3.499115 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 3.904540 5.768781 0.000000 19 H 3.696577 3.493953 3.728102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486911 0.5511774 0.5055561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0092303561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.132855496211E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-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 0.000014645 -0.000029522 -0.000005761 2 6 -0.000006671 -0.000003717 0.000031192 3 6 -0.000049894 -0.000006031 0.000082862 4 6 -0.000067110 -0.000003239 0.000034494 5 6 -0.000063723 -0.000031590 0.000012548 6 6 -0.000020211 -0.000037976 -0.000004370 7 1 -0.000011086 0.000003599 0.000014221 8 1 0.000007267 -0.000000060 -0.000000784 9 1 0.000001591 0.000001887 0.000002883 10 6 -0.000129923 0.000028689 0.000132672 11 6 -0.000074523 0.000013245 0.000011424 12 1 -0.000007143 -0.000004561 0.000001338 13 1 -0.000000181 -0.000004933 -0.000001119 14 1 -0.000007227 0.000002703 0.000001393 15 16 0.000315178 0.000092013 -0.000170928 16 8 0.000336210 0.000022083 0.000012999 17 8 -0.000212405 -0.000042617 -0.000166048 18 1 -0.000006437 -0.000000217 -0.000001098 19 1 -0.000018354 0.000000245 0.000012084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336210 RMS 0.000082908 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835522 at pt 381 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.11752 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766627 -1.137208 -0.432185 2 6 0 -1.612225 -1.553238 0.144123 3 6 0 -0.632349 -0.604040 0.661498 4 6 0 -0.931638 0.813390 0.528724 5 6 0 -2.175127 1.198085 -0.124486 6 6 0 -3.057732 0.272218 -0.573678 7 1 0 0.849651 -2.091394 1.130011 8 1 0 -3.505199 -1.847538 -0.804362 9 1 0 -1.384334 -2.612418 0.255854 10 6 0 0.594640 -1.039261 1.109637 11 6 0 0.011743 1.761269 0.853759 12 1 0 -2.372646 2.265546 -0.228749 13 1 0 -3.994815 0.555462 -1.047512 14 1 0 0.818492 1.591706 1.558831 15 16 0 1.930271 -0.169355 -0.579491 16 8 0 1.399323 1.190546 -0.523167 17 8 0 3.206399 -0.647312 -0.148246 18 1 0 -0.093461 2.798989 0.557716 19 1 0 1.197600 -0.470768 1.810928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355675 0.000000 3 C 2.456736 1.459044 0.000000 4 C 2.845235 2.492397 1.454754 0.000000 5 C 2.428610 2.821133 2.499118 1.456344 0.000000 6 C 1.446114 2.436600 2.859365 2.455287 1.355727 7 H 4.053196 2.705998 2.151291 3.460102 4.641521 8 H 1.090217 2.137659 3.456631 3.934574 3.392218 9 H 2.135503 1.089165 2.182569 3.466345 3.910236 10 C 3.699314 2.463057 1.376862 2.469676 3.768340 11 C 4.215941 3.758566 2.458965 1.376260 2.461004 12 H 3.431522 3.911570 3.472131 2.181519 1.090576 13 H 2.179956 3.397550 3.946053 3.454577 2.139207 14 H 4.925870 4.219059 2.780548 2.174823 3.456913 15 S 4.797842 3.871438 2.880283 3.222492 4.351002 16 O 4.773034 4.128323 2.958321 2.584976 3.596623 17 O 5.999805 4.911754 3.923461 4.440190 5.689190 18 H 4.859976 4.628130 3.446996 2.155455 2.713231 19 H 4.603346 3.441671 2.165102 2.797635 4.231570 6 7 8 9 10 6 C 0.000000 7 H 4.874101 0.000000 8 H 2.178717 4.771372 0.000000 9 H 3.436497 2.454854 2.491419 0.000000 10 C 4.230053 1.082788 4.596236 2.668353 0.000000 11 C 3.698178 3.952394 5.304878 4.629866 2.871970 12 H 2.135807 5.586801 4.304818 5.000613 4.638729 13 H 1.087598 5.934333 2.464397 4.306836 5.315970 14 H 4.616682 3.708110 6.008942 4.921874 2.678408 15 S 5.007514 2.790048 5.693084 4.201543 2.322456 16 O 4.550958 3.715678 5.776102 4.776834 2.878472 17 O 6.345539 3.045254 6.849568 5.009967 2.925266 18 H 4.056048 5.013265 5.923295 5.571427 3.938307 19 H 4.934189 1.791967 5.554418 3.697473 1.085612 11 12 13 14 15 11 C 0.000000 12 H 2.666726 0.000000 13 H 4.595792 2.495234 0.000000 14 H 1.084769 3.719256 5.570884 0.000000 15 S 3.076080 4.956497 5.987575 2.984930 0.000000 16 O 2.036425 3.933199 5.456647 2.198410 1.460962 17 O 4.124452 6.294201 7.356143 3.691803 1.429306 18 H 1.084238 2.469367 4.778151 1.814228 3.768262 19 H 2.702669 4.939063 6.015397 2.112125 2.518285 16 17 18 19 16 O 0.000000 17 O 2.604575 0.000000 18 H 2.446181 4.823324 0.000000 19 H 2.872047 2.811549 3.732116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253518 0.6934988 0.5933531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6694616493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.021079 -0.003764 -0.017996 Rot= 0.999996 -0.000245 -0.001393 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392517868340E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161269 0.000282397 0.000022367 2 6 0.000267908 0.000150519 0.000260624 3 6 -0.000449149 0.000343875 -0.000530294 4 6 -0.000245456 -0.000759401 -0.000500951 5 6 0.000483308 -0.000001811 0.000213709 6 6 -0.000015246 -0.000254654 0.000087545 7 1 0.000046854 0.000020802 -0.000087389 8 1 0.000005475 0.000003434 0.000008851 9 1 0.000003849 0.000009042 0.000009963 10 6 0.001706578 0.000535563 -0.001637951 11 6 0.002622422 -0.000546305 -0.001926651 12 1 0.000025733 -0.000005881 0.000006022 13 1 0.000005908 0.000011911 0.000018356 14 1 -0.000187774 0.000057387 0.000056143 15 16 -0.001716954 -0.001084101 0.001861801 16 8 -0.002297100 0.001049716 0.002083803 17 8 -0.000129395 0.000378336 0.000183674 18 1 0.000151702 -0.000073706 -0.000171793 19 1 -0.000117392 -0.000117124 0.000042170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622422 RMS 0.000811367 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 = 0.000004264 at pt 39 Maximum DWI gradient std dev = 0.074676597 at pt 41 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 -2.767213 -1.135784 -0.431786 2 6 0 -1.611166 -1.552111 0.145571 3 6 0 -0.633482 -0.602332 0.658333 4 6 0 -0.931324 0.809617 0.525524 5 6 0 -2.172464 1.197602 -0.123312 6 6 0 -3.057596 0.271228 -0.572877 7 1 0 0.855478 -2.088237 1.119260 8 1 0 -3.504710 -1.847496 -0.803620 9 1 0 -1.383878 -2.611335 0.257021 10 6 0 0.605546 -1.034713 1.096121 11 6 0 0.029177 1.755615 0.838084 12 1 0 -2.370324 2.264907 -0.227651 13 1 0 -3.994393 0.556687 -1.045785 14 1 0 0.814872 1.591055 1.568659 15 16 0 1.924844 -0.171655 -0.573978 16 8 0 1.386432 1.195069 -0.510735 17 8 0 3.205810 -0.645252 -0.147168 18 1 0 -0.075537 2.792167 0.535979 19 1 0 1.193219 -0.474735 1.817417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357613 0.000000 3 C 2.454737 1.456321 0.000000 4 C 2.841041 2.486827 1.449120 0.000000 5 C 2.427668 2.819268 2.493831 1.453254 0.000000 6 C 1.443576 2.435753 2.855751 2.453035 1.357843 7 H 4.054232 2.705519 2.153455 3.455827 4.637796 8 H 1.090274 2.138627 3.454227 3.930545 3.392686 9 H 2.136661 1.089053 2.181797 3.461187 3.908263 10 C 3.704081 2.466791 1.383403 2.467611 3.766641 11 C 4.218122 3.756508 2.455880 1.383896 2.466350 12 H 3.429852 3.909635 3.467369 2.180794 1.090493 13 H 2.178859 3.397960 3.942469 3.451865 2.140362 14 H 4.926333 4.217859 2.781613 2.178985 3.455684 15 S 4.792198 3.863519 2.872126 3.213954 4.343490 16 O 4.763599 4.118657 2.945747 2.567956 3.579923 17 O 5.999886 4.910331 3.923116 4.436782 5.685289 18 H 4.859062 4.624211 3.442223 2.159395 2.715586 19 H 4.602274 3.438079 2.167163 2.798613 4.229771 6 7 8 9 10 6 C 0.000000 7 H 4.872633 0.000000 8 H 2.177646 4.771442 0.000000 9 H 3.435001 2.455973 2.491252 0.000000 10 C 4.231979 1.083012 4.600417 2.673506 0.000000 11 C 3.704374 3.941705 5.307161 4.626512 2.860895 12 H 2.136886 5.582995 4.304698 4.998572 4.636342 13 H 1.087528 5.933320 2.465468 4.306792 5.317871 14 H 4.617806 3.706858 6.009170 4.920872 2.676148 15 S 5.002086 2.771982 5.686935 4.194072 2.296660 16 O 4.539464 3.703903 5.767690 4.769988 2.857219 17 O 6.344401 3.034816 6.848897 5.009400 2.908405 18 H 4.059233 5.002534 5.922856 5.566633 3.927167 19 H 4.933498 1.790218 5.552013 3.693417 1.085912 11 12 13 14 15 11 C 0.000000 12 H 2.674467 0.000000 13 H 4.601685 2.494986 0.000000 14 H 1.085421 3.718371 5.570840 0.000000 15 S 3.049893 4.950278 5.982512 2.988324 0.000000 16 O 1.993907 3.916364 5.444914 2.192571 1.470314 17 O 4.101937 6.290372 7.354937 3.696176 1.430851 18 H 1.084744 2.475315 4.780876 1.817120 3.744031 19 H 2.699732 4.938297 6.014406 2.114832 2.519108 16 17 18 19 16 O 0.000000 17 O 2.613255 0.000000 18 H 2.404929 4.801018 0.000000 19 H 2.871562 2.817657 3.731550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385117 0.6958871 0.5946066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9862333089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 -0.000004 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) = -0.464728014919E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-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=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319028 0.000587414 0.000061086 2 6 0.000514870 0.000378910 0.000575716 3 6 -0.000805275 0.000663901 -0.001174604 4 6 -0.000320699 -0.001531924 -0.001146637 5 6 0.001005974 -0.000077206 0.000501120 6 6 -0.000019714 -0.000515530 0.000222991 7 1 0.000134724 0.000072738 -0.000246187 8 1 0.000016178 0.000003556 0.000015965 9 1 0.000011929 0.000025591 0.000026074 10 6 0.003897984 0.001435298 -0.004122363 11 6 0.006169217 -0.001628100 -0.004922950 12 1 0.000060137 -0.000016210 0.000024414 13 1 0.000012210 0.000030994 0.000040138 14 1 -0.000297753 0.000064522 0.000184684 15 16 -0.004323914 -0.002409580 0.004568764 16 8 -0.005701931 0.002453751 0.005296746 17 8 -0.000241793 0.000822350 0.000460104 18 1 0.000426405 -0.000160643 -0.000503634 19 1 -0.000219521 -0.000199830 0.000138574 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169217 RMS 0.001973074 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 = 0.000005282 at pt 68 Maximum DWI gradient std dev = 0.038379195 at pt 20 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53838 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767987 -1.134203 -0.431542 2 6 0 -1.609978 -1.550939 0.147156 3 6 0 -0.635266 -0.600507 0.655043 4 6 0 -0.931657 0.805507 0.522280 5 6 0 -2.169811 1.197165 -0.121875 6 6 0 -3.057589 0.269912 -0.572174 7 1 0 0.860318 -2.085291 1.110173 8 1 0 -3.504085 -1.847541 -0.803185 9 1 0 -1.383368 -2.610256 0.257943 10 6 0 0.616676 -1.030121 1.083210 11 6 0 0.047193 1.750127 0.822503 12 1 0 -2.368188 2.264232 -0.226662 13 1 0 -3.993883 0.557853 -1.044448 14 1 0 0.809633 1.591561 1.579556 15 16 0 1.919846 -0.174298 -0.568815 16 8 0 1.373318 1.200671 -0.498482 17 8 0 3.205476 -0.643562 -0.146073 18 1 0 -0.059580 2.786028 0.516667 19 1 0 1.187447 -0.479522 1.825379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359980 0.000000 3 C 2.452346 1.453043 0.000000 4 C 2.836258 2.480660 1.443035 0.000000 5 C 2.426724 2.817422 2.487982 1.449606 0.000000 6 C 1.440551 2.434854 2.851551 2.450363 1.360411 7 H 4.055374 2.704681 2.156038 3.451595 4.634021 8 H 1.090325 2.139804 3.451325 3.925928 3.393333 9 H 2.138057 1.088934 2.180925 3.455626 3.906304 10 C 3.709616 2.470918 1.391134 2.466071 3.765308 11 C 4.221046 3.754909 2.453420 1.393050 2.472392 12 H 3.427999 3.907704 3.462247 2.180003 1.090397 13 H 2.177505 3.398518 3.938322 3.448651 2.141752 14 H 4.926832 4.216822 2.783454 2.183530 3.453621 15 S 4.787070 3.855829 2.864975 3.206489 4.336584 16 O 4.754632 4.109533 2.934156 2.551670 3.563090 17 O 6.000374 4.908963 3.923638 4.434227 5.681776 18 H 4.858270 4.620558 3.437904 2.164027 2.717590 19 H 4.600844 3.433651 2.169472 2.799995 4.227796 6 7 8 9 10 6 C 0.000000 7 H 4.871065 0.000000 8 H 2.176312 4.771318 0.000000 9 H 3.433290 2.456830 2.491017 0.000000 10 C 4.234454 1.083270 4.605142 2.679192 0.000000 11 C 3.711581 3.931203 5.310146 4.623653 2.849922 12 H 2.138215 5.579313 4.304570 4.996533 4.634430 13 H 1.087474 5.932274 2.466583 4.306730 5.320323 14 H 4.618669 3.707038 6.009413 4.920485 2.675221 15 S 4.997219 2.755630 5.680995 4.186723 2.271536 16 O 4.528210 3.694386 5.759644 4.763891 2.837374 17 O 6.343657 3.025971 6.848326 5.008853 2.891791 18 H 4.062570 4.992816 5.922549 5.562304 3.916795 19 H 4.932570 1.788024 5.548991 3.688628 1.086165 11 12 13 14 15 11 C 0.000000 12 H 2.683117 0.000000 13 H 4.608397 2.494672 0.000000 14 H 1.086088 3.716646 5.570253 0.000000 15 S 3.024236 4.944768 5.977831 2.994383 0.000000 16 O 1.950772 3.899220 5.433060 2.188328 1.481276 17 O 4.079539 6.287089 7.353995 3.703193 1.432398 18 H 1.085370 2.480823 4.783366 1.819894 3.722892 19 H 2.697642 4.937773 6.013172 2.119565 2.522248 16 17 18 19 16 O 0.000000 17 O 2.623392 0.000000 18 H 2.365815 4.781412 0.000000 19 H 2.873661 2.825947 3.732509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508451 0.6981050 0.5957349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2744463233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.611148578861E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-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=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 -0.000592423 0.001040084 0.000069141 2 6 0.000865253 0.000710170 0.001042039 3 6 -0.001427682 0.001085248 -0.002073447 4 6 -0.000581548 -0.002608917 -0.002017765 5 6 0.001681538 -0.000182213 0.000983763 6 6 -0.000063276 -0.000964954 0.000377192 7 1 0.000221979 0.000136685 -0.000414318 8 1 0.000035793 0.000000400 0.000016073 9 1 0.000025216 0.000049335 0.000039382 10 6 0.006867307 0.002707813 -0.007322440 11 6 0.011153258 -0.003106900 -0.009053914 12 1 0.000103055 -0.000033003 0.000045099 13 1 0.000024874 0.000056100 0.000055731 14 1 -0.000466464 0.000104763 0.000414798 15 16 -0.007495424 -0.004561640 0.007898655 16 8 -0.010465344 0.004930191 0.009613769 17 8 -0.000234050 0.001238993 0.000862043 18 1 0.000733732 -0.000278057 -0.000869736 19 1 -0.000385794 -0.000324102 0.000333936 ------------------------------------------------------------------- Cartesian Forces: Max 0.011153258 RMS 0.003558820 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 = 0.000005503 at pt 68 Maximum DWI gradient std dev = 0.016187837 at pt 11 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80759 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768938 -1.132498 -0.431425 2 6 0 -1.608669 -1.549747 0.148859 3 6 0 -0.637551 -0.598721 0.651637 4 6 0 -0.932521 0.801243 0.518970 5 6 0 -2.167169 1.196797 -0.120207 6 6 0 -3.057691 0.268320 -0.571546 7 1 0 0.864480 -2.082535 1.102274 8 1 0 -3.503352 -1.847660 -0.802995 9 1 0 -1.382846 -2.609218 0.258647 10 6 0 0.627921 -1.025542 1.070907 11 6 0 0.065663 1.744789 0.807024 12 1 0 -2.366215 2.263551 -0.225782 13 1 0 -3.993297 0.558978 -1.043457 14 1 0 0.803079 1.593070 1.590850 15 16 0 1.915207 -0.177231 -0.563957 16 8 0 1.360063 1.207186 -0.486374 17 8 0 3.205338 -0.642155 -0.144962 18 1 0 -0.045319 2.780527 0.499544 19 1 0 1.180642 -0.484914 1.834189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362736 0.000000 3 C 2.449643 1.449244 0.000000 4 C 2.831083 2.474129 1.436839 0.000000 5 C 2.425819 2.815639 2.481806 1.445464 0.000000 6 C 1.437117 2.433930 2.846931 2.447362 1.363380 7 H 4.056664 2.703577 2.158905 3.447554 4.630267 8 H 1.090360 2.141169 3.447988 3.920899 3.394157 9 H 2.139661 1.088819 2.179909 3.449899 3.904413 10 C 3.715789 2.475337 1.399778 2.465107 3.764315 11 C 4.224630 3.753737 2.451672 1.403434 2.479031 12 H 3.426022 3.905827 3.456986 2.179101 1.090289 13 H 2.175944 3.399234 3.933783 3.445028 2.143349 14 H 4.927233 4.215823 2.785944 2.188201 3.450670 15 S 4.782396 3.848326 2.858653 3.199953 4.330204 16 O 4.746134 4.100923 2.923496 2.536030 3.546202 17 O 6.001206 4.907619 3.924825 4.432390 5.678573 18 H 4.857630 4.617176 3.434121 2.169117 2.719290 19 H 4.599082 3.428478 2.171913 2.801689 4.225596 6 7 8 9 10 6 C 0.000000 7 H 4.869457 0.000000 8 H 2.174754 4.771077 0.000000 9 H 3.431407 2.457554 2.490703 0.000000 10 C 4.237388 1.083596 4.610293 2.685327 0.000000 11 C 3.719645 3.920930 5.313730 4.621285 2.839102 12 H 2.139776 5.575804 4.304453 4.994554 4.632967 13 H 1.087447 5.931252 2.467747 4.306669 5.323240 14 H 4.619141 3.708444 6.009531 4.920595 2.675472 15 S 4.992824 2.740536 5.675232 4.179521 2.247113 16 O 4.517219 3.686689 5.751968 4.758523 2.818906 17 O 6.343223 3.018263 6.847830 5.008360 2.875483 18 H 4.066055 4.984014 5.922391 5.558450 3.907156 19 H 4.931368 1.785512 5.545415 3.683269 1.086453 11 12 13 14 15 11 C 0.000000 12 H 2.692552 0.000000 13 H 4.615797 2.494305 0.000000 14 H 1.086822 3.714044 5.569034 0.000000 15 S 2.999095 4.939875 5.973470 3.002331 0.000000 16 O 1.907188 3.881876 5.421160 2.184947 1.493592 17 O 4.057258 6.284256 7.353255 3.712159 1.433928 18 H 1.086100 2.485945 4.785673 1.822301 3.704462 19 H 2.696261 4.937382 6.011672 2.125979 2.526928 16 17 18 19 16 O 0.000000 17 O 2.634704 0.000000 18 H 2.328634 4.764128 0.000000 19 H 2.877570 2.835694 3.734617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623920 0.7001748 0.5967482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5388554195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.000093 -0.000061 -0.000019 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) = -0.853090587304E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-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 -0.000997428 0.001634864 0.000042784 2 6 0.001325515 0.001103649 0.001655011 3 6 -0.002311378 0.001482171 -0.003218694 4 6 -0.001055825 -0.003867721 -0.003124191 5 6 0.002481569 -0.000270064 0.001658722 6 6 -0.000152291 -0.001616194 0.000547517 7 1 0.000307322 0.000204028 -0.000583464 8 1 0.000063449 -0.000006489 0.000008700 9 1 0.000040411 0.000075559 0.000046737 10 6 0.010471937 0.004227967 -0.010969902 11 6 0.017378203 -0.004871895 -0.014088449 12 1 0.000150457 -0.000053090 0.000063976 13 1 0.000044317 0.000086337 0.000062522 14 1 -0.000709210 0.000194877 0.000708305 15 16 -0.010995936 -0.007601712 0.011629145 16 8 -0.016359195 0.008555190 0.014811202 17 8 -0.000104596 0.001618032 0.001372459 18 1 0.001038765 -0.000401492 -0.001224857 19 1 -0.000616086 -0.000494016 0.000602479 ------------------------------------------------------------------- Cartesian Forces: Max 0.017378203 RMS 0.005494923 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 = 0.000003978 at pt 69 Maximum DWI gradient std dev = 0.008363701 at pt 15 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07684 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770033 -1.130716 -0.431391 2 6 0 -1.607271 -1.548566 0.150654 3 6 0 -0.640103 -0.597145 0.648135 4 6 0 -0.933714 0.797060 0.515574 5 6 0 -2.164554 1.196506 -0.118360 6 6 0 -3.057872 0.266526 -0.570960 7 1 0 0.868255 -2.079942 1.095069 8 1 0 -3.502535 -1.847838 -0.802983 9 1 0 -1.382349 -2.608254 0.259165 10 6 0 0.639154 -1.021008 1.059124 11 6 0 0.084439 1.739522 0.791597 12 1 0 -2.364370 2.262890 -0.225007 13 1 0 -3.992646 0.560085 -1.042747 14 1 0 0.795488 1.595439 1.601941 15 16 0 1.910826 -0.180416 -0.559329 16 8 0 1.346712 1.214469 -0.474350 17 8 0 3.205351 -0.640936 -0.143829 18 1 0 -0.032448 2.775544 0.484284 19 1 0 1.173156 -0.490729 1.843280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365793 0.000000 3 C 2.446768 1.445027 0.000000 4 C 2.825797 2.467550 1.430939 0.000000 5 C 2.424986 2.813957 2.475611 1.440971 0.000000 6 C 1.433394 2.433008 2.842134 2.444190 1.366648 7 H 4.058109 2.702316 2.161847 3.443843 4.626603 8 H 1.090368 2.142665 3.444342 3.915727 3.395133 9 H 2.141414 1.088717 2.178712 3.444297 3.902637 10 C 3.722395 2.479931 1.408926 2.464697 3.763591 11 C 4.228709 3.752894 2.450623 1.414588 2.486134 12 H 3.423992 3.904038 3.451850 2.178048 1.090171 13 H 2.174247 3.400092 3.929097 3.441160 2.145097 14 H 4.927403 4.214766 2.788923 2.192657 3.446801 15 S 4.778062 3.840952 2.852871 3.194102 4.324245 16 O 4.738072 4.092799 2.913649 2.520819 3.529312 17 O 6.002315 4.906306 3.926403 4.431084 5.675625 18 H 4.857129 4.614033 3.430907 2.174318 2.720738 19 H 4.597005 3.422686 2.174306 2.803588 4.223163 6 7 8 9 10 6 C 0.000000 7 H 4.867858 0.000000 8 H 2.173038 4.770773 0.000000 9 H 3.429409 2.458265 2.490298 0.000000 10 C 4.240627 1.084030 4.615699 2.691794 0.000000 11 C 3.728324 3.910853 5.317727 4.619319 2.828393 12 H 2.141517 5.572491 4.304365 4.992678 4.631861 13 H 1.087457 5.930292 2.468965 4.306623 5.326470 14 H 4.619079 3.710882 6.009394 4.921083 2.676730 15 S 4.988773 2.726204 5.669580 4.172449 2.223316 16 O 4.506472 3.680373 5.744643 4.753844 2.801703 17 O 6.343019 3.011249 6.847396 5.007967 2.859531 18 H 4.069631 4.975950 5.922349 5.555015 3.898115 19 H 4.929867 1.782802 5.541348 3.677491 1.086855 11 12 13 14 15 11 C 0.000000 12 H 2.702604 0.000000 13 H 4.623690 2.493897 0.000000 14 H 1.087662 3.710517 5.567096 0.000000 15 S 2.974366 4.935466 5.969340 3.011433 0.000000 16 O 1.863233 3.864388 5.409255 2.181736 1.507034 17 O 4.035058 6.281766 7.352663 3.722435 1.435449 18 H 1.086943 2.490737 4.787823 1.824084 3.688244 19 H 2.695433 4.937036 6.009898 2.133770 2.532386 16 17 18 19 16 O 0.000000 17 O 2.646944 0.000000 18 H 2.293037 4.748706 0.000000 19 H 2.882574 2.846221 3.737498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732517 0.7021326 0.5976641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7859331547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.000056 -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) = -0.120376421113E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-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 -0.001484701 0.002273057 0.000005406 2 6 0.001831076 0.001483403 0.002337330 3 6 -0.003214525 0.001655763 -0.004489666 4 6 -0.001582653 -0.004981175 -0.004381955 5 6 0.003295091 -0.000306184 0.002440220 6 6 -0.000269937 -0.002362599 0.000735809 7 1 0.000399005 0.000269104 -0.000760074 8 1 0.000094961 -0.000016790 -0.000003527 9 1 0.000051895 0.000097661 0.000047874 10 6 0.014206082 0.005787762 -0.014624401 11 6 0.024067746 -0.006773107 -0.019475289 12 1 0.000196183 -0.000071623 0.000079198 13 1 0.000068919 0.000119352 0.000061244 14 1 -0.000992226 0.000325541 0.000981138 15 16 -0.014542094 -0.011185082 0.015425706 16 8 -0.022655761 0.012896721 0.020343194 17 8 0.000089334 0.001984545 0.001935195 18 1 0.001309973 -0.000513298 -0.001526409 19 1 -0.000868369 -0.000683050 0.000869009 ------------------------------------------------------------------- Cartesian Forces: Max 0.024067746 RMS 0.007562330 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 = 0.000001700 at pt 25 Maximum DWI gradient std dev = 0.005512304 at pt 12 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34610 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771229 -1.128915 -0.431392 2 6 0 -1.605835 -1.547423 0.152508 3 6 0 -0.642660 -0.595915 0.644556 4 6 0 -0.934999 0.793181 0.512073 5 6 0 -2.161995 1.196292 -0.116389 6 6 0 -3.058101 0.264624 -0.570378 7 1 0 0.871944 -2.077457 1.088071 8 1 0 -3.501657 -1.848064 -0.803082 9 1 0 -1.381913 -2.607386 0.259549 10 6 0 0.650257 -1.016520 1.047723 11 6 0 0.103378 1.734206 0.776137 12 1 0 -2.362620 2.262266 -0.224310 13 1 0 -3.991938 0.561201 -1.042240 14 1 0 0.787183 1.598492 1.612284 15 16 0 1.906582 -0.183808 -0.554831 16 8 0 1.333306 1.222360 -0.462333 17 8 0 3.205456 -0.639807 -0.142671 18 1 0 -0.020627 2.770926 0.470506 19 1 0 1.165358 -0.496770 1.852109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369026 0.000000 3 C 2.443882 1.440550 0.000000 4 C 2.820696 2.461247 1.425693 0.000000 5 C 2.424249 2.812400 2.469701 1.436309 0.000000 6 C 1.429533 2.432109 2.837419 2.441032 1.370079 7 H 4.059706 2.701038 2.164648 3.440550 4.623089 8 H 1.090345 2.144220 3.440552 3.910696 3.396225 9 H 2.143239 1.088632 2.177324 3.439093 3.901003 10 C 3.729206 2.484596 1.418128 2.464746 3.763038 11 C 4.233079 3.752255 2.450174 1.426003 2.493566 12 H 3.421981 3.902364 3.447084 2.176826 1.090044 13 H 2.172501 3.401060 3.924521 3.437235 2.146912 14 H 4.927237 4.213581 2.792198 2.196565 3.442053 15 S 4.773927 3.833646 2.847279 3.188632 4.318591 16 O 4.730398 4.085129 2.904440 2.505767 3.512476 17 O 6.003611 4.905039 3.928059 4.430069 5.672872 18 H 4.856748 4.611090 3.428241 2.179284 2.722017 19 H 4.594639 3.416435 2.176452 2.805560 4.220512 6 7 8 9 10 6 C 0.000000 7 H 4.866318 0.000000 8 H 2.171254 4.770479 0.000000 9 H 3.427364 2.459095 2.489793 0.000000 10 C 4.243995 1.084602 4.621183 2.698478 0.000000 11 C 3.737342 3.900868 5.321924 4.617616 2.817682 12 H 2.143369 5.569376 4.304323 4.990933 4.630975 13 H 1.087504 5.929426 2.470249 4.306603 5.329833 14 H 4.618379 3.714106 6.008901 4.921817 2.678762 15 S 4.984918 2.712104 5.663959 4.165470 2.199987 16 O 4.495930 3.674970 5.737637 4.749788 2.785572 17 O 6.342954 3.004469 6.846999 5.007704 2.843940 18 H 4.073235 4.968389 5.922387 5.551923 3.889475 19 H 4.928059 1.780005 5.536882 3.671449 1.087431 11 12 13 14 15 11 C 0.000000 12 H 2.713095 0.000000 13 H 4.631852 2.493454 0.000000 14 H 1.088646 3.706067 5.564393 0.000000 15 S 2.949881 4.931390 5.965329 3.020933 0.000000 16 O 1.818933 3.846807 5.397374 2.178018 1.521352 17 O 4.012858 6.279503 7.352151 3.733349 1.436970 18 H 1.087923 2.495283 4.789844 1.825052 3.673677 19 H 2.694953 4.936641 6.007850 2.142582 2.537857 16 17 18 19 16 O 0.000000 17 O 2.659849 0.000000 18 H 2.258623 4.734627 0.000000 19 H 2.887950 2.856852 3.740752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835880 0.7040224 0.5985069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0236269694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.166168494422E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-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=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-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 -0.001955576 0.002808865 -0.000001494 2 6 0.002266943 0.001762111 0.002966117 3 6 -0.003788531 0.001472328 -0.005704002 4 6 -0.001886943 -0.005607781 -0.005638905 5 6 0.003970094 -0.000282174 0.003188713 6 6 -0.000382636 -0.003023762 0.000946622 7 1 0.000504012 0.000328195 -0.000948750 8 1 0.000124182 -0.000029166 -0.000015901 9 1 0.000054315 0.000109985 0.000045424 10 6 0.017428012 0.007169895 -0.017843366 11 6 0.030142717 -0.008645923 -0.024499490 12 1 0.000233753 -0.000083852 0.000091358 13 1 0.000095312 0.000151728 0.000055942 14 1 -0.001257582 0.000468904 0.001144359 15 16 -0.017867438 -0.014748102 0.018945577 16 8 -0.028377752 0.017224161 0.025484198 17 8 0.000262131 0.002379004 0.002475697 18 1 0.001519284 -0.000601517 -0.001742923 19 1 -0.001084298 -0.000852900 0.001050823 ------------------------------------------------------------------- Cartesian Forces: Max 0.030142717 RMS 0.009468401 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 = 0.000004955 at pt 27 Maximum DWI gradient std dev = 0.004458111 at pt 25 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61537 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772483 -1.127152 -0.431384 2 6 0 -1.604412 -1.546349 0.154386 3 6 0 -0.644992 -0.595102 0.640908 4 6 0 -0.936153 0.789754 0.508448 5 6 0 -2.159521 1.196148 -0.114341 6 6 0 -3.058351 0.262703 -0.569764 7 1 0 0.875802 -2.075015 1.080889 8 1 0 -3.500744 -1.848332 -0.803235 9 1 0 -1.381572 -2.606627 0.259850 10 6 0 0.661148 -1.012065 1.036546 11 6 0 0.122347 1.728737 0.760570 12 1 0 -2.360940 2.261694 -0.223650 13 1 0 -3.991180 0.562344 -1.041859 14 1 0 0.778486 1.602043 1.621448 15 16 0 1.902358 -0.187372 -0.550362 16 8 0 1.319893 1.230713 -0.450259 17 8 0 3.205597 -0.638680 -0.141486 18 1 0 -0.009587 2.766552 0.457877 19 1 0 1.157566 -0.502877 1.860242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372313 0.000000 3 C 2.441127 1.435987 0.000000 4 C 2.816011 2.455465 1.421318 0.000000 5 C 2.423626 2.810988 2.464300 1.431661 0.000000 6 C 1.425681 2.431256 2.832994 2.438042 1.373545 7 H 4.061453 2.699880 2.167151 3.437699 4.619770 8 H 1.090293 2.145765 3.436779 3.906039 3.397398 9 H 2.145061 1.088563 2.175773 3.434473 3.899529 10 C 3.736025 2.489262 1.427022 2.465118 3.762568 11 C 4.237558 3.751712 2.450175 1.437247 2.501208 12 H 3.420058 3.900825 3.442850 2.175453 1.089911 13 H 2.170783 3.402096 3.920250 3.433418 2.148714 14 H 4.926663 4.212226 2.795567 2.199675 3.436510 15 S 4.769851 3.826346 2.841542 3.183237 4.313132 16 O 4.723074 4.077895 2.895690 2.490644 3.495763 17 O 6.005005 4.903834 3.929513 4.429100 5.670258 18 H 4.856471 4.608328 3.426070 2.183761 2.723200 19 H 4.592009 3.409882 2.178187 2.807472 4.217669 6 7 8 9 10 6 C 0.000000 7 H 4.864889 0.000000 8 H 2.169490 4.770269 0.000000 9 H 3.425333 2.460174 2.489187 0.000000 10 C 4.247345 1.085314 4.626606 2.705290 0.000000 11 C 3.746450 3.890865 5.326134 4.616046 2.806860 12 H 2.145260 5.566450 4.304345 4.989337 4.630184 13 H 1.087579 5.928679 2.471605 4.306609 5.333169 14 H 4.616986 3.717853 6.007994 4.922673 2.681313 15 S 4.981123 2.697776 5.658290 4.158538 2.176924 16 O 4.485572 3.670078 5.730938 4.746299 2.770304 17 O 6.342946 2.997533 6.846618 5.007595 2.828674 18 H 4.076797 4.961132 5.922477 5.549109 3.881067 19 H 4.925951 1.777189 5.532107 3.665275 1.088199 11 12 13 14 15 11 C 0.000000 12 H 2.723867 0.000000 13 H 4.640079 2.492978 0.000000 14 H 1.089807 3.700746 5.560926 0.000000 15 S 2.925484 4.927512 5.961328 3.030157 0.000000 16 O 1.774331 3.829204 5.385556 2.173241 1.536311 17 O 3.990588 6.277360 7.351648 3.744281 1.438503 18 H 1.089077 2.499644 4.791745 1.825113 3.660293 19 H 2.694635 4.936126 6.005537 2.152072 2.542690 16 17 18 19 16 O 0.000000 17 O 2.673172 0.000000 18 H 2.225091 4.721466 0.000000 19 H 2.893112 2.867017 3.744067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935781 0.7058857 0.5993008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2594077671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221015052111E-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=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-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=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318876 0.003133245 0.000056987 2 6 0.002539530 0.001881487 0.003437071 3 6 -0.003810744 0.000960711 -0.006722075 4 6 -0.001769728 -0.005619323 -0.006755705 5 6 0.004400704 -0.000210740 0.003782440 6 6 -0.000460434 -0.003450606 0.001181618 7 1 0.000621987 0.000378004 -0.001144049 8 1 0.000145744 -0.000041513 -0.000023626 9 1 0.000045145 0.000109989 0.000043591 10 6 0.019693489 0.008220816 -0.020347304 11 6 0.034694456 -0.010304286 -0.028528113 12 1 0.000258912 -0.000087497 0.000102877 13 1 0.000119555 0.000180211 0.000051894 14 1 -0.001451844 0.000594278 0.001152195 15 16 -0.020787183 -0.017796922 0.021954705 16 8 -0.032683643 0.020850309 0.029583270 17 8 0.000334726 0.002834760 0.002932659 18 1 0.001647160 -0.000658860 -0.001859988 19 1 -0.001218957 -0.000974064 0.001101555 ------------------------------------------------------------------- Cartesian Forces: Max 0.034694456 RMS 0.010970578 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 = 0.000006894 at pt 28 Maximum DWI gradient std dev = 0.003718720 at pt 25 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88465 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773760 -1.125466 -0.431327 2 6 0 -1.603041 -1.545368 0.156265 3 6 0 -0.646939 -0.594711 0.637171 4 6 0 -0.937006 0.786835 0.504670 5 6 0 -2.157147 1.196066 -0.112249 6 6 0 -3.058604 0.260833 -0.569085 7 1 0 0.880018 -2.072563 1.073240 8 1 0 -3.499820 -1.848637 -0.803396 9 1 0 -1.381357 -2.605989 0.260121 10 6 0 0.671804 -1.007624 1.025437 11 6 0 0.141220 1.723061 0.744870 12 1 0 -2.359317 2.261183 -0.222982 13 1 0 -3.990375 0.563530 -1.041533 14 1 0 0.769680 1.605927 1.629149 15 16 0 1.898049 -0.191089 -0.545828 16 8 0 1.306547 1.239410 -0.438107 17 8 0 3.205723 -0.637476 -0.140266 18 1 0 0.000824 2.762357 0.446163 19 1 0 1.150022 -0.508942 1.867378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375560 0.000000 3 C 2.438597 1.431485 0.000000 4 C 2.811876 2.450338 1.417873 0.000000 5 C 2.423124 2.809732 2.459521 1.427167 0.000000 6 C 1.421949 2.430465 2.828982 2.435325 1.376947 7 H 4.063349 2.698955 2.169286 3.435259 4.616675 8 H 1.090218 2.147252 3.433147 3.901892 3.398627 9 H 2.146820 1.088507 2.174115 3.430526 3.898222 10 C 3.742720 2.493902 1.435384 2.465674 3.762119 11 C 4.242010 3.751204 2.450481 1.448029 2.508958 12 H 3.418269 3.899438 3.439220 2.173971 1.089775 13 H 2.169149 3.403165 3.916393 3.429821 2.150440 14 H 4.925650 4.210683 2.798863 2.201849 3.430273 15 S 4.765708 3.818984 2.835377 3.177644 4.307761 16 O 4.716099 4.071114 2.887270 2.475315 3.479259 17 O 6.006418 4.902694 3.930552 4.427957 5.667719 18 H 4.856281 4.605748 3.424322 2.187609 2.724322 19 H 4.589140 3.403152 2.179411 2.809216 4.214659 6 7 8 9 10 6 C 0.000000 7 H 4.863611 0.000000 8 H 2.167818 4.770208 0.000000 9 H 3.423363 2.461609 2.488481 0.000000 10 C 4.250579 1.086156 4.631887 2.712185 0.000000 11 C 3.755458 3.880775 5.330228 4.614531 2.795867 12 H 2.147135 5.563708 4.304445 4.987902 4.629400 13 H 1.087671 5.928066 2.473035 4.306638 5.336365 14 H 4.614896 3.721895 6.006656 4.923560 2.684157 15 S 4.977267 2.682855 5.652504 4.151602 2.153899 16 O 4.475412 3.665414 5.724564 4.743358 2.755725 17 O 6.342920 2.990147 6.846237 5.007660 2.813649 18 H 4.080251 4.954055 5.922598 5.546546 3.872793 19 H 4.923560 1.774393 5.527101 3.659066 1.089147 11 12 13 14 15 11 C 0.000000 12 H 2.734776 0.000000 13 H 4.648207 2.492469 0.000000 14 H 1.091161 3.694641 5.556731 0.000000 15 S 2.901089 4.923722 5.957240 3.038587 0.000000 16 O 1.729548 3.811674 5.373855 2.167050 1.551710 17 O 3.968221 6.275248 7.351090 3.754730 1.440053 18 H 1.090446 2.503836 4.793510 1.824260 3.647788 19 H 2.694354 4.935450 6.002969 2.161964 2.546397 16 17 18 19 16 O 0.000000 17 O 2.686685 0.000000 18 H 2.192308 4.708943 0.000000 19 H 2.897671 2.876293 3.747253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033762 0.7077566 0.6000659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4991323058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.000019 -0.000034 -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) = -0.282220730020E-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=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-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 -0.002527855 0.003214044 0.000195066 2 6 0.002618386 0.001829548 0.003702074 3 6 -0.003272418 0.000272026 -0.007495693 4 6 -0.001204387 -0.005125210 -0.007655735 5 6 0.004565293 -0.000113308 0.004160471 6 6 -0.000488687 -0.003584002 0.001437573 7 1 0.000744879 0.000414859 -0.001331856 8 1 0.000156404 -0.000051658 -0.000023426 9 1 0.000025069 0.000098377 0.000046181 10 6 0.020878041 0.008870998 -0.022049895 11 6 0.037217143 -0.011544273 -0.031131490 12 1 0.000270391 -0.000083058 0.000116514 13 1 0.000138530 0.000202509 0.000053441 14 1 -0.001545691 0.000680410 0.001014837 15 16 -0.023203409 -0.020071497 0.024342892 16 8 -0.035062318 0.023342384 0.032197595 17 8 0.000262829 0.003363515 0.003277230 18 1 0.001683362 -0.000680044 -0.001878037 19 1 -0.001255561 -0.001035620 0.001022258 ------------------------------------------------------------------- Cartesian Forces: Max 0.037217143 RMS 0.011935202 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 = 0.000007638 at pt 19 Maximum DWI gradient std dev = 0.003119074 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15393 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775036 -1.123882 -0.431184 2 6 0 -1.601744 -1.544499 0.158129 3 6 0 -0.648396 -0.594705 0.633299 4 6 0 -0.937437 0.784409 0.500696 5 6 0 -2.154872 1.196038 -0.110131 6 6 0 -3.058844 0.259063 -0.568309 7 1 0 0.884738 -2.070065 1.064914 8 1 0 -3.498911 -1.848970 -0.803516 9 1 0 -1.381293 -2.605481 0.260414 10 6 0 0.682256 -1.003180 1.014234 11 6 0 0.159868 1.717185 0.729062 12 1 0 -2.357741 2.260740 -0.222254 13 1 0 -3.989525 0.564768 -1.041194 14 1 0 0.760986 1.610013 1.635248 15 16 0 1.893556 -0.194966 -0.541136 16 8 0 1.293373 1.248360 -0.425899 17 8 0 3.205787 -0.636122 -0.139001 18 1 0 0.010656 2.758334 0.435214 19 1 0 1.142899 -0.514916 1.873334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378703 0.000000 3 C 2.436340 1.427154 0.000000 4 C 2.808335 2.445908 1.415303 0.000000 5 C 2.422748 2.808639 2.455385 1.422918 0.000000 6 C 1.418411 2.429751 2.825428 2.432925 1.380222 7 H 4.065405 2.698346 2.171055 3.433174 4.613825 8 H 1.090128 2.148653 3.429731 3.898308 3.399897 9 H 2.148479 1.088459 2.172419 3.427258 3.897085 10 C 3.749223 2.498519 1.443121 2.466293 3.761655 11 C 4.246351 3.750709 2.450978 1.458184 2.516716 12 H 3.416644 3.898214 3.436190 2.172435 1.089642 13 H 2.167633 3.404245 3.912984 3.426500 2.152053 14 H 4.924203 4.208957 2.801971 2.203060 3.423442 15 S 4.761379 3.811473 2.828534 3.171611 4.302375 16 O 4.709513 4.064830 2.879106 2.459744 3.463068 17 O 6.007789 4.901611 3.931016 4.426447 5.665184 18 H 4.856164 4.603366 3.422931 2.190787 2.725377 19 H 4.586050 3.396326 2.180090 2.810726 4.211507 6 7 8 9 10 6 C 0.000000 7 H 4.862520 0.000000 8 H 2.166284 4.770356 0.000000 9 H 3.421487 2.463491 2.487682 0.000000 10 C 4.253649 1.087111 4.636997 2.719164 0.000000 11 C 3.764226 3.870594 5.334128 4.613052 2.784708 12 H 2.148956 5.561146 4.304632 4.986635 4.628570 13 H 1.087769 5.927603 2.474535 4.306685 5.339362 14 H 4.612140 3.726066 6.004903 4.924421 2.687124 15 S 4.973243 2.667041 5.646528 4.144599 2.130641 16 O 4.465510 3.660799 5.718569 4.740987 2.741692 17 O 6.342812 2.982092 6.845843 5.007915 2.798730 18 H 4.083533 4.947118 5.922733 5.544239 3.864621 19 H 4.920905 1.771631 5.521922 3.652878 1.090250 11 12 13 14 15 11 C 0.000000 12 H 2.745689 0.000000 13 H 4.656107 2.491928 0.000000 14 H 1.092704 3.687848 5.551868 0.000000 15 S 2.876700 4.919930 5.952974 3.045868 0.000000 16 O 1.684804 3.794341 5.362359 2.159295 1.567383 17 O 3.945784 6.273085 7.350415 3.764324 1.441624 18 H 1.092063 2.507821 4.795097 1.822558 3.636008 19 H 2.694065 4.934596 6.000164 2.172065 2.548631 16 17 18 19 16 O 0.000000 17 O 2.700168 0.000000 18 H 2.160301 4.696905 0.000000 19 H 2.901423 2.884388 3.750244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131073 0.7096633 0.6008185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7469958440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.346639087505E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-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=8.85D-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=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-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=5.24D-08 Max=5.37D-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 -0.002577515 0.003078533 0.000409526 2 6 0.002526430 0.001629477 0.003761843 3 6 -0.002306697 -0.000424049 -0.008045980 4 6 -0.000299871 -0.004344727 -0.008318599 5 6 0.004502624 -0.000010463 0.004315990 6 6 -0.000466445 -0.003441403 0.001707688 7 1 0.000860173 0.000435381 -0.001495491 8 1 0.000155025 -0.000057795 -0.000013538 9 1 -0.000003049 0.000077862 0.000055722 10 6 0.021077213 0.009110147 -0.022982207 11 6 0.037534911 -0.012162716 -0.032052906 12 1 0.000269074 -0.000072615 0.000134442 13 1 0.000150309 0.000217351 0.000063266 14 1 -0.001535459 0.000718740 0.000778884 15 16 -0.025067784 -0.021522564 0.026066346 16 8 -0.035282649 0.024513931 0.033067011 17 8 0.000038909 0.003957605 0.003510341 18 1 0.001625485 -0.000660733 -0.001805503 19 1 -0.001200685 -0.001041963 0.000843167 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534911 RMS 0.012316077 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 = 0.000007776 at pt 29 Maximum DWI gradient std dev = 0.002779622 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42320 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776300 -1.122412 -0.430918 2 6 0 -1.600527 -1.543758 0.159976 3 6 0 -0.649292 -0.595031 0.629201 4 6 0 -0.937360 0.782414 0.496452 5 6 0 -2.152676 1.196058 -0.107989 6 6 0 -3.059061 0.257425 -0.567397 7 1 0 0.890088 -2.067500 1.055720 8 1 0 -3.498043 -1.849322 -0.803546 9 1 0 -1.381408 -2.605112 0.260789 10 6 0 0.692594 -0.998711 1.002744 11 6 0 0.178135 1.711180 0.713236 12 1 0 -2.356202 2.260368 -0.221401 13 1 0 -3.988634 0.566072 -1.040771 14 1 0 0.752562 1.614205 1.639725 15 16 0 1.888768 -0.199042 -0.536186 16 8 0 1.280521 1.257497 -0.413705 17 8 0 3.205742 -0.634536 -0.137667 18 1 0 0.019882 2.754523 0.424945 19 1 0 1.136312 -0.520806 1.878001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381713 0.000000 3 C 2.434368 1.423061 0.000000 4 C 2.805366 2.442147 1.413493 0.000000 5 C 2.422497 2.807715 2.451859 1.418958 0.000000 6 C 1.415107 2.429125 2.822324 2.430844 1.383337 7 H 4.067639 2.698115 2.172504 3.431378 4.611229 8 H 1.090029 2.149956 3.426571 3.895270 3.401198 9 H 2.150019 1.088416 2.170748 3.424624 3.896119 10 C 3.755518 2.503146 1.450224 2.466879 3.761157 11 C 4.250531 3.750247 2.451593 1.467627 2.524369 12 H 3.415198 3.897161 3.433711 2.170892 1.089514 13 H 2.166253 3.405324 3.910009 3.423467 2.153533 14 H 4.922347 4.207067 2.804832 2.203358 3.416103 15 S 4.756738 3.803693 2.820759 3.164901 4.296850 16 O 4.703410 4.059135 2.871184 2.443990 3.447329 17 O 6.009064 4.900561 3.930768 4.424381 5.662561 18 H 4.856105 4.601212 3.421846 2.193317 2.726324 19 H 4.582747 3.389444 2.180228 2.811971 4.208232 6 7 8 9 10 6 C 0.000000 7 H 4.861641 0.000000 8 H 2.164914 4.770761 0.000000 9 H 3.419726 2.465895 2.486799 0.000000 10 C 4.256540 1.088172 4.641945 2.726262 0.000000 11 C 3.772646 3.860387 5.337797 4.611644 2.773444 12 H 2.150699 5.558766 4.304909 4.985542 4.627665 13 H 1.087866 5.927301 2.476103 4.306750 5.342134 14 H 4.608764 3.730272 6.002769 4.925234 2.690107 15 S 4.968938 2.650030 5.640269 4.137438 2.106800 16 O 4.455978 3.656125 5.713053 4.739258 2.728087 17 O 6.342556 2.973181 6.845424 5.008381 2.783715 18 H 4.086580 4.940348 5.922869 5.542224 3.856573 19 H 4.918004 1.768907 5.516601 3.646727 1.091492 11 12 13 14 15 11 C 0.000000 12 H 2.756450 0.000000 13 H 4.663665 2.491352 0.000000 14 H 1.094419 3.680453 5.546402 0.000000 15 S 2.852415 4.916051 5.948433 3.051789 0.000000 16 O 1.640451 3.777366 5.351194 2.150013 1.583184 17 O 3.923369 6.270782 7.349564 3.772804 1.443223 18 H 1.093947 2.511520 4.796440 1.820119 3.624921 19 H 2.693797 4.933566 5.997133 2.182273 2.549122 16 17 18 19 16 O 0.000000 17 O 2.713386 0.000000 18 H 2.129232 4.685291 0.000000 19 H 2.904320 2.891088 3.753075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228737 0.7116322 0.6015717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0058654931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411034681746E-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=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-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 -0.002484735 0.002779496 0.000689265 2 6 0.002310608 0.001320368 0.003640524 3 6 -0.001087104 -0.001003422 -0.008421394 4 6 0.000778109 -0.003489395 -0.008749569 5 6 0.004270591 0.000080991 0.004268684 6 6 -0.000399890 -0.003077934 0.001983547 7 1 0.000954406 0.000436312 -0.001619802 8 1 0.000141668 -0.000058686 0.000007053 9 1 -0.000035407 0.000051750 0.000073522 10 6 0.020461127 0.008954173 -0.023208022 11 6 0.035645238 -0.011978697 -0.031139281 12 1 0.000256685 -0.000058541 0.000158095 13 1 0.000153832 0.000224119 0.000082798 14 1 -0.001434838 0.000710290 0.000503057 15 16 -0.026342378 -0.022216002 0.027087737 16 8 -0.033271999 0.024329889 0.032043392 17 8 -0.000319998 0.004599001 0.003650873 18 1 0.001476947 -0.000598494 -0.001653374 19 1 -0.001072863 -0.001005217 0.000602895 ------------------------------------------------------------------- Cartesian Forces: Max 0.035645238 RMS 0.012113830 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= -0.0010929952 Current lowest Hessian eigenvalue = 0.0002126436 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002569776 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69247 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777548 -1.121055 -0.430477 2 6 0 -1.599384 -1.543160 0.161812 3 6 0 -0.649557 -0.595641 0.624735 4 6 0 -0.936699 0.780764 0.491826 5 6 0 -2.150525 1.196120 -0.105812 6 6 0 -3.059244 0.255938 -0.566293 7 1 0 0.896201 -2.064860 1.045427 8 1 0 -3.497247 -1.849677 -0.803410 9 1 0 -1.381732 -2.604895 0.261322 10 6 0 0.702959 -0.994190 0.990717 11 6 0 0.195806 1.705189 0.697559 12 1 0 -2.354688 2.260067 -0.220336 13 1 0 -3.987706 0.567461 -1.040173 14 1 0 0.744498 1.618448 1.642662 15 16 0 1.883544 -0.203398 -0.530853 16 8 0 1.268223 1.266777 -0.401657 17 8 0 3.205532 -0.632612 -0.136222 18 1 0 0.028403 2.751011 0.415322 19 1 0 1.130342 -0.526681 1.881298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384575 0.000000 3 C 2.432669 1.419246 0.000000 4 C 2.802906 2.438992 1.412305 0.000000 5 C 2.422368 2.806962 2.448879 1.415297 0.000000 6 C 1.412058 2.428596 2.819632 2.429044 1.386274 7 H 4.070073 2.698313 2.173696 3.429806 4.608891 8 H 1.089925 2.151160 3.423674 3.892719 3.402526 9 H 2.151435 1.088374 2.169159 3.422554 3.895324 10 C 3.761624 2.507835 1.456738 2.467353 3.760612 11 C 4.254521 3.749867 2.452297 1.476298 2.531763 12 H 3.413935 3.896287 3.431717 2.169379 1.089395 13 H 2.165017 3.406401 3.907424 3.420696 2.154873 14 H 4.920121 4.205052 2.807446 2.202853 3.408325 15 S 4.751626 3.795462 2.811732 3.157248 4.291040 16 O 4.697960 4.054184 2.863557 2.428209 3.432252 17 O 6.010192 4.899504 3.929648 4.421556 5.659729 18 H 4.856092 4.599333 3.421047 2.195256 2.727085 19 H 4.579213 3.382494 2.179851 2.812953 4.204847 6 7 8 9 10 6 C 0.000000 7 H 4.860997 0.000000 8 H 2.163720 4.771466 0.000000 9 H 3.418093 2.468894 2.485843 0.000000 10 C 4.259257 1.089344 4.646771 2.733555 0.000000 11 C 3.780608 3.850303 5.341219 4.610396 2.762208 12 H 2.152352 5.556566 4.305277 4.984626 4.626667 13 H 1.087957 5.927174 2.477733 4.306836 5.344680 14 H 4.604820 3.734496 6.000297 4.926010 2.693072 15 S 4.964211 2.631453 5.633598 4.129982 2.081900 16 O 4.447006 3.651336 5.708186 4.738316 2.714811 17 O 6.342073 2.963214 6.844971 5.009085 2.768321 18 H 4.089318 4.933834 5.922993 5.540571 3.848719 19 H 4.914858 1.766209 5.511130 3.640578 1.092866 11 12 13 14 15 11 C 0.000000 12 H 2.766847 0.000000 13 H 4.670750 2.490742 0.000000 14 H 1.096270 3.672519 5.540391 0.000000 15 S 2.828455 4.911995 5.943501 3.056259 0.000000 16 O 1.597046 3.760982 5.340555 2.139439 1.598976 17 O 3.901148 6.268231 7.348467 3.779999 1.444857 18 H 1.096096 2.514798 4.797446 1.817101 3.614599 19 H 2.693667 4.932369 5.993877 2.192579 2.547607 16 17 18 19 16 O 0.000000 17 O 2.726041 0.000000 18 H 2.099419 4.674105 0.000000 19 H 2.906439 2.896208 3.755879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327625 0.7136931 0.6023375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2775177713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.472262111329E-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=9.46D-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=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-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 -0.002273000 0.002371685 0.001021896 2 6 0.002021683 0.000943465 0.003365719 3 6 0.000229744 -0.001401721 -0.008668550 4 6 0.001861267 -0.002709105 -0.008953475 5 6 0.003919087 0.000147792 0.004042716 6 6 -0.000298332 -0.002557588 0.002255269 7 1 0.001014283 0.000414422 -0.001691818 8 1 0.000116800 -0.000053574 0.000039471 9 1 -0.000068030 0.000023215 0.000099919 10 6 0.019180456 0.008419639 -0.022768922 11 6 0.031634489 -0.010858399 -0.028316176 12 1 0.000234872 -0.000042868 0.000188279 13 1 0.000148244 0.000222364 0.000112822 14 1 -0.001266219 0.000661619 0.000242779 15 16 -0.026971883 -0.022250146 0.027336440 16 8 -0.029052234 0.022836815 0.029063281 17 8 -0.000783108 0.005265295 0.003725998 18 1 0.001245863 -0.000493384 -0.001433115 19 1 -0.000893981 -0.000939526 0.000337469 ------------------------------------------------------------------- Cartesian Forces: Max 0.031634489 RMS 0.011356785 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596173 at pt 36 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96170 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778780 -1.119807 -0.429781 2 6 0 -1.598295 -1.542725 0.163649 3 6 0 -0.649083 -0.596498 0.619666 4 6 0 -0.935363 0.779354 0.486645 5 6 0 -2.148372 1.196218 -0.103576 6 6 0 -3.059380 0.254623 -0.564914 7 1 0 0.903241 -2.062160 1.033715 8 1 0 -3.496573 -1.850012 -0.802988 9 1 0 -1.382303 -2.604851 0.262125 10 6 0 0.713549 -0.989589 0.977814 11 6 0 0.212531 1.699465 0.682333 12 1 0 -2.353185 2.259840 -0.218921 13 1 0 -3.986752 0.568959 -1.039265 14 1 0 0.736823 1.622722 1.644234 15 16 0 1.877685 -0.208175 -0.524975 16 8 0 1.256858 1.276163 -0.389989 17 8 0 3.205082 -0.630185 -0.134595 18 1 0 0.036020 2.747952 0.406377 19 1 0 1.125061 -0.532690 1.883121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387287 0.000000 3 C 2.431214 1.415733 0.000000 4 C 2.800863 2.436361 1.411602 0.000000 5 C 2.422354 2.806387 2.446381 1.411923 0.000000 6 C 1.409275 2.428175 2.817298 2.427461 1.389017 7 H 4.072730 2.698983 2.174698 3.428404 4.606821 8 H 1.089821 2.152272 3.421029 3.890567 3.403871 9 H 2.152728 1.088329 2.167702 3.420966 3.894705 10 C 3.767578 2.512657 1.462723 2.467655 3.760020 11 C 4.258291 3.749656 2.453111 1.484103 2.538657 12 H 3.412860 3.895603 3.430140 2.167921 1.089286 13 H 2.163931 3.407483 3.905173 3.418133 2.156062 14 H 4.917568 4.202971 2.809878 2.201702 3.400162 15 S 4.745820 3.786511 2.800992 3.148306 4.284745 16 O 4.693467 4.050252 2.856374 2.412704 3.418189 17 O 6.011112 4.898378 3.927421 4.417695 5.656517 18 H 4.856112 4.597805 3.420556 2.196681 2.727545 19 H 4.575391 3.375414 2.178985 2.813708 4.201363 6 7 8 9 10 6 C 0.000000 7 H 4.860603 0.000000 8 H 2.162708 4.772510 0.000000 9 H 3.416602 2.472565 2.484831 0.000000 10 C 4.261815 1.090649 4.651528 2.741146 0.000000 11 C 3.787954 3.840621 5.344383 4.609470 2.751243 12 H 2.153908 5.554556 4.305735 4.983898 4.625562 13 H 1.088042 5.927231 2.479420 4.306953 5.347009 14 H 4.600347 3.738822 5.997535 4.926794 2.696077 15 S 4.958870 2.610808 5.626329 4.122027 2.055285 16 O 4.438925 3.646420 5.704266 4.738428 2.701796 17 O 6.341257 2.951944 6.844481 5.010070 2.752156 18 H 4.091650 4.927758 5.923095 5.539400 3.841197 19 H 4.911444 1.763512 5.505454 3.634330 1.094386 11 12 13 14 15 11 C 0.000000 12 H 2.776541 0.000000 13 H 4.677170 2.490096 0.000000 14 H 1.098192 3.664071 5.533872 0.000000 15 S 2.805249 4.907651 5.938017 3.059284 0.000000 16 O 1.555531 3.745570 5.330773 2.128051 1.614592 17 O 3.879433 6.265277 7.347030 3.785780 1.446538 18 H 1.098468 2.517450 4.797977 1.813713 3.605250 19 H 2.693904 4.931024 5.990375 2.203088 2.543753 16 17 18 19 16 O 0.000000 17 O 2.737694 0.000000 18 H 2.071426 4.663412 0.000000 19 H 2.907980 2.899512 3.758908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428411 0.7158838 0.6031278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5623625609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.527428962378E-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=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-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=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001965473 0.001903089 0.001395912 2 6 0.001706452 0.000536953 0.002957755 3 6 0.001514093 -0.001600950 -0.008817073 4 6 0.002801055 -0.002084837 -0.008919067 5 6 0.003479987 0.000179955 0.003655967 6 6 -0.000174209 -0.001942860 0.002509758 7 1 0.001025896 0.000365761 -0.001698910 8 1 0.000080735 -0.000042227 0.000085559 9 1 -0.000096910 -0.000004902 0.000134239 10 6 0.017326134 0.007506193 -0.021651180 11 6 0.025714542 -0.008758377 -0.023649018 12 1 0.000204665 -0.000027200 0.000224998 13 1 0.000132295 0.000211351 0.000153903 14 1 -0.001055132 0.000582307 0.000042631 15 16 -0.026860425 -0.021700951 0.026679601 16 8 -0.022783716 0.020155772 0.024208394 17 8 -0.001310552 0.005930239 0.003766186 18 1 0.000946654 -0.000350743 -0.001157436 19 1 -0.000686090 -0.000858573 0.000077781 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860425 RMS 0.010113282 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002959454 at pt 36 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23086 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779996 -1.118668 -0.428694 2 6 0 -1.597225 -1.542492 0.165492 3 6 0 -0.647684 -0.597584 0.613622 4 6 0 -0.933223 0.778069 0.480652 5 6 0 -2.146165 1.196341 -0.101259 6 6 0 -3.059452 0.253508 -0.563125 7 1 0 0.911384 -2.059478 1.020151 8 1 0 -3.496118 -1.850289 -0.802046 9 1 0 -1.383181 -2.605018 0.263377 10 6 0 0.724582 -0.984924 0.963611 11 6 0 0.227687 1.694450 0.668108 12 1 0 -2.351691 2.259694 -0.216931 13 1 0 -3.985808 0.570595 -1.037811 14 1 0 0.729520 1.627047 1.644714 15 16 0 1.870914 -0.213595 -0.518350 16 8 0 1.247106 1.285600 -0.379122 17 8 0 3.204277 -0.626989 -0.132656 18 1 0 0.042371 2.745601 0.398252 19 1 0 1.120569 -0.539091 1.883291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389831 0.000000 3 C 2.429959 1.412550 0.000000 4 C 2.799123 2.434179 1.411253 0.000000 5 C 2.422441 2.806011 2.444313 1.408830 0.000000 6 C 1.406782 2.427882 2.815265 2.426002 1.391528 7 H 4.075605 2.700154 2.175567 3.427142 4.605054 8 H 1.089721 2.153291 3.418619 3.888703 3.405207 9 H 2.153901 1.088282 2.166429 3.419787 3.894282 10 C 3.773389 2.517670 1.468209 2.467733 3.759395 11 C 4.261779 3.749763 2.454112 1.490841 2.544644 12 H 3.411981 3.895136 3.428921 2.166538 1.089192 13 H 2.163010 3.408578 3.903196 3.415706 2.157075 14 H 4.914740 4.200931 2.812264 2.200118 3.391680 15 S 4.739004 3.776452 2.787857 3.137608 4.277711 16 O 4.690470 4.047830 2.849940 2.398048 3.405798 17 O 6.011730 4.897086 3.923697 4.412396 5.652676 18 H 4.856147 4.596759 3.420446 2.197671 2.727527 19 H 4.571169 3.368093 2.177659 2.814314 4.197822 6 7 8 9 10 6 C 0.000000 7 H 4.860474 0.000000 8 H 2.161879 4.773912 0.000000 9 H 3.415284 2.476963 2.483796 0.000000 10 C 4.264218 1.092135 4.656254 2.749126 0.000000 11 C 3.794409 3.831886 5.347266 4.609135 2.741035 12 H 2.155356 5.552772 4.306278 4.983385 4.624357 13 H 1.088120 5.927476 2.481141 4.307119 5.349121 14 H 4.595376 3.743477 5.994541 4.927674 2.699318 15 S 4.952646 2.587463 5.618210 4.113288 2.026137 16 O 4.432327 3.641459 5.701828 4.740055 2.689097 17 O 6.339944 2.939106 6.843963 5.011408 2.734741 18 H 4.093419 4.922471 5.923160 5.538909 3.834300 19 H 4.907723 1.760780 5.499461 3.627801 1.096077 11 12 13 14 15 11 C 0.000000 12 H 2.784958 0.000000 13 H 4.682601 2.489425 0.000000 14 H 1.100063 3.655110 5.526875 0.000000 15 S 2.783615 4.902898 5.931777 3.060978 0.000000 16 O 1.517585 3.731824 5.322452 2.116694 1.629757 17 O 3.858806 6.261695 7.345123 3.790005 1.448279 18 H 1.100946 2.519145 4.797828 1.810250 3.597300 19 H 2.694924 4.929576 5.986595 2.214044 2.537094 16 17 18 19 16 O 0.000000 17 O 2.747592 0.000000 18 H 2.046289 4.653372 0.000000 19 H 2.909299 2.900622 3.762586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531144 0.7182512 0.6039522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8578626970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.574240202122E-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=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-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=6.69D-06 Max=8.05D-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=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001588006 0.001416658 0.001797114 2 6 0.001409397 0.000137768 0.002427344 3 6 0.002641628 -0.001612339 -0.008867651 4 6 0.003473298 -0.001635034 -0.008613995 5 6 0.002970657 0.000171932 0.003120797 6 6 -0.000047071 -0.001299801 0.002726894 7 1 0.000973096 0.000285000 -0.001626231 8 1 0.000033631 -0.000025241 0.000148025 9 1 -0.000117610 -0.000029825 0.000173832 10 6 0.014923669 0.006186946 -0.019766454 11 6 0.018418496 -0.005826944 -0.017539453 12 1 0.000166454 -0.000012891 0.000266422 13 1 0.000103944 0.000189738 0.000206265 14 1 -0.000828190 0.000484547 -0.000069289 15 16 -0.025851272 -0.020582807 0.024898683 16 8 -0.014967088 0.016555127 0.017906845 17 8 -0.001849076 0.006557772 0.003803559 18 1 0.000606581 -0.000185594 -0.000846275 19 1 -0.000472538 -0.000775010 -0.000146432 ------------------------------------------------------------------- Cartesian Forces: Max 0.025851272 RMS 0.008534139 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 = 0.000006464 at pt 29 Maximum DWI gradient std dev = 0.003688587 at pt 36 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 3.49980 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781179 -1.117650 -0.426985 2 6 0 -1.596117 -1.542525 0.167292 3 6 0 -0.645082 -0.598888 0.606068 4 6 0 -0.930108 0.776791 0.473543 5 6 0 -2.143865 1.196473 -0.098876 6 6 0 -3.059446 0.252647 -0.560725 7 1 0 0.920628 -2.057085 1.004372 8 1 0 -3.496082 -1.850440 -0.800128 9 1 0 -1.384425 -2.605454 0.265349 10 6 0 0.736112 -0.980397 0.947802 11 6 0 0.240212 1.690873 0.655821 12 1 0 -2.350249 2.259643 -0.214016 13 1 0 -3.984990 0.572361 -1.035399 14 1 0 0.722569 1.631456 1.644508 15 16 0 1.862925 -0.219927 -0.510841 16 8 0 1.240132 1.294941 -0.369764 17 8 0 3.202942 -0.622609 -0.130193 18 1 0 0.046847 2.744358 0.391290 19 1 0 1.117028 -0.546283 1.881578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392140 0.000000 3 C 2.428832 1.409767 0.000000 4 C 2.797556 2.432403 1.411133 0.000000 5 C 2.422599 2.805883 2.442667 1.406059 0.000000 6 C 1.404647 2.427752 2.813480 2.424565 1.393700 7 H 4.078565 2.701755 2.176334 3.426056 4.603685 8 H 1.089635 2.154200 3.416427 3.887005 3.406453 9 H 2.154949 1.088231 2.165415 3.418966 3.894105 10 C 3.778917 2.522792 1.473101 2.467574 3.758798 11 C 4.264865 3.750417 2.455449 1.496135 2.549083 12 H 3.411329 3.894944 3.428022 2.165268 1.089120 13 H 2.162283 3.409680 3.901439 3.413356 2.157853 14 H 4.911713 4.199123 2.814830 2.198398 3.383053 15 S 4.730818 3.764851 2.771496 3.124659 4.269692 16 O 4.689862 4.047709 2.844796 2.385285 3.396249 17 O 6.011893 4.895479 3.917898 4.405102 5.647865 18 H 4.856172 4.596398 3.420847 2.198301 2.726799 19 H 4.566392 3.360421 2.175942 2.814933 4.194379 6 7 8 9 10 6 C 0.000000 7 H 4.860594 0.000000 8 H 2.161236 4.775589 0.000000 9 H 3.414210 2.481962 2.482817 0.000000 10 C 4.266416 1.093848 4.660869 2.757396 0.000000 11 C 3.799502 3.825133 5.349820 4.609809 2.732554 12 H 2.156664 5.551328 4.306884 4.983149 4.623126 13 H 1.088193 5.927878 2.482811 4.307364 5.350976 14 H 4.589968 3.748911 5.991399 4.928784 2.703213 15 S 4.945255 2.561043 5.609029 4.103473 1.993906 16 O 4.428228 3.636813 5.701785 4.743917 2.677158 17 O 6.337896 2.924708 6.843486 5.013189 2.715757 18 H 4.094387 4.918660 5.923174 5.539394 3.828654 19 H 4.903678 1.758006 5.493009 3.620725 1.097948 11 12 13 14 15 11 C 0.000000 12 H 2.791165 0.000000 13 H 4.686536 2.488768 0.000000 14 H 1.101681 3.645674 5.519483 0.000000 15 S 2.765041 4.897673 5.924609 3.061627 0.000000 16 O 1.486077 3.720986 5.316680 2.106752 1.643958 17 O 3.840284 6.257182 7.342596 3.792443 1.450066 18 H 1.103267 2.519407 4.796740 1.807127 3.591513 19 H 2.697434 4.928157 5.982533 2.225836 2.527160 16 17 18 19 16 O 0.000000 17 O 2.754454 0.000000 18 H 2.025818 4.644281 0.000000 19 H 2.910979 2.898980 3.767567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633746 0.7208313 0.6048091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1540365689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.611666920581E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-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 -0.001184531 0.000958339 0.002195846 2 6 0.001175989 -0.000210555 0.001784999 3 6 0.003451258 -0.001467193 -0.008771660 4 6 0.003787414 -0.001319683 -0.008003858 5 6 0.002414005 0.000127325 0.002462607 6 6 0.000049188 -0.000714402 0.002875954 7 1 0.000839282 0.000167438 -0.001458201 8 1 -0.000023335 -0.000005184 0.000228631 9 1 -0.000124763 -0.000048335 0.000211130 10 6 0.011980195 0.004430008 -0.016980525 11 6 0.010957632 -0.002589528 -0.011070173 12 1 0.000121179 -0.000001597 0.000305907 13 1 0.000061057 0.000156171 0.000268278 14 1 -0.000614146 0.000384971 -0.000092083 15 16 -0.023746240 -0.018829770 0.021725339 16 8 -0.006821400 0.012601699 0.011289708 17 8 -0.002318070 0.007089940 0.003867740 18 1 0.000278749 -0.000029072 -0.000539717 19 1 -0.000283461 -0.000700572 -0.000299919 ------------------------------------------------------------------- Cartesian Forces: Max 0.023746240 RMS 0.006886280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004929 at pt 33 Maximum DWI gradient std dev = 0.004424038 at pt 36 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 = 0.26849 NET REACTION COORDINATE UP TO THIS POINT = 3.76829 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782292 -1.116800 -0.424355 2 6 0 -1.594894 -1.542907 0.168863 3 6 0 -0.641070 -0.600360 0.596517 4 6 0 -0.925925 0.775457 0.465163 5 6 0 -2.141504 1.196584 -0.096556 6 6 0 -3.059372 0.252096 -0.557500 7 1 0 0.930262 -2.055674 0.986769 8 1 0 -3.496826 -1.850380 -0.796473 9 1 0 -1.386015 -2.606210 0.268297 10 6 0 0.747570 -0.976688 0.930878 11 6 0 0.248918 1.689576 0.646523 12 1 0 -2.349002 2.259696 -0.209810 13 1 0 -3.984584 0.574135 -1.031414 14 1 0 0.715997 1.635980 1.644105 15 16 0 1.853677 -0.227267 -0.502728 16 8 0 1.237363 1.303902 -0.362669 17 8 0 3.200895 -0.616552 -0.126925 18 1 0 0.048815 2.744630 0.385906 19 1 0 1.114536 -0.554740 1.878028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394055 0.000000 3 C 2.427699 1.407503 0.000000 4 C 2.796065 2.431074 1.411122 0.000000 5 C 2.422768 2.806072 2.441446 1.403748 0.000000 6 C 1.402989 2.427825 2.811872 2.423086 1.395352 7 H 4.081154 2.703389 2.176998 3.425318 4.602882 8 H 1.089573 2.154938 3.414427 3.885393 3.407458 9 H 2.155853 1.088178 2.164742 3.418495 3.894242 10 C 3.783678 2.527531 1.477072 2.467283 3.758388 11 C 4.267406 3.751899 2.457312 1.499586 2.551337 12 H 3.410937 3.895107 3.427406 2.164186 1.089077 13 H 2.161778 3.410740 3.899831 3.411110 2.158320 14 H 4.908600 4.197842 2.817851 2.196887 3.374653 15 S 4.721188 3.751611 2.751599 3.109413 4.260727 16 O 4.692678 4.050744 2.841612 2.375789 3.391029 17 O 6.011426 4.893385 3.909517 4.395327 5.641774 18 H 4.856164 4.596940 3.421879 2.198646 2.725200 19 H 4.560937 3.352422 2.174052 2.815864 4.191409 6 7 8 9 10 6 C 0.000000 7 H 4.860838 0.000000 8 H 2.160760 4.777154 0.000000 9 H 3.413500 2.486852 2.482042 0.000000 10 C 4.268254 1.095770 4.664973 2.765239 0.000000 11 C 3.802736 3.821896 5.352020 4.611923 2.727356 12 H 2.157770 5.550476 4.307482 4.983269 4.622132 13 H 1.088265 5.928294 2.484226 4.307714 5.352469 14 H 4.584279 3.755836 5.988239 4.930262 2.708454 15 S 4.936683 2.532660 5.598987 4.092610 1.959675 16 O 4.427887 3.633462 5.705280 4.750706 2.667256 17 O 6.334895 2.909839 6.843251 5.015445 2.695820 18 H 4.094334 4.917408 5.923150 5.541125 3.825371 19 H 4.899417 1.755307 5.486009 3.612827 1.099908 11 12 13 14 15 11 C 0.000000 12 H 2.794195 0.000000 13 H 4.688520 2.488228 0.000000 14 H 1.102817 3.635965 5.511931 0.000000 15 S 2.751421 4.892166 5.916675 3.061845 0.000000 16 O 1.464321 3.714689 5.314933 2.099819 1.656484 17 O 3.824999 6.251482 7.339410 3.792778 1.451815 18 H 1.105035 2.517849 4.794596 1.804800 3.588783 19 H 2.702379 4.927089 5.978314 2.238929 2.514272 16 17 18 19 16 O 0.000000 17 O 2.756661 0.000000 18 H 2.012140 4.636394 0.000000 19 H 2.913822 2.894227 3.774656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729675 0.7235855 0.6056636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4286847725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= 0.000014 -0.000009 -0.000133 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) = -0.640531533522E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=8.41D-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=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-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=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-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=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841315 0.000578619 0.002527371 2 6 0.001035329 -0.000457108 0.001069674 3 6 0.003738883 -0.001222624 -0.008410833 4 6 0.003729530 -0.001054606 -0.007127580 5 6 0.001875135 0.000066423 0.001758399 6 6 0.000067390 -0.000294191 0.002926350 7 1 0.000623995 0.000020638 -0.001196440 8 1 -0.000084758 0.000012142 0.000321317 9 1 -0.000113615 -0.000056971 0.000229794 10 6 0.008645517 0.002313808 -0.013318736 11 6 0.005203705 0.000011541 -0.005988180 12 1 0.000073956 0.000004284 0.000328192 13 1 0.000005479 0.000112675 0.000333176 14 1 -0.000442492 0.000303913 -0.000063875 15 16 -0.020489820 -0.016373653 0.017125988 16 8 -0.000305007 0.009153769 0.006172583 17 8 -0.002606974 0.007446681 0.003963466 18 1 0.000041688 0.000077456 -0.000305042 19 1 -0.000156630 -0.000642797 -0.000345625 ------------------------------------------------------------------- Cartesian Forces: Max 0.020489820 RMS 0.005432113 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 = 0.000002999 at pt 33 Maximum DWI gradient std dev = 0.004158910 at pt 35 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.03638 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783360 -1.116169 -0.420575 2 6 0 -1.593474 -1.543673 0.169862 3 6 0 -0.635889 -0.601895 0.584953 4 6 0 -0.920790 0.774118 0.455656 5 6 0 -2.139149 1.196650 -0.094522 6 6 0 -3.059332 0.251824 -0.553319 7 1 0 0.938582 -2.056322 0.968971 8 1 0 -3.498810 -1.850082 -0.790189 9 1 0 -1.387735 -2.607270 0.272121 10 6 0 0.757605 -0.974984 0.914568 11 6 0 0.253890 1.690708 0.640130 12 1 0 -2.348137 2.259824 -0.204275 13 1 0 -3.985041 0.575666 -1.025192 14 1 0 0.709758 1.640711 1.643777 15 16 0 1.843679 -0.235291 -0.494949 16 8 0 1.239317 1.312332 -0.357657 17 8 0 3.198081 -0.608442 -0.122589 18 1 0 0.048468 2.746383 0.381863 19 1 0 1.112679 -0.564905 1.873511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395423 0.000000 3 C 2.426355 1.405779 0.000000 4 C 2.794662 2.430295 1.411134 0.000000 5 C 2.422901 2.806605 2.440542 1.402009 0.000000 6 C 1.401851 2.428074 2.810263 2.421608 1.396398 7 H 4.082595 2.704199 2.177564 3.425222 4.602747 8 H 1.089546 2.155433 3.412522 3.883908 3.408109 9 H 2.156613 1.088129 2.164409 3.418407 3.894722 10 C 3.786948 2.530922 1.479752 2.467178 3.758383 11 C 4.269490 3.754348 2.459834 1.501347 2.551557 12 H 3.410797 3.895649 3.426968 2.163366 1.089064 13 H 2.161459 3.411649 3.898210 3.409095 2.158491 14 H 4.905488 4.197333 2.821552 2.195746 3.366771 15 S 4.710729 3.737359 2.729257 3.092707 4.251319 16 O 4.699309 4.057061 2.840630 2.370066 3.390672 17 O 6.010343 4.890725 3.898716 4.383028 5.634285 18 H 4.856178 4.598423 3.423530 2.198803 2.722918 19 H 4.554761 3.344199 2.172381 2.817497 4.189346 6 7 8 9 10 6 C 0.000000 7 H 4.860887 0.000000 8 H 2.160383 4.777827 0.000000 9 H 3.413211 2.490160 2.481627 0.000000 10 C 4.269515 1.097727 4.667876 2.771206 0.000000 11 C 3.804228 3.823242 5.354042 4.615515 2.726713 12 H 2.158633 5.550508 4.307977 4.983767 4.621842 13 H 1.088336 5.928416 2.485136 4.308144 5.353492 14 H 4.578458 3.765074 5.985138 4.932166 2.715861 15 S 4.927495 2.505677 5.588998 4.081264 1.927029 16 O 4.431856 3.632934 5.712949 4.760389 2.661281 17 O 6.330941 2.897102 6.843662 5.018050 2.676934 18 H 4.093387 4.919652 5.923207 5.544035 3.825601 19 H 4.895123 1.752949 5.478395 3.603856 1.101732 11 12 13 14 15 11 C 0.000000 12 H 2.794183 0.000000 13 H 4.688833 2.487920 0.000000 14 H 1.103459 3.626198 5.504439 0.000000 15 S 2.743229 4.886860 5.908704 3.062566 0.000000 16 O 1.452520 3.713636 5.318101 2.096188 1.667104 17 O 3.812623 6.244530 7.335806 3.790843 1.453376 18 H 1.106051 2.514759 4.791765 1.803397 3.589144 19 H 2.710449 4.926818 5.974122 2.253856 2.500522 16 17 18 19 16 O 0.000000 17 O 2.753431 0.000000 18 H 2.005371 4.629188 0.000000 19 H 2.918590 2.887077 3.784466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810366 0.7263772 0.6064493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6584886838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.662765489121E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-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 -0.000665488 0.000301325 0.002707430 2 6 0.000944400 -0.000577406 0.000363312 3 6 0.003411262 -0.000961465 -0.007644827 4 6 0.003403388 -0.000781300 -0.006151649 5 6 0.001446672 0.000017058 0.001121391 6 6 -0.000019661 -0.000093030 0.002885296 7 1 0.000367762 -0.000122019 -0.000885752 8 1 -0.000140333 0.000021094 0.000405367 9 1 -0.000085693 -0.000055158 0.000210281 10 6 0.005354573 0.000175776 -0.009274632 11 6 0.002200516 0.001307444 -0.003286438 12 1 0.000036062 0.000003206 0.000314805 13 1 -0.000052294 0.000068725 0.000389779 14 1 -0.000327987 0.000250995 -0.000039856 15 16 -0.016455014 -0.013354667 0.011757499 16 8 0.003391279 0.006706190 0.003571630 17 8 -0.002637815 0.007573102 0.004033878 18 1 -0.000059370 0.000117695 -0.000192256 19 1 -0.000112259 -0.000597566 -0.000285256 ------------------------------------------------------------------- Cartesian Forces: Max 0.016455014 RMS 0.004216295 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 = 0.000001737 at pt 33 Maximum DWI gradient std dev = 0.003465228 at pt 36 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30458 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784621 -1.115785 -0.415561 2 6 0 -1.591862 -1.544793 0.169923 3 6 0 -0.630259 -0.603438 0.571915 4 6 0 -0.914909 0.772889 0.445177 5 6 0 -2.136776 1.196666 -0.092971 6 6 0 -3.059534 0.251682 -0.548061 7 1 0 0.943804 -2.059911 0.952820 8 1 0 -3.502477 -1.849627 -0.780633 9 1 0 -1.389248 -2.608560 0.276104 10 6 0 0.764885 -0.976361 0.900792 11 6 0 0.256798 1.693437 0.635148 12 1 0 -2.347661 2.259951 -0.197939 13 1 0 -3.986817 0.576792 -1.016125 14 1 0 0.703587 1.645855 1.643390 15 16 0 1.833680 -0.243437 -0.488596 16 8 0 1.245296 1.320356 -0.353436 17 8 0 3.194616 -0.597993 -0.116982 18 1 0 0.047066 2.749022 0.377871 19 1 0 1.110433 -0.577125 1.869419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396250 0.000000 3 C 2.424640 1.404431 0.000000 4 C 2.793525 2.430160 1.411158 0.000000 5 C 2.423055 2.807426 2.439681 1.400767 0.000000 6 C 1.401106 2.428350 2.808372 2.420247 1.396992 7 H 4.082278 2.703308 2.178090 3.425970 4.603145 8 H 1.089550 2.155674 3.410573 3.882745 3.408507 9 H 2.157277 1.088085 2.164274 3.418740 3.895480 10 C 3.788299 2.532102 1.481100 2.467624 3.758889 11 C 4.271527 3.757674 2.463028 1.502130 2.550712 12 H 3.410848 3.896489 3.426535 2.162806 1.089066 13 H 2.161196 3.412278 3.896318 3.407415 2.158497 14 H 4.902400 4.197669 2.826044 2.194838 3.359224 15 S 4.700535 3.723105 2.706526 3.075645 4.242043 16 O 4.709445 4.066012 2.841649 2.367275 3.394341 17 O 6.009038 4.887650 3.886423 4.368471 5.625399 18 H 4.856410 4.600671 3.425699 2.198870 2.720417 19 H 4.547827 3.335726 2.171225 2.820109 4.188278 6 7 8 9 10 6 C 0.000000 7 H 4.860331 0.000000 8 H 2.160043 4.776870 0.000000 9 H 3.413223 2.490399 2.481614 0.000000 10 C 4.270064 1.099454 4.669064 2.773913 0.000000 11 C 3.804826 3.828905 5.356294 4.620126 2.730667 12 H 2.159281 5.551503 4.308337 4.984543 4.622647 13 H 1.088409 5.927897 2.485468 4.308560 5.354019 14 H 4.572446 3.777207 5.982078 4.934519 2.726027 15 S 4.918559 2.483774 5.580295 4.070115 1.899973 16 O 4.439765 3.636400 5.724739 4.772162 2.660600 17 O 6.326308 2.889263 6.845296 5.020828 2.661319 18 H 4.092069 4.925499 5.923594 5.547706 3.829776 19 H 4.890783 1.751164 5.470007 3.593576 1.103192 11 12 13 14 15 11 C 0.000000 12 H 2.792522 0.000000 13 H 4.688483 2.487828 0.000000 14 H 1.103829 3.616313 5.496891 0.000000 15 S 2.738765 4.882115 5.901631 3.064620 0.000000 16 O 1.446933 3.717036 5.326073 2.094448 1.676279 17 O 3.800937 6.236284 7.332228 3.786685 1.454632 18 H 1.106543 2.511069 4.788948 1.802647 3.591318 19 H 2.721686 4.927614 5.969912 2.271178 2.488909 16 17 18 19 16 O 0.000000 17 O 2.745145 0.000000 18 H 2.002911 4.621089 0.000000 19 H 2.925698 2.879244 3.797199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872311 0.7290464 0.6071009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8354614620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000126 -0.000079 0.000036 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) = -0.680039816793E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-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 -0.000702442 0.000107884 0.002693656 2 6 0.000791744 -0.000597410 -0.000242568 3 6 0.002638392 -0.000758647 -0.006452780 4 6 0.002948215 -0.000532822 -0.005232248 5 6 0.001156743 -0.000015970 0.000601324 6 6 -0.000194582 -0.000045163 0.002799487 7 1 0.000137874 -0.000218647 -0.000597715 8 1 -0.000181297 0.000023251 0.000454257 9 1 -0.000051704 -0.000047816 0.000147282 10 6 0.002644383 -0.001487220 -0.005685841 11 6 0.001183974 0.001511911 -0.002293691 12 1 0.000018030 -0.000002567 0.000259371 13 1 -0.000099313 0.000036757 0.000429575 14 1 -0.000258064 0.000214188 -0.000038495 15 16 -0.012327923 -0.010190167 0.006806473 16 8 0.004901980 0.004976765 0.002728671 17 8 -0.002424390 0.007465617 0.003982216 18 1 -0.000057966 0.000108686 -0.000178190 19 1 -0.000123655 -0.000548630 -0.000180786 ------------------------------------------------------------------- Cartesian Forces: Max 0.012327923 RMS 0.003221945 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 = 0.000001002 at pt 33 Maximum DWI gradient std dev = 0.003492518 at pt 36 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57283 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786520 -1.115659 -0.409454 2 6 0 -1.590322 -1.546191 0.168799 3 6 0 -0.625117 -0.605032 0.558514 4 6 0 -0.908573 0.771809 0.433937 5 6 0 -2.134322 1.196617 -0.092092 6 6 0 -3.060270 0.251544 -0.541620 7 1 0 0.945102 -2.066443 0.939373 8 1 0 -3.508120 -1.849107 -0.767934 9 1 0 -1.390319 -2.610011 0.278972 10 6 0 0.768794 -0.981026 0.890525 11 6 0 0.259240 1.696628 0.630202 12 1 0 -2.347258 2.259991 -0.191943 13 1 0 -3.990223 0.577603 -1.003870 14 1 0 0.697299 1.651367 1.642690 15 16 0 1.824434 -0.251102 -0.484323 16 8 0 1.254400 1.327829 -0.348893 17 8 0 3.190804 -0.585153 -0.110121 18 1 0 0.046025 2.751724 0.372525 19 1 0 1.106990 -0.591157 1.866634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422677 1.403310 0.000000 4 C 2.792943 2.430680 1.411227 0.000000 5 C 2.423365 2.808380 2.438633 1.399868 0.000000 6 C 1.400590 2.428435 2.806063 2.419129 1.397360 7 H 4.080236 2.700523 2.178615 3.427427 4.603731 8 H 1.089569 2.155731 3.408650 3.882183 3.408888 9 H 2.157868 1.088049 2.164167 3.419474 3.896363 10 C 3.787919 2.530954 1.481415 2.468697 3.759754 11 C 4.273932 3.761602 2.466753 1.502531 2.549679 12 H 3.411052 3.897449 3.425977 2.162458 1.089072 13 H 2.160872 3.412504 3.894048 3.406108 2.158445 14 H 4.899461 4.198802 2.831176 2.193976 3.351768 15 S 4.691904 3.710038 2.685717 3.059229 4.233378 16 O 4.722641 4.076818 2.844631 2.366524 3.400971 17 O 6.008281 4.884726 3.874109 4.352268 5.615336 18 H 4.857103 4.603391 3.428241 2.198884 2.718113 19 H 4.540385 3.327195 2.170614 2.823614 4.187941 6 7 8 9 10 6 C 0.000000 7 H 4.858952 0.000000 8 H 2.159751 4.774235 0.000000 9 H 3.413298 2.487125 2.481948 0.000000 10 C 4.269895 1.100728 4.668624 2.772970 0.000000 11 C 3.805336 3.837539 5.359107 4.625100 2.738110 12 H 2.159750 5.553157 4.308603 4.985420 4.624469 13 H 1.088486 5.926602 2.485360 4.308836 5.354092 14 H 4.566184 3.791857 5.979128 4.937329 2.738678 15 S 4.910832 2.468927 5.574064 4.059767 1.880791 16 O 4.451057 3.643677 5.740219 4.784907 2.665105 17 O 6.321564 2.887704 6.848786 5.023757 2.650309 18 H 4.090920 4.934004 5.924545 5.551579 3.837205 19 H 4.886296 1.749997 5.461010 3.582317 1.104157 11 12 13 14 15 11 C 0.000000 12 H 2.790544 0.000000 13 H 4.688320 2.487768 0.000000 14 H 1.104118 3.606332 5.489090 0.000000 15 S 2.735992 4.877919 5.896348 3.068226 0.000000 16 O 1.443947 3.723641 5.338343 2.093190 1.684133 17 O 3.787964 6.226690 7.329252 3.780468 1.455535 18 H 1.106835 2.507634 4.786707 1.802293 3.593591 19 H 2.735216 4.929363 5.965516 2.290614 2.481404 16 17 18 19 16 O 0.000000 17 O 2.732430 0.000000 18 H 2.002022 4.610567 0.000000 19 H 2.934757 2.872260 3.812199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918774 0.7313915 0.6075473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9606614159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000212 -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) = -0.693681814407E-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=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-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=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-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 -0.000897530 -0.000013818 0.002517133 2 6 0.000513235 -0.000561113 -0.000665337 3 6 0.001750924 -0.000648175 -0.005050827 4 6 0.002452645 -0.000381685 -0.004410749 5 6 0.000962552 -0.000049839 0.000185528 6 6 -0.000419092 -0.000039182 0.002698814 7 1 -0.000013682 -0.000250152 -0.000388986 8 1 -0.000203990 0.000025152 0.000454605 9 1 -0.000026813 -0.000042082 0.000059992 10 6 0.000869019 -0.002328362 -0.003237188 11 6 0.000967444 0.001189729 -0.001981977 12 1 0.000021536 -0.000007960 0.000174206 13 1 -0.000129038 0.000022852 0.000449068 14 1 -0.000212031 0.000177453 -0.000048325 15 16 -0.008742327 -0.007406903 0.003284054 16 8 0.005300593 0.003584931 0.002499365 17 8 -0.002035442 0.007135514 0.003758422 18 1 -0.000017693 0.000074846 -0.000199521 19 1 -0.000140311 -0.000481207 -0.000098276 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742327 RMS 0.002491014 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003271642 at pt 36 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84110 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789499 -1.115737 -0.402600 2 6 0 -1.589336 -1.547765 0.166545 3 6 0 -0.621170 -0.606797 0.545959 4 6 0 -0.902203 0.770750 0.422369 5 6 0 -2.131793 1.196458 -0.092060 6 6 0 -3.061834 0.251424 -0.534035 7 1 0 0.943136 -2.074851 0.928413 8 1 0 -3.515706 -1.848495 -0.753144 9 1 0 -1.391088 -2.611594 0.279571 10 6 0 0.769801 -0.987996 0.883218 11 6 0 0.261913 1.699374 0.624749 12 1 0 -2.346381 2.259898 -0.187652 13 1 0 -3.995316 0.578433 -0.988632 14 1 0 0.690929 1.656810 1.641530 15 16 0 1.816523 -0.257870 -0.481986 16 8 0 1.265775 1.334283 -0.343720 17 8 0 3.187114 -0.570337 -0.102335 18 1 0 0.046105 2.753771 0.365288 19 1 0 1.102443 -0.605951 1.864919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420834 1.402399 0.000000 4 C 2.793080 2.431689 1.411343 0.000000 5 C 2.423893 2.809253 2.437372 1.399199 0.000000 6 C 1.400203 2.428198 2.803529 2.418350 1.397644 7 H 4.077261 2.696604 2.179106 3.429110 4.604130 8 H 1.089583 2.155729 3.407025 3.882354 3.409397 9 H 2.158356 1.088029 2.164012 3.420475 3.897180 10 C 3.786590 2.528337 1.481167 2.470053 3.760619 11 C 4.276846 3.765765 2.470722 1.502820 2.548837 12 H 3.411373 3.898317 3.425271 2.162253 1.089077 13 H 2.160471 3.412315 3.891606 3.405181 2.158359 14 H 4.896822 4.200535 2.836511 2.193063 3.344401 15 S 4.685902 3.699229 2.668477 3.044238 4.225673 16 O 4.738282 4.088794 2.849541 2.367402 3.409663 17 O 6.008954 4.882841 3.863243 4.335474 5.604681 18 H 4.858333 4.606233 3.430935 2.198845 2.716180 19 H 4.533072 3.319211 2.170368 2.827518 4.187927 6 7 8 9 10 6 C 0.000000 7 H 4.856963 0.000000 8 H 2.159553 4.770759 0.000000 9 H 3.413242 2.481469 2.482503 0.000000 10 C 4.269215 1.101517 4.667302 2.769459 0.000000 11 C 3.806132 3.847213 5.362497 4.629903 2.747128 12 H 2.160051 5.554869 4.308827 4.986212 4.626680 13 H 1.088568 5.924802 2.485047 4.308899 5.353864 14 H 4.559762 3.807550 5.976404 4.940546 2.752500 15 S 4.905146 2.460375 5.571021 4.050772 1.868821 16 O 4.465088 3.653028 5.758495 4.797641 2.672891 17 O 6.317516 2.891616 6.854563 5.027178 2.643702 18 H 4.090209 4.943416 5.926065 5.555179 3.846142 19 H 4.881729 1.749311 5.452107 3.571222 1.104692 11 12 13 14 15 11 C 0.000000 12 H 2.788796 0.000000 13 H 4.688657 2.487545 0.000000 14 H 1.104405 3.596509 5.481016 0.000000 15 S 2.733583 4.873967 5.893518 3.072829 0.000000 16 O 1.441860 3.732130 5.354092 2.091815 1.690383 17 O 3.773200 6.215873 7.327516 3.772557 1.456122 18 H 1.107089 2.504725 4.785215 1.802197 3.594751 19 H 2.749370 4.931585 5.960928 2.310700 2.477707 16 17 18 19 16 O 0.000000 17 O 2.716135 0.000000 18 H 2.001307 4.597205 0.000000 19 H 2.944363 2.866567 3.827855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959077 0.7332118 0.6077229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0417363445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704790606742E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-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=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-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 -0.001134127 -0.000058297 0.002265889 2 6 0.000160522 -0.000500849 -0.000870325 3 6 0.001014215 -0.000612182 -0.003782791 4 6 0.001967723 -0.000342176 -0.003680693 5 6 0.000809129 -0.000091537 -0.000133091 6 6 -0.000647717 -0.000007872 0.002574734 7 1 -0.000081447 -0.000233118 -0.000268581 8 1 -0.000211004 0.000029464 0.000418242 9 1 -0.000020223 -0.000039994 -0.000018692 10 6 -0.000026300 -0.002431535 -0.001969481 11 6 0.000907502 0.000747205 -0.001822315 12 1 0.000037301 -0.000009665 0.000084065 13 1 -0.000142583 0.000023346 0.000448045 14 1 -0.000178048 0.000137626 -0.000059176 15 16 -0.005937048 -0.005302575 0.001356961 16 8 0.005154216 0.002445720 0.002322149 17 8 -0.001552641 0.006609545 0.003406998 18 1 0.000018134 0.000036688 -0.000212573 19 1 -0.000137604 -0.000399795 -0.000059366 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609545 RMS 0.001985263 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179525 at pt 36 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10969 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793816 -1.115862 -0.395251 2 6 0 -1.589330 -1.549427 0.163490 3 6 0 -0.618585 -0.608867 0.534698 4 6 0 -0.896162 0.769494 0.410842 5 6 0 -2.129258 1.196150 -0.092927 6 6 0 -3.064439 0.251446 -0.525440 7 1 0 0.939327 -2.083864 0.918826 8 1 0 -3.525027 -1.847653 -0.737314 9 1 0 -1.392070 -2.613316 0.277658 10 6 0 0.768975 -0.995932 0.877430 11 6 0 0.264851 1.701218 0.618752 12 1 0 -2.344604 2.259686 -0.185877 13 1 0 -4.001976 0.579654 -0.970928 14 1 0 0.684520 1.661723 1.639878 15 16 0 1.810215 -0.263688 -0.480902 16 8 0 1.278570 1.339439 -0.338071 17 8 0 3.184008 -0.554144 -0.093977 18 1 0 0.047276 2.754808 0.356441 19 1 0 1.097326 -0.620486 1.863441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419396 1.401711 0.000000 4 C 2.793822 2.432912 1.411477 0.000000 5 C 2.424549 2.809887 2.436008 1.398694 0.000000 6 C 1.399899 2.427698 2.801113 2.417938 1.397890 7 H 4.074332 2.692630 2.179509 3.430557 4.604167 8 H 1.089585 2.155762 3.405879 3.883124 3.410007 9 H 2.158719 1.088029 2.163831 3.421559 3.897796 10 C 3.785179 2.525405 1.480746 2.471258 3.761194 11 C 4.280138 3.769873 2.474674 1.503092 2.548203 12 H 3.411738 3.898954 3.424466 2.162113 1.089092 13 H 2.160053 3.411855 3.889322 3.404616 2.158246 14 H 4.894441 4.202571 2.841669 2.192067 3.337173 15 S 4.683016 3.691242 2.655119 3.031031 4.219135 16 O 4.755639 4.101458 2.856014 2.369635 3.419638 17 O 6.011711 4.882789 3.854599 4.319102 5.594133 18 H 4.859931 4.608920 3.433578 2.198751 2.714525 19 H 4.526375 3.312233 2.170264 2.831269 4.187887 6 7 8 9 10 6 C 0.000000 7 H 4.854865 0.000000 8 H 2.159456 4.767499 0.000000 9 H 3.413012 2.475242 2.483126 0.000000 10 C 4.268380 1.101966 4.665971 2.765099 0.000000 11 C 3.807254 3.856399 5.366244 4.634321 2.756025 12 H 2.160207 5.556168 4.309028 4.986817 4.628612 13 H 1.088648 5.923004 2.484729 4.308786 5.353585 14 H 4.553260 3.822861 5.973864 4.944070 2.766151 15 S 4.901999 2.455754 5.571310 4.043612 1.861566 16 O 4.481135 3.662497 5.778538 4.809960 2.681621 17 O 6.314921 2.899035 6.862812 5.031778 2.640301 18 H 4.089903 4.952250 5.927925 5.558299 3.854911 19 H 4.877224 1.748924 5.443897 3.561344 1.104985 11 12 13 14 15 11 C 0.000000 12 H 2.787215 0.000000 13 H 4.689435 2.487106 0.000000 14 H 1.104708 3.586995 5.472698 0.000000 15 S 2.730979 4.870008 5.893464 3.077678 0.000000 16 O 1.440146 3.741311 5.372332 2.090226 1.695011 17 O 3.757142 6.204163 7.327544 3.763477 1.456497 18 H 1.107339 2.502068 4.784312 1.802256 3.594498 19 H 2.762712 4.933760 5.956246 2.329993 2.476178 16 17 18 19 16 O 0.000000 17 O 2.697394 0.000000 18 H 2.000425 4.581608 0.000000 19 H 2.953102 2.861839 3.842690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003600 0.7344010 0.6075854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901248709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -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) = -0.714059660492E-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=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-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=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321629 -0.000035966 0.002021235 2 6 -0.000174460 -0.000430861 -0.000896100 3 6 0.000505979 -0.000609318 -0.002845210 4 6 0.001524694 -0.000365277 -0.003051284 5 6 0.000660488 -0.000127344 -0.000347882 6 6 -0.000834598 0.000056028 0.002409300 7 1 -0.000095722 -0.000196711 -0.000207858 8 1 -0.000208392 0.000034968 0.000369715 9 1 -0.000029387 -0.000037934 -0.000067781 10 6 -0.000368991 -0.002157982 -0.001440934 11 6 0.000813702 0.000363768 -0.001663539 12 1 0.000052539 -0.000008866 0.000011021 13 1 -0.000143685 0.000030335 0.000429104 14 1 -0.000152051 0.000099770 -0.000066748 15 16 -0.003769645 -0.003812601 0.000510276 16 8 0.004675075 0.001579826 0.002081492 17 8 -0.001047187 0.005934054 0.003012609 18 1 0.000036212 0.000005209 -0.000207371 19 1 -0.000122941 -0.000321098 -0.000050047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934054 RMS 0.001614733 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003649833 at pt 36 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 5.37853 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799550 -1.115840 -0.387434 2 6 0 -1.590533 -1.551108 0.160016 3 6 0 -0.617172 -0.611324 0.524440 4 6 0 -0.890677 0.767880 0.399487 5 6 0 -2.126843 1.195704 -0.094605 6 6 0 -3.068171 0.251760 -0.516002 7 1 0 0.934808 -2.092752 0.909524 8 1 0 -3.535945 -1.846425 -0.720825 9 1 0 -1.393867 -2.615161 0.273797 10 6 0 0.767213 -1.003994 0.871939 11 6 0 0.267820 1.702059 0.612331 12 1 0 -2.341867 2.259416 -0.186634 13 1 0 -4.010017 0.581518 -0.951317 14 1 0 0.678001 1.665847 1.637765 15 16 0 1.805676 -0.268658 -0.480435 16 8 0 1.291964 1.343304 -0.332200 17 8 0 3.181853 -0.537146 -0.085230 18 1 0 0.049112 2.754793 0.346525 19 1 0 1.091945 -0.634335 1.861550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418434 1.401225 0.000000 4 C 2.794896 2.434101 1.411603 0.000000 5 C 2.425185 2.810237 2.434681 1.398308 0.000000 6 C 1.399649 2.427086 2.799076 2.417846 1.398107 7 H 4.072086 2.689329 2.179808 3.431582 4.603903 8 H 1.089579 2.155857 3.405201 3.884216 3.410611 9 H 2.158966 1.088042 2.163664 3.422568 3.898162 10 C 3.784221 2.522922 1.480360 2.472114 3.761441 11 C 4.283555 3.773746 2.478443 1.503366 2.547659 12 H 3.412060 3.899328 3.423645 2.161983 1.089123 13 H 2.159681 3.411312 3.887431 3.404362 2.158129 14 H 4.892093 4.204615 2.846485 2.190988 3.330059 15 S 4.683425 3.686339 2.645257 3.019768 4.214016 16 O 4.773984 4.114449 2.863425 2.372847 3.430230 17 O 6.016925 4.885073 3.848349 4.303899 5.584363 18 H 4.861622 4.611291 3.436034 2.198597 2.712957 19 H 4.520344 3.306264 2.170132 2.834542 4.187622 6 7 8 9 10 6 C 0.000000 7 H 4.853113 0.000000 8 H 2.159432 4.765118 0.000000 9 H 3.412670 2.469775 2.483693 0.000000 10 C 4.267724 1.102223 4.665164 2.761141 0.000000 11 C 3.808587 3.864426 5.370072 4.638341 2.763967 12 H 2.160251 5.556935 4.309189 4.987204 4.629989 13 H 1.088721 5.921633 2.484507 4.308585 5.353506 14 H 4.546664 3.837102 5.971293 4.947735 2.778938 15 S 4.901682 2.453104 5.574949 4.038814 1.856890 16 O 4.498447 3.670957 5.799492 4.821864 2.689818 17 O 6.314327 2.908377 6.873646 5.038280 2.639054 18 H 4.089814 4.959851 5.929846 5.560925 3.862668 19 H 4.872831 1.748721 5.436468 3.553012 1.105182 11 12 13 14 15 11 C 0.000000 12 H 2.785581 0.000000 13 H 4.690468 2.486524 0.000000 14 H 1.105023 3.577759 5.464121 0.000000 15 S 2.728161 4.866168 5.896339 3.082326 0.000000 16 O 1.438649 3.750357 5.392088 2.088480 1.698322 17 O 3.740617 6.192134 7.329700 3.753820 1.456755 18 H 1.107581 2.499287 4.783726 1.802389 3.593138 19 H 2.774611 4.935577 5.951515 2.347822 2.475485 16 17 18 19 16 O 0.000000 17 O 2.677455 0.000000 18 H 1.999412 4.564793 0.000000 19 H 2.960339 2.857816 3.856033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058749 0.7349225 0.6071033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134442061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.721865133918E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428699 0.000023055 0.001820024 2 6 -0.000438872 -0.000356692 -0.000812817 3 6 0.000193165 -0.000606390 -0.002232339 4 6 0.001139491 -0.000399263 -0.002533964 5 6 0.000503196 -0.000143593 -0.000460631 6 6 -0.000952068 0.000133451 0.002200738 7 1 -0.000087228 -0.000159495 -0.000178204 8 1 -0.000200396 0.000040646 0.000326399 9 1 -0.000045969 -0.000033710 -0.000086265 10 6 -0.000447208 -0.001796163 -0.001249729 11 6 0.000667034 0.000087011 -0.001483536 12 1 0.000059507 -0.000007876 -0.000035049 13 1 -0.000135631 0.000037828 0.000396481 14 1 -0.000132378 0.000067549 -0.000070009 15 16 -0.002047117 -0.002736724 0.000211993 16 8 0.003992976 0.000962225 0.001788303 17 8 -0.000571462 0.005161228 0.002640067 18 1 0.000039290 -0.000016344 -0.000188890 19 1 -0.000107633 -0.000256744 -0.000052571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161228 RMS 0.001323042 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004429626 at pt 72 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.64748 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806680 -1.115513 -0.379030 2 6 0 -1.593022 -1.552746 0.156448 3 6 0 -0.616648 -0.614179 0.514634 4 6 0 -0.885887 0.765846 0.388274 5 6 0 -2.124722 1.195179 -0.096903 6 6 0 -3.073007 0.252480 -0.505911 7 1 0 0.930172 -2.101292 0.899689 8 1 0 -3.548422 -1.844691 -0.703506 9 1 0 -1.396941 -2.617073 0.268846 10 6 0 0.765043 -1.011871 0.865995 11 6 0 0.270532 1.701970 0.605629 12 1 0 -2.338434 2.259159 -0.189386 13 1 0 -4.019207 0.584128 -0.930356 14 1 0 0.671244 1.669061 1.635249 15 16 0 1.803102 -0.272843 -0.480175 16 8 0 1.305183 1.346005 -0.326381 17 8 0 3.180926 -0.519904 -0.076109 18 1 0 0.051143 2.753845 0.336063 19 1 0 1.086321 -0.647592 1.858919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417893 1.400897 0.000000 4 C 2.796017 2.435088 1.411710 0.000000 5 C 2.425687 2.810335 2.433524 1.398011 0.000000 6 C 1.399440 2.426502 2.797554 2.417975 1.398290 7 H 4.070742 2.686972 2.180006 3.432214 4.603509 8 H 1.089572 2.156001 3.404896 3.885354 3.411113 9 H 2.159119 1.088060 2.163528 3.423388 3.898295 10 C 3.783918 2.521205 1.480096 2.472664 3.761514 11 C 4.286839 3.777271 2.481917 1.503621 2.547082 12 H 3.412276 3.899470 3.422903 2.161844 1.089165 13 H 2.159389 3.410828 3.886044 3.404335 2.158032 14 H 4.889492 4.206400 2.850900 2.189841 3.323002 15 S 4.687261 3.684712 2.638436 3.010605 4.210676 16 O 4.792625 4.127405 2.871073 2.376574 3.440880 17 O 6.024778 4.889932 3.844404 4.290429 5.576006 18 H 4.863172 4.613271 3.438229 2.198384 2.711326 19 H 4.514734 3.300999 2.169868 2.837289 4.187105 6 7 8 9 10 6 C 0.000000 7 H 4.851947 0.000000 8 H 2.159441 4.763809 0.000000 9 H 3.412299 2.465653 2.484133 0.000000 10 C 4.267474 1.102379 4.665072 2.758158 0.000000 11 C 3.809960 3.871227 5.373736 4.641985 2.770788 12 H 2.160220 5.557284 4.309289 4.987388 4.630879 13 H 1.088779 5.920887 2.484404 4.308371 5.353797 14 H 4.539900 3.850150 5.968401 4.951303 2.790690 15 S 4.904393 2.451379 5.582060 4.036920 1.853619 16 O 4.516257 3.678007 5.820674 4.833400 2.696867 17 O 6.316090 2.918710 6.887149 5.047176 2.639334 18 H 4.089751 4.966158 5.931619 5.563114 3.869251 19 H 4.868528 1.748642 5.429541 3.545953 1.105359 11 12 13 14 15 11 C 0.000000 12 H 2.783741 0.000000 13 H 4.691554 2.485913 0.000000 14 H 1.105338 3.568708 5.455249 0.000000 15 S 2.725368 4.862913 5.902233 3.086602 0.000000 16 O 1.437309 3.758799 5.412427 2.086681 1.700660 17 O 3.724498 6.180564 7.334204 3.744171 1.456952 18 H 1.107808 2.496175 4.783225 1.802545 3.591163 19 H 2.785084 4.936974 5.946731 2.364149 2.474989 16 17 18 19 16 O 0.000000 17 O 2.657567 0.000000 18 H 1.998366 4.547842 0.000000 19 H 2.966120 2.854472 3.867875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126822 0.7347676 0.6062484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142359296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000393 -0.000192 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) = -0.728449557297E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-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=5.47D-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 -0.001458675 0.000088576 0.001663309 2 6 -0.000619389 -0.000282069 -0.000680800 3 6 0.000016544 -0.000587048 -0.001850648 4 6 0.000816184 -0.000416255 -0.002119017 5 6 0.000341198 -0.000139812 -0.000487666 6 6 -0.000998873 0.000203606 0.001964647 7 1 -0.000072865 -0.000128228 -0.000164778 8 1 -0.000188426 0.000045858 0.000293438 9 1 -0.000062346 -0.000027908 -0.000083764 10 6 -0.000420336 -0.001471236 -0.001191059 11 6 0.000493373 -0.000090294 -0.001293238 12 1 0.000057094 -0.000007434 -0.000055775 13 1 -0.000121803 0.000042985 0.000355222 14 1 -0.000116886 0.000041675 -0.000069610 15 16 -0.000669136 -0.001916121 0.000150149 16 8 0.003227548 0.000539014 0.001464316 17 8 -0.000161691 0.004343279 0.002327363 18 1 0.000033892 -0.000028623 -0.000163945 19 1 -0.000095406 -0.000209966 -0.000058144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343279 RMS 0.001089219 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005371632 at pt 36 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91641 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815104 -1.114788 -0.369902 2 6 0 -1.596755 -1.554280 0.153031 3 6 0 -0.616760 -0.617367 0.504794 4 6 0 -0.881892 0.763420 0.377160 5 6 0 -2.123092 1.194651 -0.099568 6 6 0 -3.078850 0.253654 -0.495368 7 1 0 0.925657 -2.109501 0.888627 8 1 0 -3.562384 -1.842405 -0.685025 9 1 0 -1.401510 -2.618972 0.263592 10 6 0 0.762749 -1.019520 0.859139 11 6 0 0.272731 1.701089 0.598786 12 1 0 -2.334741 2.258977 -0.193358 13 1 0 -4.029282 0.587461 -0.908623 14 1 0 0.664194 1.671299 1.632375 15 16 0 1.802687 -0.276214 -0.479893 16 8 0 1.317536 1.347692 -0.320935 17 8 0 3.181397 -0.503039 -0.066502 18 1 0 0.052998 2.752153 0.325505 19 1 0 1.080410 -0.660629 1.855386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417692 1.400691 0.000000 4 C 2.796976 2.435775 1.411793 0.000000 5 C 2.425998 2.810241 2.432632 1.397786 0.000000 6 C 1.399263 2.426037 2.796586 2.418221 1.398430 7 H 4.070214 2.685505 2.180102 3.432566 4.603131 8 H 1.089568 2.156166 3.404863 3.886335 3.411456 9 H 2.159197 1.088077 2.163431 3.423956 3.898241 10 C 3.784263 2.520281 1.479977 2.473059 3.761614 11 C 4.289783 3.780358 2.485009 1.503826 2.546398 12 H 3.412361 3.899428 3.422314 2.161701 1.089212 13 H 2.159190 3.410476 3.885185 3.404448 2.157964 14 H 4.886400 4.207697 2.854869 2.188650 3.315989 15 S 4.694602 3.686496 2.634334 3.003721 4.209492 16 O 4.810917 4.139950 2.878331 2.380377 3.451137 17 O 6.035255 4.897351 3.842583 4.279143 5.569636 18 H 4.864445 4.614846 3.440114 2.198123 2.709588 19 H 4.509234 3.296034 2.169414 2.839665 4.186446 6 7 8 9 10 6 C 0.000000 7 H 4.851394 0.000000 8 H 2.159454 4.763427 0.000000 9 H 3.411960 2.462913 2.484413 0.000000 10 C 4.267733 1.102483 4.665657 2.756255 0.000000 11 C 3.811212 3.876973 5.377046 4.645252 2.776619 12 H 2.160146 5.557381 4.309313 4.987395 4.631493 13 H 1.088819 5.920738 2.484399 4.308188 5.354524 14 H 4.532922 3.862121 5.964933 4.954506 2.801449 15 S 4.910234 2.450095 5.592765 4.038336 1.851211 16 O 4.533824 3.683584 5.841482 4.844513 2.702602 17 O 6.320380 2.929394 6.903264 5.058574 2.640724 18 H 4.089597 4.971350 5.933138 5.564926 3.874794 19 H 4.864299 1.748657 5.422713 3.539611 1.105541 11 12 13 14 15 11 C 0.000000 12 H 2.781661 0.000000 13 H 4.692522 2.485365 0.000000 14 H 1.105639 3.559814 5.446108 0.000000 15 S 2.722874 4.860823 5.911142 3.090413 0.000000 16 O 1.436104 3.766410 5.432476 2.084946 1.702266 17 O 3.709599 6.170300 7.341134 3.735002 1.457115 18 H 1.108016 2.492737 4.782674 1.802697 3.589023 19 H 2.794477 4.938087 5.941921 2.379256 2.474467 16 17 18 19 16 O 0.000000 17 O 2.638924 0.000000 18 H 1.997361 4.531757 0.000000 19 H 2.970851 2.851777 3.878556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207514 0.7339495 0.6050058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926787720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000438 -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) = -0.734017977112E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-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=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425639 0.000140646 0.001535898 2 6 -0.000721985 -0.000211227 -0.000540274 3 6 -0.000076639 -0.000548113 -0.001605308 4 6 0.000553456 -0.000408460 -0.001782367 5 6 0.000187084 -0.000124031 -0.000453310 6 6 -0.000990571 0.000252764 0.001725431 7 1 -0.000059217 -0.000103377 -0.000161085 8 1 -0.000172710 0.000049920 0.000268507 9 1 -0.000073929 -0.000021715 -0.000071100 10 6 -0.000359963 -0.001211262 -0.001183558 11 6 0.000324606 -0.000191710 -0.001109801 12 1 0.000048055 -0.000007195 -0.000058606 13 1 -0.000105858 0.000045057 0.000310769 14 1 -0.000103057 0.000021674 -0.000066609 15 16 0.000396156 -0.001265892 0.000170426 16 8 0.002481828 0.000261649 0.001128332 17 8 0.000158559 0.003533905 0.002094781 18 1 0.000025384 -0.000033722 -0.000137744 19 1 -0.000085559 -0.000178913 -0.000064382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533905 RMS 0.000907995 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006383788 at pt 36 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 = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.18530 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824598 -1.113659 -0.360021 2 6 0 -1.601577 -1.555652 0.149932 3 6 0 -0.617315 -0.620762 0.494653 4 6 0 -0.878760 0.760709 0.366204 5 6 0 -2.122125 1.194181 -0.102309 6 6 0 -3.085534 0.255257 -0.484578 7 1 0 0.921347 -2.117438 0.875740 8 1 0 -3.577575 -1.839615 -0.665257 9 1 0 -1.407512 -2.620770 0.258593 10 6 0 0.760484 -1.026950 0.851085 11 6 0 0.274264 1.699581 0.591932 12 1 0 -2.331247 2.258904 -0.197765 13 1 0 -4.039946 0.591382 -0.886689 14 1 0 0.656960 1.672529 1.629165 15 16 0 1.804516 -0.278695 -0.479493 16 8 0 1.328464 1.348539 -0.316232 17 8 0 3.183268 -0.487217 -0.056208 18 1 0 0.054444 2.749929 0.315239 19 1 0 1.074251 -0.673871 1.850852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417749 1.400580 0.000000 4 C 2.797667 2.436137 1.411847 0.000000 5 C 2.426110 2.810013 2.432043 1.397626 0.000000 6 C 1.399118 2.425721 2.796141 2.418504 1.398522 7 H 4.070231 2.684687 2.180080 3.432746 4.602838 8 H 1.089567 2.156325 3.405016 3.887056 3.411622 9 H 2.159213 1.088092 2.163370 3.424260 3.898047 10 C 3.785117 2.520015 1.479988 2.473450 3.761890 11 C 4.292259 3.782947 2.487643 1.503961 2.545601 12 H 3.412316 3.899250 3.421911 2.161566 1.089256 13 H 2.159077 3.410276 3.884816 3.404630 2.157928 14 H 4.882720 4.208358 2.858335 2.187447 3.309099 15 S 4.705331 3.691648 2.632724 2.999255 4.210717 16 O 4.828278 4.151720 2.884742 2.383926 3.460658 17 O 6.048073 4.907014 3.842619 4.270342 5.565647 18 H 4.865406 4.616033 3.441658 2.197832 2.707795 19 H 4.503598 3.291006 2.168754 2.841910 4.185842 6 7 8 9 10 6 C 0.000000 7 H 4.851313 0.000000 8 H 2.159453 4.763629 0.000000 9 H 3.411684 2.461259 2.484527 0.000000 10 C 4.268478 1.102565 4.666742 2.755271 0.000000 11 C 3.812242 3.881868 5.379880 4.648110 2.781644 12 H 2.160049 5.557351 4.309263 4.987260 4.632032 13 H 1.088841 5.921004 2.484465 4.308050 5.355650 14 H 4.525797 3.873165 5.960774 4.957109 2.811283 15 S 4.919118 2.449004 5.606950 4.043169 1.849412 16 O 4.550493 3.687756 5.861346 4.855039 2.707061 17 O 6.327136 2.939802 6.921628 5.072121 2.642796 18 H 4.089323 4.975635 5.934380 5.566411 3.879489 19 H 4.860177 1.748745 5.415649 3.533391 1.105734 11 12 13 14 15 11 C 0.000000 12 H 2.779416 0.000000 13 H 4.693276 2.484934 0.000000 14 H 1.105911 3.551182 5.436849 0.000000 15 S 2.720882 4.860382 5.922886 3.093639 0.000000 16 O 1.435037 3.773100 5.451471 2.083376 1.703282 17 O 3.696550 6.162069 7.350367 3.726556 1.457261 18 H 1.108201 2.489137 4.782049 1.802836 3.587048 19 H 2.803236 4.939171 5.937171 2.393506 2.473855 16 17 18 19 16 O 0.000000 17 O 2.622577 0.000000 18 H 1.996441 4.517370 0.000000 19 H 2.975066 2.849504 3.888511 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298739 0.7325207 0.6033912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492742722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -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) = -0.738769244015E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=4.99D-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=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-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 -0.001345954 0.000170907 0.001420977 2 6 -0.000759930 -0.000148775 -0.000415072 3 6 -0.000123173 -0.000494405 -0.001430072 4 6 0.000349111 -0.000379659 -0.001502488 5 6 0.000054419 -0.000104454 -0.000381871 6 6 -0.000946639 0.000276156 0.001506505 7 1 -0.000048117 -0.000083355 -0.000162862 8 1 -0.000154034 0.000052204 0.000247329 9 1 -0.000079121 -0.000015943 -0.000056187 10 6 -0.000295775 -0.001010212 -0.001193475 11 6 0.000184576 -0.000240779 -0.000947251 12 1 0.000036108 -0.000006738 -0.000051436 13 1 -0.000090877 0.000044375 0.000268209 14 1 -0.000089078 0.000006870 -0.000061863 15 16 0.001161262 -0.000751899 0.000198082 16 8 0.001829882 0.000091831 0.000798951 17 8 0.000376972 0.002787304 0.001947102 18 1 0.000017018 -0.000033921 -0.000113576 19 1 -0.000076649 -0.000159506 -0.000071002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787304 RMS 0.000775908 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007335330 at pt 36 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.45414 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834812 -1.112198 -0.349521 2 6 0 -1.607216 -1.556822 0.147227 3 6 0 -0.618176 -0.624199 0.484184 4 6 0 -0.876495 0.757865 0.355573 5 6 0 -2.121914 1.193803 -0.104835 6 6 0 -3.092827 0.257189 -0.473718 7 1 0 0.917268 -2.125119 0.860664 8 1 0 -3.593514 -1.836454 -0.644446 9 1 0 -1.414620 -2.622397 0.254130 10 6 0 0.758338 -1.034149 0.841721 11 6 0 0.275122 1.697625 0.585172 12 1 0 -2.328325 2.258944 -0.201942 13 1 0 -4.050893 0.595677 -0.865028 14 1 0 0.649836 1.672781 1.625620 15 16 0 1.808463 -0.280239 -0.478983 16 8 0 1.337628 1.348743 -0.312637 17 8 0 3.186331 -0.473014 -0.044995 18 1 0 0.055399 2.747392 0.305572 19 1 0 1.068013 -0.687616 1.845273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417991 1.400545 0.000000 4 C 2.798088 2.436213 1.411868 0.000000 5 C 2.426053 2.809695 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796126 2.418786 1.398568 7 H 4.070462 2.684208 2.179928 3.432827 4.602614 8 H 1.089567 2.156460 3.405291 3.887508 3.411634 9 H 2.159176 1.088105 2.163341 3.424330 3.897756 10 C 3.786274 2.520189 1.480095 2.473931 3.762391 11 C 4.294234 3.785025 2.489788 1.504024 2.544745 12 H 3.412171 3.898973 3.421680 2.161451 1.089294 13 H 2.159037 3.410201 3.884845 3.404846 2.157918 14 H 4.878530 4.208356 2.861266 2.186270 3.302497 15 S 4.718996 3.699820 2.633359 2.997190 4.214339 16 O 4.844259 4.162438 2.890085 2.387045 3.469239 17 O 6.062627 4.918301 3.844107 4.264045 5.564110 18 H 4.866096 4.616884 3.442852 2.197531 2.706060 19 H 4.497714 3.285685 2.167906 2.844246 4.185486 6 7 8 9 10 6 C 0.000000 7 H 4.851477 0.000000 8 H 2.159439 4.764015 0.000000 9 H 3.411475 2.460258 2.484497 0.000000 10 C 4.269591 1.102648 4.668083 2.754912 0.000000 11 C 3.813028 3.886080 5.382194 4.650527 2.786019 12 H 2.159942 5.557249 4.309153 4.987018 4.632622 13 H 1.088847 5.921433 2.484575 4.307953 5.357054 14 H 4.518699 3.883390 5.956001 4.958983 2.820237 15 S 4.930670 2.447951 5.624103 4.051102 1.848081 16 O 4.565783 3.690671 5.879773 4.864776 2.710405 17 O 6.335995 2.949291 6.941513 5.087049 2.645050 18 H 4.088976 4.979187 5.935380 5.567605 3.883507 19 H 4.856230 1.748883 5.408176 3.526837 1.105939 11 12 13 14 15 11 C 0.000000 12 H 2.777151 0.000000 13 H 4.693802 2.484629 0.000000 14 H 1.106146 3.543023 5.427737 0.000000 15 S 2.719468 4.861813 5.937029 3.096136 0.000000 16 O 1.434119 3.778880 5.468858 2.082042 1.703801 17 O 3.685638 6.156270 7.361520 3.718763 1.457404 18 H 1.108361 2.485617 4.781403 1.802962 3.585430 19 H 2.811744 4.940488 5.932603 2.407196 2.473133 16 17 18 19 16 O 0.000000 17 O 2.609240 0.000000 18 H 1.995623 4.505180 0.000000 19 H 2.979266 2.847181 3.898121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397118 0.7305895 0.6014658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9866195659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.742891362126E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=5.32D-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=8.89D-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 -0.001236631 0.000180720 0.001308034 2 6 -0.000749145 -0.000098282 -0.000317079 3 6 -0.000144314 -0.000434060 -0.001288761 4 6 0.000199615 -0.000338591 -0.001267260 5 6 -0.000047700 -0.000085618 -0.000292870 6 6 -0.000883291 0.000277089 0.001322594 7 1 -0.000039683 -0.000066601 -0.000166270 8 1 -0.000134240 0.000052319 0.000226801 9 1 -0.000078521 -0.000011083 -0.000043441 10 6 -0.000238877 -0.000856031 -0.001202179 11 6 0.000084322 -0.000256374 -0.000813485 12 1 0.000024267 -0.000005891 -0.000039965 13 1 -0.000078430 0.000041756 0.000231197 14 1 -0.000074480 -0.000003459 -0.000056202 15 16 0.001652422 -0.000361769 0.000203707 16 8 0.001308175 -0.000004157 0.000493998 17 8 0.000494167 0.002148605 0.001871937 18 1 0.000010295 -0.000031281 -0.000093124 19 1 -0.000067952 -0.000147291 -0.000077634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148605 RMS 0.000684383 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008111790 at pt 36 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 = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.72300 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845329 -1.110518 -0.338665 2 6 0 -1.613335 -1.557782 0.144892 3 6 0 -0.619235 -0.627533 0.473518 4 6 0 -0.875008 0.755040 0.345458 5 6 0 -2.122438 1.193526 -0.106892 6 6 0 -3.100467 0.259323 -0.462894 7 1 0 0.913428 -2.132521 0.843380 8 1 0 -3.609612 -1.833087 -0.623124 9 1 0 -1.422358 -2.623817 0.250214 10 6 0 0.756352 -1.041091 0.831118 11 6 0 0.275426 1.695391 0.578560 12 1 0 -2.326185 2.259083 -0.205391 13 1 0 -4.061849 0.600125 -0.843913 14 1 0 0.643192 1.672163 1.621727 15 16 0 1.814176 -0.280890 -0.478433 16 8 0 1.344959 1.348496 -0.310421 17 8 0 3.190196 -0.460728 -0.032673 18 1 0 0.055908 2.744729 0.296665 19 1 0 1.061924 -0.701966 1.838684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418348 1.400569 0.000000 4 C 2.798302 2.436083 1.411852 0.000000 5 C 2.425883 2.809320 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796406 2.419056 1.398576 7 H 4.070623 2.683792 2.179643 3.432847 4.602400 8 H 1.089565 2.156563 3.405633 3.887751 3.411535 9 H 2.159097 1.088115 2.163336 3.424228 3.897402 10 C 3.787521 2.520574 1.480253 2.474528 3.763085 11 C 4.295758 3.786638 2.491471 1.504027 2.543907 12 H 3.411962 3.898630 3.421570 2.161364 1.089324 13 H 2.159050 3.410208 3.885146 3.405078 2.157925 14 H 4.874036 4.207791 2.863688 2.185157 3.296350 15 S 4.734850 3.710367 2.635880 2.997276 4.220056 16 O 4.858607 4.171962 2.894358 2.389691 3.476820 17 O 6.078110 4.930412 3.846533 4.259925 5.564723 18 H 4.866595 4.617468 3.443726 2.197237 2.704493 19 H 4.491591 3.279994 2.166914 2.846805 4.185489 6 7 8 9 10 6 C 0.000000 7 H 4.851661 0.000000 8 H 2.159417 4.764261 0.000000 9 H 3.411314 2.459495 2.484362 0.000000 10 C 4.270901 1.102743 4.669445 2.754859 0.000000 11 C 3.813603 3.889742 5.384025 4.652509 2.789877 12 H 2.159829 5.557085 4.309007 4.986701 4.633307 13 H 1.088842 5.921798 2.484711 4.307880 5.358580 14 H 4.511844 3.892875 5.950838 4.960140 2.828359 15 S 4.944268 2.446850 5.643379 4.061451 1.847112 16 O 4.579449 3.692555 5.896442 4.873564 2.712876 17 O 6.346337 2.957370 6.961996 5.102415 2.646989 18 H 4.088628 4.982149 5.936198 5.568547 3.886991 19 H 4.852508 1.749048 5.400295 3.519717 1.106151 11 12 13 14 15 11 C 0.000000 12 H 2.775014 0.000000 13 H 4.694144 2.484428 0.000000 14 H 1.106341 3.535538 5.419045 0.000000 15 S 2.718580 4.865039 5.952935 3.097789 0.000000 16 O 1.433360 3.783846 5.484364 2.080969 1.703906 17 O 3.676729 6.152858 7.373986 3.711266 1.457557 18 H 1.108496 2.482394 4.780812 1.803078 3.584224 19 H 2.820251 4.942199 5.928306 2.420516 2.472291 16 17 18 19 16 O 0.000000 17 O 2.599103 0.000000 18 H 1.994911 4.495239 0.000000 19 H 2.983816 2.844243 3.907634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498876 0.7283092 0.5993278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9097170300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.746542372786E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113509 0.000176823 0.001194180 2 6 -0.000706167 -0.000060804 -0.000249278 3 6 -0.000150562 -0.000374708 -0.001166143 4 6 0.000097772 -0.000293987 -0.001070506 5 6 -0.000117356 -0.000068833 -0.000199727 6 6 -0.000811589 0.000263718 0.001177145 7 1 -0.000033489 -0.000052280 -0.000168417 8 1 -0.000115384 0.000050344 0.000205829 9 1 -0.000073894 -0.000007355 -0.000034535 10 6 -0.000192204 -0.000737873 -0.001198797 11 6 0.000022809 -0.000252379 -0.000709814 12 1 0.000014261 -0.000004707 -0.000027411 13 1 -0.000068505 0.000038139 0.000201288 14 1 -0.000059817 -0.000010119 -0.000050612 15 16 0.001920030 -0.000085228 0.000186971 16 8 0.000916728 -0.000055966 0.000226284 17 8 0.000524789 0.001641415 0.001843833 18 1 0.000005594 -0.000027466 -0.000076850 19 1 -0.000059508 -0.000138735 -0.000083439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920030 RMS 0.000620778 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008700573 at pt 36 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 6.99194 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855781 -1.108723 -0.327742 2 6 0 -1.619614 -1.558553 0.142816 3 6 0 -0.620407 -0.630670 0.462821 4 6 0 -0.874141 0.752342 0.335993 5 6 0 -2.123584 1.193347 -0.108301 6 6 0 -3.108211 0.261550 -0.452135 7 1 0 0.909815 -2.139626 0.824166 8 1 0 -3.625359 -1.829652 -0.601878 9 1 0 -1.430266 -2.625032 0.246664 10 6 0 0.754536 -1.047767 0.819482 11 6 0 0.275369 1.693021 0.572090 12 1 0 -2.324861 2.259305 -0.207793 13 1 0 -4.072611 0.604565 -0.823383 14 1 0 0.637353 1.670848 1.617468 15 16 0 1.821189 -0.280792 -0.477919 16 8 0 1.350605 1.347943 -0.309711 17 8 0 3.194419 -0.450309 -0.019146 18 1 0 0.056095 2.742076 0.288522 19 1 0 1.056170 -0.716870 1.831200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418764 1.400637 0.000000 4 C 2.798393 2.435833 1.411803 0.000000 5 C 2.425653 2.808914 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796850 2.419316 1.398556 7 H 4.070549 2.683262 2.179242 3.432825 4.602142 8 H 1.089559 2.156635 3.406006 3.887865 3.411373 9 H 2.158987 1.088124 2.163348 3.424019 3.897012 10 C 3.788697 2.520985 1.480421 2.475226 3.763901 11 C 4.296925 3.787871 2.492769 1.503992 2.543144 12 H 3.411726 3.898248 3.421527 2.161303 1.089347 13 H 2.159095 3.410251 3.885594 3.405320 2.157943 14 H 4.869481 4.206843 2.865686 2.184135 3.290753 15 S 4.752059 3.722514 2.639847 2.999103 4.227402 16 O 4.871264 4.180274 2.897689 2.391896 3.483454 17 O 6.093740 4.942606 3.849379 4.257426 5.566930 18 H 4.866976 4.617861 3.444337 2.196961 2.703152 19 H 4.485303 3.273972 2.165826 2.849619 4.185861 6 7 8 9 10 6 C 0.000000 7 H 4.851713 0.000000 8 H 2.159396 4.764188 0.000000 9 H 3.411183 2.458680 2.484166 0.000000 10 C 4.272252 1.102855 4.670662 2.754858 0.000000 11 C 3.814021 3.892974 5.385453 4.654103 2.793336 12 H 2.159714 5.556858 4.308847 4.986339 4.634081 13 H 1.088831 5.921957 2.484856 4.307816 5.360090 14 H 4.505400 3.901702 5.945562 4.960720 2.835734 15 S 4.959211 2.445668 5.663851 4.073382 1.846414 16 O 4.591467 3.693658 5.911233 4.881324 2.714738 17 O 6.357466 2.963846 6.982230 5.117401 2.648260 18 H 4.088327 4.984654 5.936886 5.569279 3.890071 19 H 4.849020 1.749221 5.392112 3.512009 1.106369 11 12 13 14 15 11 C 0.000000 12 H 2.773102 0.000000 13 H 4.694360 2.484300 0.000000 14 H 1.106498 3.528820 5.410959 0.000000 15 S 2.718090 4.869783 5.969931 3.098549 0.000000 16 O 1.432754 3.788142 5.497976 2.080148 1.703678 17 O 3.669371 6.151427 7.387103 3.703566 1.457728 18 H 1.108607 2.479586 4.780325 1.803188 3.583395 19 H 2.828884 4.944339 5.924306 2.433575 2.471325 16 17 18 19 16 O 0.000000 17 O 2.591870 0.000000 18 H 1.994304 4.487211 0.000000 19 H 2.988920 2.840237 3.917182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600860 0.7258402 0.5970851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8247237731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 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) = -0.749838541537E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-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=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988811 0.000166412 0.001081128 2 6 -0.000646031 -0.000034792 -0.000208733 3 6 -0.000147347 -0.000321086 -0.001057199 4 6 0.000033103 -0.000251833 -0.000907050 5 6 -0.000158914 -0.000053992 -0.000110484 6 6 -0.000738275 0.000244623 0.001065326 7 1 -0.000028996 -0.000040165 -0.000167904 8 1 -0.000098701 0.000046865 0.000184714 9 1 -0.000067154 -0.000004708 -0.000029478 10 6 -0.000155245 -0.000646916 -0.001179045 11 6 -0.000008249 -0.000238353 -0.000632445 12 1 0.000006658 -0.000003358 -0.000015301 13 1 -0.000060324 0.000034306 0.000178186 14 1 -0.000045930 -0.000013965 -0.000045915 15 16 0.002027018 0.000093518 0.000160307 16 8 0.000632806 -0.000085744 0.000000715 17 8 0.000493403 0.001264462 0.001835250 18 1 0.000002700 -0.000023590 -0.000064447 19 1 -0.000051713 -0.000131682 -0.000087625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027018 RMS 0.000573589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009187049 at pt 36 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26098 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865907 -1.106881 -0.316991 2 6 0 -1.625811 -1.559164 0.140849 3 6 0 -0.621621 -0.633578 0.452221 4 6 0 -0.873717 0.749824 0.327233 5 6 0 -2.125202 1.193264 -0.108958 6 6 0 -3.115879 0.263809 -0.441415 7 1 0 0.906402 -2.146435 0.803444 8 1 0 -3.640415 -1.826228 -0.581184 9 1 0 -1.438002 -2.626067 0.243211 10 6 0 0.752880 -1.054197 0.807069 11 6 0 0.275139 1.690611 0.565719 12 1 0 -2.324276 2.259605 -0.208972 13 1 0 -4.083057 0.608922 -0.803332 14 1 0 0.632533 1.669027 1.612820 15 16 0 1.829056 -0.280137 -0.477478 16 8 0 1.354806 1.347157 -0.310520 17 8 0 3.198627 -0.441456 -0.004427 18 1 0 0.056095 2.739506 0.281030 19 1 0 1.050846 -0.732209 1.822984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419199 1.400735 0.000000 4 C 2.798428 2.435531 1.411728 0.000000 5 C 2.425405 2.808497 2.431671 1.397539 0.000000 6 C 1.398841 2.425399 2.797357 2.419570 1.398519 7 H 4.070180 2.682540 2.178749 3.432771 4.601813 8 H 1.089550 2.156684 3.406384 3.887915 3.411187 9 H 2.158858 1.088133 2.163371 3.423758 3.896608 10 C 3.789711 2.521311 1.480571 2.475995 3.764776 11 C 4.297827 3.788821 2.493776 1.503937 2.542475 12 H 3.411489 3.897848 3.421507 2.161266 1.089365 13 H 2.159158 3.410298 3.886098 3.405568 2.157964 14 H 4.865071 4.205714 2.867383 2.183221 3.285722 15 S 4.769900 3.735551 2.644822 3.002226 4.235902 16 O 4.882291 4.187423 2.900232 2.393710 3.489235 17 O 6.108933 4.954349 3.852238 4.255953 5.570133 18 H 4.867281 4.618119 3.444750 2.196707 2.702038 19 H 4.478932 3.267710 2.164687 2.852655 4.186541 6 7 8 9 10 6 C 0.000000 7 H 4.851565 0.000000 8 H 2.159381 4.763746 0.000000 9 H 3.411065 2.457669 2.483948 0.000000 10 C 4.273540 1.102981 4.671651 2.754755 0.000000 11 C 3.814326 3.895886 5.386567 4.655382 2.796508 12 H 2.159599 5.556568 4.308688 4.985954 4.634922 13 H 1.088817 5.921860 2.485002 4.307752 5.361497 14 H 4.499456 3.909967 5.940416 4.960925 2.842475 15 S 4.974892 2.444406 5.684740 4.086129 1.845910 16 O 4.601934 3.694207 5.924176 4.888036 2.716214 17 O 6.368778 2.968822 7.001624 5.131488 2.648708 18 H 4.088083 4.986818 5.937468 5.569841 3.892866 19 H 4.845735 1.749389 5.383757 3.503819 1.106591 11 12 13 14 15 11 C 0.000000 12 H 2.771436 0.000000 13 H 4.694489 2.484216 0.000000 14 H 1.106624 3.522843 5.403554 0.000000 15 S 2.717861 4.875710 5.987461 3.098427 0.000000 16 O 1.432284 3.791901 5.509828 2.079547 1.703195 17 O 3.662999 6.151424 7.400302 3.695195 1.457918 18 H 1.108697 2.477211 4.779939 1.803294 3.582871 19 H 2.837692 4.946842 5.920569 2.446444 2.470244 16 17 18 19 16 O 0.000000 17 O 2.586988 0.000000 18 H 1.993795 4.480570 0.000000 19 H 2.994661 2.834948 3.926826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701008 0.7233144 0.5948287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7372928842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752857632831E-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=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870356 0.000154578 0.000971652 2 6 -0.000580042 -0.000017321 -0.000189505 3 6 -0.000138313 -0.000275073 -0.000960185 4 6 -0.000005544 -0.000214889 -0.000771224 5 6 -0.000179360 -0.000040641 -0.000029176 6 6 -0.000667309 0.000225518 0.000979068 7 1 -0.000025723 -0.000030187 -0.000164590 8 1 -0.000084490 0.000042669 0.000164185 9 1 -0.000059772 -0.000002908 -0.000027513 10 6 -0.000126369 -0.000576108 -0.001143572 11 6 -0.000018823 -0.000220408 -0.000575282 12 1 0.000001320 -0.000002026 -0.000004251 13 1 -0.000053191 0.000030747 0.000160598 14 1 -0.000033402 -0.000015814 -0.000042421 15 16 0.002031143 0.000194808 0.000135767 16 8 0.000427832 -0.000107048 -0.000184371 17 8 0.000426123 0.000999420 0.001825922 18 1 0.000001194 -0.000020200 -0.000055233 19 1 -0.000044916 -0.000125117 -0.000089870 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031143 RMS 0.000535356 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009667097 at pt 36 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.53009 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875560 -1.105022 -0.306584 2 6 0 -1.631773 -1.559647 0.138841 3 6 0 -0.622830 -0.636261 0.441796 4 6 0 -0.873588 0.747500 0.319181 5 6 0 -2.127149 1.193277 -0.108814 6 6 0 -3.123354 0.266079 -0.430686 7 1 0 0.903148 -2.152970 0.781647 8 1 0 -3.654607 -1.822843 -0.561367 9 1 0 -1.445359 -2.626957 0.239587 10 6 0 0.751363 -1.060416 0.794131 11 6 0 0.274884 1.688216 0.559388 12 1 0 -2.324299 2.259987 -0.208847 13 1 0 -4.093126 0.613189 -0.783600 14 1 0 0.628834 1.666870 1.607767 15 16 0 1.837430 -0.279124 -0.477112 16 8 0 1.357799 1.346154 -0.312791 17 8 0 3.202562 -0.433765 0.011386 18 1 0 0.056025 2.737044 0.274032 19 1 0 1.045962 -0.747860 1.814211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419628 1.400853 0.000000 4 C 2.798447 2.435219 1.411633 0.000000 5 C 2.425162 2.808081 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797867 2.419816 1.398471 7 H 4.069530 2.681615 2.178190 3.432694 4.601412 8 H 1.089539 2.156715 3.406756 3.887942 3.410999 9 H 2.158718 1.088141 2.163403 3.423480 3.896204 10 C 3.790532 2.521502 1.480694 2.476813 3.765671 11 C 4.298532 3.789566 2.494576 1.503873 2.541893 12 H 3.411265 3.897446 3.421489 2.161248 1.089378 13 H 2.159227 3.410332 3.886601 3.405816 2.157985 14 H 4.860956 4.204580 2.868895 2.182422 3.281217 15 S 4.787845 3.748934 2.650438 3.006270 4.245174 16 O 4.891793 4.193471 2.902114 2.395176 3.494259 17 O 6.123336 4.965344 3.854851 4.255011 5.573826 18 H 4.867523 4.618278 3.445022 2.196476 2.701118 19 H 4.472547 3.261308 2.163526 2.855852 4.187443 6 7 8 9 10 6 C 0.000000 7 H 4.851213 0.000000 8 H 2.159376 4.762961 0.000000 9 H 3.410951 2.456416 2.483728 0.000000 10 C 4.274716 1.103117 4.672391 2.754479 0.000000 11 C 3.814543 3.898567 5.387441 4.656418 2.799485 12 H 2.159484 5.556229 4.308537 4.985564 4.635811 13 H 1.088802 5.921518 2.485143 4.307682 5.362766 14 H 4.494042 3.917767 5.935579 4.960961 2.848703 15 S 4.990870 2.443083 5.705492 4.099107 1.845540 16 O 4.610986 3.694371 5.935365 4.893714 2.717467 17 O 6.379844 2.972586 7.019853 5.144447 2.648349 18 H 4.087878 4.988740 5.937950 5.570264 3.895472 19 H 4.842606 1.749548 5.375343 3.495301 1.106817 11 12 13 14 15 11 C 0.000000 12 H 2.769992 0.000000 13 H 4.694551 2.484156 0.000000 14 H 1.106723 3.517509 5.396830 0.000000 15 S 2.717777 4.882524 6.005135 3.097470 0.000000 16 O 1.431925 3.795226 5.520098 2.079133 1.702521 17 O 3.657104 6.152316 7.413175 3.685807 1.458125 18 H 1.108768 2.475217 4.779623 1.803395 3.582581 19 H 2.846684 4.949603 5.917035 2.459173 2.469068 16 17 18 19 16 O 0.000000 17 O 2.583864 0.000000 18 H 1.993377 4.474785 0.000000 19 H 3.001046 2.828383 3.936582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798236 0.7208223 0.5926228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6516563183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.755650177835E-01 A.U. after 12 cycles NFock= 11 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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-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 -0.000762166 0.000143962 0.000867928 2 6 -0.000515323 -0.000005576 -0.000185080 3 6 -0.000126243 -0.000236582 -0.000873846 4 6 -0.000027378 -0.000183724 -0.000657534 5 6 -0.000185465 -0.000028479 0.000042663 6 6 -0.000600900 0.000208996 0.000910654 7 1 -0.000023295 -0.000022162 -0.000158993 8 1 -0.000072556 0.000038380 0.000144835 9 1 -0.000052648 -0.000001665 -0.000027690 10 6 -0.000103830 -0.000519974 -0.001095706 11 6 -0.000017235 -0.000202113 -0.000532318 12 1 -0.000002177 -0.000000829 0.000005543 13 1 -0.000046729 0.000027661 0.000147042 14 1 -0.000022465 -0.000016358 -0.000040038 15 16 0.001975576 0.000239555 0.000119757 16 8 0.000277662 -0.000126636 -0.000333828 17 8 0.000343765 0.000821675 0.001805374 18 1 0.000000647 -0.000017446 -0.000048447 19 1 -0.000039240 -0.000118684 -0.000090318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975576 RMS 0.000502229 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010200167 at pt 71 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.79925 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884668 -1.103150 -0.296633 2 6 0 -1.637420 -1.560024 0.136668 3 6 0 -0.624000 -0.638741 0.431589 4 6 0 -0.873643 0.745359 0.311814 5 6 0 -2.129311 1.193391 -0.107858 6 6 0 -3.130570 0.268367 -0.419911 7 1 0 0.900012 -2.159260 0.759158 8 1 0 -3.667870 -1.819495 -0.542629 9 1 0 -1.452241 -2.627729 0.235570 10 6 0 0.749964 -1.066467 0.780881 11 6 0 0.274704 1.685860 0.553048 12 1 0 -2.324798 2.260464 -0.207397 13 1 0 -4.102790 0.617392 -0.764047 14 1 0 0.626286 1.664509 1.602303 15 16 0 1.846067 -0.277927 -0.476793 16 8 0 1.359781 1.344918 -0.316438 17 8 0 3.206077 -0.426836 0.028149 18 1 0 0.055973 2.734688 0.267377 19 1 0 1.041479 -0.763714 1.805044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420042 1.400985 0.000000 4 C 2.798467 2.434917 1.411524 0.000000 5 C 2.424934 2.807675 2.431804 1.397698 0.000000 6 C 1.398830 2.425343 2.798355 2.420055 1.398416 7 H 4.068644 2.680511 2.177588 3.432605 4.600954 8 H 1.089527 2.156733 3.407114 3.887963 3.410817 9 H 2.158571 1.088149 2.163441 3.423202 3.895809 10 C 3.791165 2.521549 1.480787 2.477667 3.766568 11 C 4.299089 3.790165 2.495234 1.503807 2.541379 12 H 3.411058 3.897049 3.421462 2.161244 1.089388 13 H 2.159296 3.410348 3.887080 3.406060 2.158003 14 H 4.857232 4.203577 2.870322 2.181739 3.277181 15 S 4.805550 3.762285 2.656422 3.010953 4.254941 16 O 4.899875 4.198476 2.903418 2.396320 3.498603 17 O 6.136779 4.975475 3.857092 4.254247 5.577633 18 H 4.867697 4.618355 3.445193 2.196267 2.700344 19 H 4.466195 3.254856 2.162364 2.859148 4.188480 6 7 8 9 10 6 C 0.000000 7 H 4.850687 0.000000 8 H 2.159379 4.761894 0.000000 9 H 3.410838 2.454934 2.483516 0.000000 10 C 4.275771 1.103260 4.672899 2.754017 0.000000 11 C 3.814686 3.901082 5.388127 4.657272 2.802335 12 H 2.159370 5.555860 4.308397 4.985178 4.636736 13 H 1.088788 5.920977 2.485276 4.307604 5.363897 14 H 4.489157 3.925179 5.931172 4.961002 2.854516 15 S 5.006854 2.441723 5.725756 4.111918 1.845260 16 O 4.618757 3.694260 5.944909 4.898378 2.718596 17 O 6.390396 2.975500 7.036792 5.156247 2.647305 18 H 4.087684 4.990488 5.938324 5.570568 3.897959 19 H 4.839588 1.749697 5.366956 3.486609 1.107047 11 12 13 14 15 11 C 0.000000 12 H 2.768728 0.000000 13 H 4.694551 2.484109 0.000000 14 H 1.106798 3.512702 5.390754 0.000000 15 S 2.717760 4.890002 6.022708 3.095734 0.000000 16 O 1.431656 3.798188 5.528953 2.078875 1.701709 17 O 3.651295 6.153669 7.425464 3.675188 1.458344 18 H 1.108824 2.473533 4.779339 1.803488 3.582468 19 H 2.855845 4.952514 5.913644 2.471792 2.467820 16 17 18 19 16 O 0.000000 17 O 2.581988 0.000000 18 H 1.993042 4.469409 0.000000 19 H 3.008045 2.820697 3.946449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892098 0.7184180 0.5905075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5705478959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000437 -0.000209 -0.000108 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) = -0.758250231769E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665693 0.000135409 0.000771343 2 6 -0.000455651 0.000002524 -0.000189756 3 6 -0.000113049 -0.000204596 -0.000796913 4 6 -0.000038858 -0.000157922 -0.000561441 5 6 -0.000182526 -0.000017391 0.000104787 6 6 -0.000540025 0.000195593 0.000854187 7 1 -0.000021434 -0.000015802 -0.000151828 8 1 -0.000062573 0.000034355 0.000126992 9 1 -0.000046216 -0.000000740 -0.000029154 10 6 -0.000086096 -0.000474465 -0.001039604 11 6 -0.000009191 -0.000185259 -0.000498832 12 1 -0.000004281 0.000000164 0.000014056 13 1 -0.000040802 0.000025053 0.000136269 14 1 -0.000013116 -0.000016120 -0.000038515 15 16 0.001888683 0.000246256 0.000113508 16 8 0.000165149 -0.000146940 -0.000453031 17 8 0.000259590 0.000707488 0.001770668 18 1 0.000000720 -0.000015293 -0.000043405 19 1 -0.000034628 -0.000112315 -0.000089330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888683 RMS 0.000472488 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010800991 at pt 71 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06845 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893213 -1.101259 -0.287209 2 6 0 -1.642718 -1.560310 0.134241 3 6 0 -0.625112 -0.641047 0.421620 4 6 0 -0.873803 0.743383 0.305103 5 6 0 -2.131597 1.193609 -0.106102 6 6 0 -3.137491 0.270686 -0.409066 7 1 0 0.896959 -2.165333 0.736282 8 1 0 -3.680207 -1.816169 -0.525083 9 1 0 -1.458619 -2.628406 0.231001 10 6 0 0.748663 -1.072383 0.767491 11 6 0 0.274663 1.683549 0.546666 12 1 0 -2.325653 2.261044 -0.204635 13 1 0 -4.112041 0.621567 -0.744572 14 1 0 0.624875 1.662040 1.596434 15 16 0 1.854806 -0.276680 -0.476487 16 8 0 1.360900 1.343415 -0.321364 17 8 0 3.209101 -0.420328 0.045698 18 1 0 0.055999 2.732422 0.260944 19 1 0 1.037339 -0.779682 1.795623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420437 1.401126 0.000000 4 C 2.798492 2.434630 1.411407 0.000000 5 C 2.424722 2.807283 2.431861 1.397798 0.000000 6 C 1.398841 2.425299 2.798811 2.420282 1.398355 7 H 4.067577 2.679266 2.176961 3.432512 4.600462 8 H 1.089514 2.156742 3.407457 3.887984 3.410645 9 H 2.158420 1.088156 2.163485 3.422932 3.895425 10 C 3.791633 2.521464 1.480857 2.478549 3.767464 11 C 4.299528 3.790655 2.495792 1.503741 2.540912 12 H 3.410869 3.896663 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887528 3.406295 2.158016 14 H 4.853954 4.202799 2.871735 2.181170 3.273560 15 S 4.822804 3.775363 2.662584 3.016076 4.265014 16 O 4.906635 4.202489 2.904196 2.397164 3.502330 17 O 6.149206 4.984732 3.858915 4.253425 5.581299 18 H 4.867796 4.618359 3.445290 2.196078 2.699675 19 H 4.459914 3.248426 2.161214 2.862489 4.189582 6 7 8 9 10 6 C 0.000000 7 H 4.850031 0.000000 8 H 2.159389 4.760610 0.000000 9 H 3.410723 2.453262 2.483313 0.000000 10 C 4.276718 1.103406 4.673206 2.753384 0.000000 11 C 3.814761 3.903473 5.388661 4.657990 2.805103 12 H 2.159259 5.555480 4.308267 4.984802 4.637692 13 H 1.088774 5.920289 2.485400 4.307518 5.364909 14 H 4.484785 3.932260 5.927268 4.961178 2.859990 15 S 5.022667 2.440346 5.745325 4.124311 1.845041 16 O 4.625361 3.693937 5.952918 4.902057 2.719655 17 O 6.400278 2.977910 7.052428 5.166968 2.645736 18 H 4.087474 4.992110 5.938582 5.570767 3.900374 19 H 4.836645 1.749839 5.358659 3.477877 1.107277 11 12 13 14 15 11 C 0.000000 12 H 2.767597 0.000000 13 H 4.694494 2.484069 0.000000 14 H 1.106853 3.508315 5.385282 0.000000 15 S 2.717756 4.897978 6.040032 3.093278 0.000000 16 O 1.431460 3.800834 5.536538 2.078750 1.700799 17 O 3.645298 6.155155 7.437016 3.663232 1.458571 18 H 1.108867 2.472090 4.779052 1.803572 3.582486 19 H 2.865149 4.955478 5.910347 2.484313 2.466526 16 17 18 19 16 O 0.000000 17 O 2.580964 0.000000 18 H 1.992784 4.464104 0.000000 19 H 3.015604 2.812104 3.956406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982480 0.7161297 0.5885052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4955331296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 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) = -0.760682521931E-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=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580953 0.000128939 0.000682611 2 6 -0.000402425 0.000008304 -0.000199055 3 6 -0.000099977 -0.000178016 -0.000728211 4 6 -0.000044083 -0.000136629 -0.000479566 5 6 -0.000174084 -0.000007426 0.000157534 6 6 -0.000484927 0.000184731 0.000805608 7 1 -0.000019954 -0.000010799 -0.000143773 8 1 -0.000054234 0.000030736 0.000110793 9 1 -0.000040635 0.000000040 -0.000031221 10 6 -0.000071918 -0.000436688 -0.000979193 11 6 0.000001778 -0.000170493 -0.000471565 12 1 -0.000005383 0.000000931 0.000021342 13 1 -0.000035359 0.000022841 0.000127368 14 1 -0.000005244 -0.000015458 -0.000037610 15 16 0.001787490 0.000229571 0.000115253 16 8 0.000079200 -0.000168068 -0.000546558 17 8 0.000180462 0.000637192 0.001723132 18 1 0.000001157 -0.000013642 -0.000039590 19 1 -0.000030910 -0.000106066 -0.000087300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787490 RMS 0.000445400 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011450937 at pt 71 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.33766 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901200 -1.099340 -0.278351 2 6 0 -1.647664 -1.560516 0.131508 3 6 0 -0.626155 -0.643203 0.411900 4 6 0 -0.874016 0.741552 0.299013 5 6 0 -2.133942 1.193932 -0.103575 6 6 0 -3.144102 0.273051 -0.398144 7 1 0 0.893961 -2.171211 0.713256 8 1 0 -3.691652 -1.812849 -0.508787 9 1 0 -1.464507 -2.629003 0.225787 10 6 0 0.747445 -1.078193 0.754094 11 6 0 0.274797 1.681282 0.540220 12 1 0 -2.326764 2.261735 -0.200604 13 1 0 -4.120879 0.625746 -0.725120 14 1 0 0.624555 1.659529 1.590174 15 16 0 1.863539 -0.275482 -0.476161 16 8 0 1.361276 1.341616 -0.327463 17 8 0 3.211607 -0.413979 0.063875 18 1 0 0.056148 2.730229 0.254640 19 1 0 1.033482 -0.795695 1.786059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420813 1.401272 0.000000 4 C 2.798519 2.434359 1.411285 0.000000 5 C 2.424526 2.806905 2.431913 1.397905 0.000000 6 C 1.398859 2.425247 2.799241 2.420498 1.398291 7 H 4.066379 2.677917 2.176322 3.432424 4.599957 8 H 1.089501 2.156742 3.407787 3.888005 3.410483 9 H 2.158266 1.088164 2.163533 3.422672 3.895056 10 C 3.791965 2.521269 1.480909 2.479457 3.768361 11 C 4.299868 3.791062 2.496279 1.503676 2.540473 12 H 3.410695 3.896289 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887948 3.406520 2.158025 14 H 4.851154 4.202306 2.873183 2.180710 3.270302 15 S 4.839484 3.788023 2.668791 3.021500 4.275261 16 O 4.912166 4.205561 2.904487 2.397723 3.505493 17 O 6.160621 4.993158 3.860321 4.252394 5.584650 18 H 4.867810 4.618292 3.445331 2.195907 2.699077 19 H 4.453730 3.242073 2.160084 2.865831 4.190694 6 7 8 9 10 6 C 0.000000 7 H 4.849286 0.000000 8 H 2.159405 4.759166 0.000000 9 H 3.410608 2.451442 2.483119 0.000000 10 C 4.277575 1.103550 4.673347 2.752608 0.000000 11 C 3.814775 3.905766 5.389071 4.658605 2.807818 12 H 2.159150 5.555108 4.308147 4.984437 4.638677 13 H 1.088761 5.919503 2.485515 4.307427 5.365824 14 H 4.480905 3.939053 5.923909 4.961576 2.865180 15 S 5.038198 2.438972 5.764088 4.136143 1.844867 16 O 4.630902 3.693432 5.959498 4.904788 2.720667 17 O 6.409407 2.980108 7.066807 5.176735 2.643799 18 H 4.087230 4.993633 5.938719 5.570869 3.902746 19 H 4.833753 1.749977 5.350497 3.469210 1.107509 11 12 13 14 15 11 C 0.000000 12 H 2.766562 0.000000 13 H 4.694380 2.484033 0.000000 14 H 1.106891 3.504258 5.380375 0.000000 15 S 2.717730 4.906326 6.057017 3.090160 0.000000 16 O 1.431322 3.803202 5.542979 2.078739 1.699820 17 O 3.638939 6.156537 7.447744 3.649912 1.458803 18 H 1.108897 2.470830 4.778737 1.803645 3.582601 19 H 2.874566 4.958423 5.907110 2.496741 2.465209 16 17 18 19 16 O 0.000000 17 O 2.580501 0.000000 18 H 1.992598 4.458627 0.000000 19 H 3.023660 2.802829 3.966430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069410 0.7139701 0.5866274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273899222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000371 -0.000201 -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) = -0.762966362996E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-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=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507194 0.000124084 0.000602133 2 6 -0.000355889 0.000012556 -0.000209843 3 6 -0.000087642 -0.000155780 -0.000666721 4 6 -0.000045476 -0.000119077 -0.000409506 5 6 -0.000162490 0.000001302 0.000201405 6 6 -0.000435318 0.000175635 0.000762352 7 1 -0.000018720 -0.000006865 -0.000135367 8 1 -0.000047256 0.000027564 0.000096275 9 1 -0.000035890 0.000000762 -0.000033419 10 6 -0.000060380 -0.000404667 -0.000917648 11 6 0.000013639 -0.000157837 -0.000448422 12 1 -0.000005768 0.000001450 0.000027454 13 1 -0.000030397 0.000020924 0.000119727 14 1 0.000001278 -0.000014585 -0.000037133 15 16 0.001681758 0.000200401 0.000122359 16 8 0.000012816 -0.000189118 -0.000618080 17 8 0.000109039 0.000595650 0.001665655 18 1 0.000001791 -0.000012390 -0.000036632 19 1 -0.000027903 -0.000100011 -0.000084589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681758 RMS 0.000420610 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012130899 at pt 71 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60689 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908653 -1.097384 -0.270073 2 6 0 -1.652269 -1.560649 0.128442 3 6 0 -0.627124 -0.645231 0.402436 4 6 0 -0.874246 0.739847 0.293507 5 6 0 -2.136295 1.194357 -0.100319 6 6 0 -3.150394 0.275469 -0.387153 7 1 0 0.891001 -2.176915 0.690252 8 1 0 -3.702257 -1.809525 -0.493750 9 1 0 -1.469936 -2.629531 0.219889 10 6 0 0.746300 -1.083916 0.740783 11 6 0 0.275124 1.679052 0.533701 12 1 0 -2.328047 2.262535 -0.195369 13 1 0 -4.129304 0.629950 -0.705667 14 1 0 0.625262 1.657024 1.583546 15 16 0 1.872197 -0.274396 -0.475787 16 8 0 1.361008 1.339501 -0.334622 17 8 0 3.213587 -0.407598 0.082533 18 1 0 0.056444 2.728089 0.248396 19 1 0 1.029860 -0.811698 1.776437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421174 1.401422 0.000000 4 C 2.798545 2.434101 1.411161 0.000000 5 C 2.424342 2.806541 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799648 2.420701 1.398222 7 H 4.065092 2.676497 2.175682 3.432346 4.599456 8 H 1.089488 2.156736 3.408104 3.888022 3.410327 9 H 2.158110 1.088171 2.163585 3.422422 3.894700 10 C 3.792188 2.520985 1.480951 2.480390 3.769262 11 C 4.300126 3.791403 2.496713 1.503613 2.540050 12 H 3.410534 3.895929 3.421347 2.161276 1.089406 13 H 2.159494 3.410302 3.888347 3.406733 2.158028 14 H 4.848837 4.202130 2.874695 2.180353 3.267363 15 S 4.855528 3.800184 2.674958 3.027119 4.285583 16 O 4.916562 4.207747 2.904322 2.398019 3.508147 17 O 6.171058 5.000819 3.861330 4.251061 5.587570 18 H 4.867736 4.618155 3.445327 2.195751 2.698525 19 H 4.447662 3.235835 2.158978 2.869144 4.191779 6 7 8 9 10 6 C 0.000000 7 H 4.848490 0.000000 8 H 2.159425 4.757610 0.000000 9 H 3.410493 2.449515 2.482931 0.000000 10 C 4.278363 1.103692 4.673354 2.751719 0.000000 11 C 3.814734 3.907977 5.389377 4.659141 2.810495 12 H 2.159043 5.554755 4.308034 4.984084 4.639690 13 H 1.088748 5.918660 2.485622 4.307331 5.366663 14 H 4.477491 3.945590 5.921110 4.962254 2.870131 15 S 5.053378 2.437616 5.781996 4.147346 1.844726 16 O 4.635480 3.692757 5.964758 4.906622 2.721638 17 O 6.417744 2.982317 7.080000 5.185677 2.641630 18 H 4.086939 4.995075 5.938733 5.570882 3.905090 19 H 4.830898 1.750113 5.342503 3.460684 1.107740 11 12 13 14 15 11 C 0.000000 12 H 2.765592 0.000000 13 H 4.694213 2.484002 0.000000 14 H 1.106913 3.500460 5.375991 0.000000 15 S 2.717658 4.914947 6.073607 3.086435 0.000000 16 O 1.431232 3.805327 5.548393 2.078825 1.698795 17 O 3.632110 6.157642 7.457602 3.635262 1.459038 18 H 1.108918 2.469709 4.778379 1.803707 3.582780 19 H 2.884068 4.961296 5.903910 2.509082 2.463887 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 1.992480 4.452819 0.000000 19 H 3.032142 2.793075 3.976497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152949 0.7119429 0.5848784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3663952650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.765117515098E-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=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443348 0.000120325 0.000530013 2 6 -0.000315622 0.000015747 -0.000220041 3 6 -0.000076358 -0.000137071 -0.000611584 4 6 -0.000044455 -0.000104587 -0.000349563 5 6 -0.000149196 0.000008670 0.000236931 6 6 -0.000390740 0.000167568 0.000722840 7 1 -0.000017648 -0.000003757 -0.000127007 8 1 -0.000041400 0.000024827 0.000083416 9 1 -0.000031899 0.000001474 -0.000035438 10 6 -0.000050795 -0.000377041 -0.000857316 11 6 0.000025220 -0.000147010 -0.000428120 12 1 -0.000005652 0.000001721 0.000032455 13 1 -0.000025898 0.000019216 0.000112953 14 1 0.000006581 -0.000013616 -0.000036940 15 16 0.001576830 0.000166249 0.000132385 16 8 -0.000038385 -0.000208937 -0.000670431 17 8 0.000045702 0.000571881 0.001601226 18 1 0.000002503 -0.000011436 -0.000034290 19 1 -0.000025438 -0.000094223 -0.000081487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601226 RMS 0.000397849 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012824154 at pt 71 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87612 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915602 -1.095390 -0.262371 2 6 0 -1.656555 -1.560716 0.125042 3 6 0 -0.628017 -0.647152 0.393225 4 6 0 -0.874466 0.738248 0.288544 5 6 0 -2.138617 1.194877 -0.096388 6 6 0 -3.156368 0.277944 -0.376105 7 1 0 0.888066 -2.182458 0.667382 8 1 0 -3.712085 -1.806188 -0.479941 9 1 0 -1.474951 -2.629996 0.213311 10 6 0 0.745217 -1.089569 0.727624 11 6 0 0.275651 1.676854 0.527107 12 1 0 -2.329433 2.263439 -0.189013 13 1 0 -4.137321 0.634187 -0.686214 14 1 0 0.626914 1.654561 1.576579 15 16 0 1.880733 -0.273457 -0.475350 16 8 0 1.360188 1.337062 -0.342724 17 8 0 3.215047 -0.401060 0.101544 18 1 0 0.056902 2.725986 0.242161 19 1 0 1.026431 -0.827655 1.766814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421522 1.401575 0.000000 4 C 2.798566 2.433852 1.411039 0.000000 5 C 2.424166 2.806191 2.432017 1.398127 0.000000 6 C 1.398910 2.425130 2.800041 2.420891 1.398151 7 H 4.063748 2.675032 2.175048 3.432282 4.598972 8 H 1.089475 2.156725 3.408410 3.888034 3.410177 9 H 2.157953 1.088178 2.163640 3.422180 3.894358 10 C 3.792323 2.520633 1.480988 2.481346 3.770171 11 C 4.300315 3.791693 2.497107 1.503550 2.539633 12 H 3.410382 3.895581 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888732 3.406935 2.158028 14 H 4.846998 4.202285 2.876293 2.180093 3.264704 15 S 4.870909 3.811812 2.681025 3.032853 4.295903 16 O 4.919924 4.209116 2.903736 2.398073 3.510346 17 O 6.180565 5.007780 3.861966 4.249366 5.589983 18 H 4.867571 4.617951 3.445286 2.195609 2.698002 19 H 4.441722 3.229738 2.157898 2.872411 4.192814 6 7 8 9 10 6 C 0.000000 7 H 4.847668 0.000000 8 H 2.159447 4.755977 0.000000 9 H 3.410379 2.447514 2.482746 0.000000 10 C 4.279097 1.103830 4.673253 2.750742 0.000000 11 C 3.814642 3.910117 5.389598 4.659617 2.813147 12 H 2.158938 5.554431 4.307926 4.983744 4.640728 13 H 1.088736 5.917789 2.485721 4.307233 5.367444 14 H 4.474513 3.951905 5.918866 4.963241 2.874886 15 S 5.068163 2.436290 5.799042 4.157901 1.844608 16 O 4.639194 3.691914 5.968819 4.907620 2.722567 17 O 6.425272 2.984693 7.092085 5.193913 2.639333 18 H 4.086596 4.996446 5.938628 5.570813 3.907418 19 H 4.828069 1.750252 5.334694 3.452349 1.107969 11 12 13 14 15 11 C 0.000000 12 H 2.764665 0.000000 13 H 4.693999 2.483974 0.000000 14 H 1.106921 3.496860 5.372088 0.000000 15 S 2.717521 4.923750 6.089766 3.082163 0.000000 16 O 1.431183 3.807243 5.552893 2.078995 1.697742 17 O 3.624759 6.158346 7.466567 3.619356 1.459275 18 H 1.108929 2.468695 4.777971 1.803756 3.582993 19 H 2.893632 4.964065 5.900734 2.521349 2.462573 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 1.992425 4.446580 0.000000 19 H 3.040977 2.783010 3.986593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233162 0.7100469 0.5832581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3125112234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 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) = -0.767148952495E-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=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388283 0.000117227 0.000466140 2 6 -0.000280936 0.000018153 -0.000228369 3 6 -0.000066212 -0.000121285 -0.000562156 4 6 -0.000041875 -0.000092553 -0.000298477 5 6 -0.000135109 0.000014588 0.000264698 6 6 -0.000350690 0.000159951 0.000686077 7 1 -0.000016681 -0.000001264 -0.000118951 8 1 -0.000036461 0.000022491 0.000072154 9 1 -0.000028563 0.000002189 -0.000037085 10 6 -0.000042730 -0.000352866 -0.000799667 11 6 0.000035810 -0.000137632 -0.000409850 12 1 -0.000005194 0.000001766 0.000036402 13 1 -0.000021833 0.000017650 0.000106798 14 1 0.000010781 -0.000012606 -0.000036911 15 16 0.001475279 0.000131962 0.000143354 16 8 -0.000077227 -0.000226498 -0.000705913 17 8 -0.000009902 0.000558203 0.001532387 18 1 0.000003214 -0.000010706 -0.000032408 19 1 -0.000023388 -0.000088771 -0.000078226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532387 RMS 0.000376829 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013525458 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14537 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922084 -1.093358 -0.255218 2 6 0 -1.660549 -1.560723 0.121326 3 6 0 -0.628834 -0.648982 0.384262 4 6 0 -0.874655 0.736740 0.284076 5 6 0 -2.140876 1.195481 -0.091845 6 6 0 -3.162029 0.280471 -0.365016 7 1 0 0.885153 -2.187854 0.644714 8 1 0 -3.721204 -1.802836 -0.467300 9 1 0 -1.479600 -2.630405 0.206091 10 6 0 0.744191 -1.095165 0.714652 11 6 0 0.276372 1.674685 0.520437 12 1 0 -2.330863 2.264434 -0.181638 13 1 0 -4.144938 0.638460 -0.666765 14 1 0 0.629414 1.652170 1.569303 15 16 0 1.889116 -0.272680 -0.474838 16 8 0 1.358898 1.334304 -0.351642 17 8 0 3.215994 -0.394287 0.120800 18 1 0 0.057524 2.723910 0.235891 19 1 0 1.023163 -0.843549 1.757227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421859 1.401728 0.000000 4 C 2.798582 2.433609 1.410918 0.000000 5 C 2.423997 2.805854 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800424 2.421070 1.398077 7 H 4.062370 2.673542 2.174424 3.432235 4.598513 8 H 1.089463 2.156710 3.408707 3.888039 3.410030 9 H 2.157795 1.088185 2.163697 3.421944 3.894027 10 C 3.792391 2.520229 1.481025 2.482324 3.771088 11 C 4.300445 3.791941 2.497473 1.503487 2.539215 12 H 3.410238 3.895245 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889107 3.407126 2.158025 14 H 4.845611 4.202767 2.877988 2.179919 3.262282 15 S 4.885631 3.822902 2.686955 3.038636 4.306159 16 O 4.922362 4.209743 2.902767 2.397912 3.512148 17 O 6.189192 5.014105 3.862252 4.247270 5.591837 18 H 4.867318 4.617681 3.445214 2.195478 2.697493 19 H 4.435912 3.223790 2.156846 2.875622 4.193787 6 7 8 9 10 6 C 0.000000 7 H 4.846840 0.000000 8 H 2.159469 4.754296 0.000000 9 H 3.410268 2.445465 2.482561 0.000000 10 C 4.279791 1.103962 4.673067 2.749699 0.000000 11 C 3.814507 3.912195 5.389749 4.660048 2.815785 12 H 2.158836 5.554141 4.307823 4.983415 4.641788 13 H 1.088724 5.916912 2.485813 4.307132 5.368180 14 H 4.471934 3.958037 5.917153 4.964548 2.879488 15 S 5.082529 2.435001 5.815249 4.167826 1.844510 16 O 4.642146 3.690902 5.971805 4.907856 2.723447 17 O 6.431990 2.987338 7.103139 5.201548 2.636987 18 H 4.086197 4.997752 5.938408 5.570666 3.909738 19 H 4.825263 1.750396 5.327078 3.444227 1.108197 11 12 13 14 15 11 C 0.000000 12 H 2.763763 0.000000 13 H 4.693740 2.483950 0.000000 14 H 1.106918 3.493408 5.368617 0.000000 15 S 2.717305 4.932660 6.105474 3.077403 0.000000 16 O 1.431168 3.808987 5.556592 2.079234 1.696675 17 O 3.616868 6.158563 7.474634 3.602297 1.459514 18 H 1.108933 2.467760 4.777507 1.803794 3.583213 19 H 2.903249 4.966714 5.897572 2.533569 2.461276 16 17 18 19 16 O 0.000000 17 O 2.580705 0.000000 18 H 1.992429 4.439857 0.000000 19 H 3.050097 2.772768 3.996710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310107 0.7082777 0.5817634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654863285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000281 -0.000183 -0.000166 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) = -0.769071166484E-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=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340869 0.000114416 0.000410216 2 6 -0.000251135 0.000019959 -0.000234168 3 6 -0.000057193 -0.000107927 -0.000517796 4 6 -0.000038301 -0.000082523 -0.000255261 5 6 -0.000120830 0.000019035 0.000285283 6 6 -0.000314676 0.000152441 0.000651433 7 1 -0.000015787 0.000000793 -0.000111349 8 1 -0.000032261 0.000020509 0.000062402 9 1 -0.000025773 0.000002903 -0.000038262 10 6 -0.000035839 -0.000331453 -0.000745569 11 6 0.000045010 -0.000129329 -0.000393078 12 1 -0.000004506 0.000001610 0.000039359 13 1 -0.000018165 0.000016179 0.000101106 14 1 0.000013988 -0.000011575 -0.000036941 15 16 0.001378642 0.000100362 0.000154217 16 8 -0.000105684 -0.000241061 -0.000726503 17 8 -0.000058822 0.000549480 0.001460778 18 1 0.000003865 -0.000010136 -0.000030886 19 1 -0.000021663 -0.000083683 -0.000074982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460778 RMS 0.000357251 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014248877 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.41463 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928141 -1.091290 -0.248576 2 6 0 -1.664279 -1.560676 0.117320 3 6 0 -0.629578 -0.650735 0.375532 4 6 0 -0.874799 0.735306 0.280051 5 6 0 -2.143047 1.196155 -0.086757 6 6 0 -3.167386 0.283043 -0.353898 7 1 0 0.882258 -2.193116 0.622272 8 1 0 -3.729686 -1.799468 -0.455734 9 1 0 -1.483931 -2.630760 0.198285 10 6 0 0.743217 -1.100716 0.701879 11 6 0 0.277278 1.672545 0.513689 12 1 0 -2.332289 2.265506 -0.173353 13 1 0 -4.152167 0.642763 -0.647332 14 1 0 0.632659 1.649879 1.561749 15 16 0 1.897329 -0.272065 -0.474247 16 8 0 1.357223 1.331242 -0.361250 17 8 0 3.216440 -0.387241 0.140213 18 1 0 0.058307 2.721849 0.229545 19 1 0 1.020029 -0.859379 1.747695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422187 1.401882 0.000000 4 C 2.798591 2.433371 1.410801 0.000000 5 C 2.423832 2.805527 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800800 2.421237 1.398001 7 H 4.060977 2.672042 2.173814 3.432204 4.598081 8 H 1.089452 2.156691 3.408997 3.888038 3.409886 9 H 2.157636 1.088191 2.163755 3.421715 3.893708 10 C 3.792403 2.519784 1.481065 2.483323 3.772014 11 C 4.300528 3.792159 2.497820 1.503424 2.538791 12 H 3.410100 3.894920 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889475 3.407307 2.158019 14 H 4.844644 4.203566 2.879788 2.179822 3.260059 15 S 4.899716 3.833474 2.692726 3.044414 4.316302 16 O 4.923992 4.209714 2.901458 2.397567 3.513614 17 O 6.196992 5.019849 3.862208 4.244750 5.593099 18 H 4.866980 4.617350 3.445115 2.195356 2.696989 19 H 4.430229 3.217989 2.155822 2.878780 4.194697 6 7 8 9 10 6 C 0.000000 7 H 4.846018 0.000000 8 H 2.159492 4.752586 0.000000 9 H 3.410158 2.443389 2.482378 0.000000 10 C 4.280453 1.104087 4.672813 2.748606 0.000000 11 C 3.814333 3.914221 5.389843 4.660448 2.818420 12 H 2.158737 5.553885 4.307723 4.983096 4.642868 13 H 1.088712 5.916040 2.485899 4.307029 5.368880 14 H 4.469708 3.964029 5.915935 4.966172 2.883985 15 S 5.096466 2.433755 5.830660 4.177160 1.844426 16 O 4.644444 3.689717 5.973852 4.907413 2.724274 17 O 6.437908 2.990313 7.113241 5.208669 2.634643 18 H 4.085741 4.999001 5.938081 5.570449 3.912059 19 H 4.822476 1.750547 5.319649 3.436319 1.108422 11 12 13 14 15 11 C 0.000000 12 H 2.762874 0.000000 13 H 4.693442 2.483930 0.000000 14 H 1.106905 3.490057 5.365527 0.000000 15 S 2.717000 4.941606 6.120724 3.072220 0.000000 16 O 1.431183 3.810597 5.559606 2.079530 1.695605 17 O 3.608445 6.158229 7.481811 3.584208 1.459753 18 H 1.108930 2.466886 4.776987 1.803821 3.583412 19 H 2.912917 4.969242 5.894421 2.545782 2.460004 16 17 18 19 16 O 0.000000 17 O 2.580957 0.000000 18 H 1.992487 4.432631 0.000000 19 H 3.059439 2.762450 4.006854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383846 0.7066291 0.5803888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2249315870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.770892358138E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300020 0.000111568 0.000361761 2 6 -0.000225591 0.000021302 -0.000237168 3 6 -0.000049245 -0.000096551 -0.000477931 4 6 -0.000034143 -0.000074179 -0.000219034 5 6 -0.000106778 0.000022057 0.000299243 6 6 -0.000282220 0.000144885 0.000618483 7 1 -0.000014946 0.000002562 -0.000104266 8 1 -0.000028656 0.000018834 0.000054054 9 1 -0.000023438 0.000003596 -0.000038938 10 6 -0.000029863 -0.000312262 -0.000695366 11 6 0.000052608 -0.000121779 -0.000377428 12 1 -0.000003675 0.000001288 0.000041408 13 1 -0.000014856 0.000014779 0.000095774 14 1 0.000016305 -0.000010531 -0.000036928 15 16 0.001287175 0.000072868 0.000164213 16 8 -0.000125279 -0.000252129 -0.000733992 17 8 -0.000101608 0.000542326 0.001387643 18 1 0.000004422 -0.000009671 -0.000029647 19 1 -0.000020193 -0.000078963 -0.000071882 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387643 RMS 0.000338795 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.015001621 at pt 95 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.68389 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933814 -1.089191 -0.242393 2 6 0 -1.667777 -1.560581 0.113058 3 6 0 -0.630251 -0.652425 0.367017 4 6 0 -0.874885 0.733932 0.276409 5 6 0 -2.145114 1.196885 -0.081196 6 6 0 -3.172454 0.285651 -0.342763 7 1 0 0.879379 -2.198257 0.600046 8 1 0 -3.737604 -1.796085 -0.445134 9 1 0 -1.487995 -2.631066 0.189962 10 6 0 0.742290 -1.106235 0.689302 11 6 0 0.278353 1.670431 0.506862 12 1 0 -2.333672 2.266638 -0.164274 13 1 0 -4.159023 0.647087 -0.627918 14 1 0 0.636539 1.647711 1.553945 15 16 0 1.905365 -0.271600 -0.473574 16 8 0 1.355240 1.327900 -0.371425 17 8 0 3.216394 -0.379908 0.159711 18 1 0 0.059239 2.719796 0.223086 19 1 0 1.017008 -0.875156 1.738219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422508 1.402035 0.000000 4 C 2.798593 2.433136 1.410688 0.000000 5 C 2.423669 2.805210 2.432211 1.398459 0.000000 6 C 1.399004 2.424953 2.801172 2.421395 1.397924 7 H 4.059577 2.670541 2.173219 3.432188 4.597677 8 H 1.089441 2.156670 3.409280 3.888030 3.409743 9 H 2.157476 1.088198 2.163815 3.421490 3.893397 10 C 3.792372 2.519308 1.481108 2.484341 3.772947 11 C 4.300572 3.792354 2.498155 1.503362 2.538356 12 H 3.409964 3.894603 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889841 3.407480 2.158012 14 H 4.844056 4.204660 2.881697 2.179792 3.257993 15 S 4.913202 3.843560 2.698327 3.050141 4.326290 16 O 4.924933 4.209119 2.899855 2.397069 3.514808 17 O 6.204017 5.025066 3.861854 4.241794 5.593753 18 H 4.866561 4.616960 3.444994 2.195241 2.696482 19 H 4.424661 3.212324 2.154824 2.881893 4.195549 6 7 8 9 10 6 C 0.000000 7 H 4.845207 0.000000 8 H 2.159514 4.750860 0.000000 9 H 3.410050 2.441301 2.482193 0.000000 10 C 4.281090 1.104206 4.672504 2.747476 0.000000 11 C 3.814125 3.916205 5.389893 4.660825 2.821063 12 H 2.158639 5.553662 4.307624 4.982786 4.643965 13 H 1.088701 5.915182 2.485980 4.306926 5.369552 14 H 4.467789 3.969932 5.915165 4.968101 2.888427 15 S 5.109979 2.432553 5.845337 4.185959 1.844353 16 O 4.646194 3.688358 5.975096 4.906379 2.725044 17 O 6.443045 2.993648 7.122463 5.215352 2.632338 18 H 4.085228 5.000197 5.937652 5.570167 3.914388 19 H 4.819704 1.750707 5.312389 3.428609 1.108645 11 12 13 14 15 11 C 0.000000 12 H 2.761985 0.000000 13 H 4.693109 2.483912 0.000000 14 H 1.106886 3.486760 5.362760 0.000000 15 S 2.716599 4.950530 6.135521 3.066677 0.000000 16 O 1.431223 3.812114 5.562050 2.079870 1.694542 17 O 3.599512 6.157304 7.488114 3.565217 1.459993 18 H 1.108921 2.466054 4.776407 1.803837 3.583569 19 H 2.922647 4.971659 5.891275 2.558040 2.458757 16 17 18 19 16 O 0.000000 17 O 2.581203 0.000000 18 H 1.992595 4.424907 0.000000 19 H 3.068950 2.752136 4.017042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454445 0.7050937 0.5791271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903627728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772618659870E-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=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264792 0.000108542 0.000320166 2 6 -0.000203643 0.000022279 -0.000237340 3 6 -0.000042289 -0.000086876 -0.000442034 4 6 -0.000029747 -0.000067157 -0.000188999 5 6 -0.000093157 0.000023763 0.000307228 6 6 -0.000252944 0.000137141 0.000586881 7 1 -0.000014147 0.000004167 -0.000097708 8 1 -0.000025530 0.000017409 0.000046982 9 1 -0.000021480 0.000004254 -0.000039114 10 6 -0.000024635 -0.000294857 -0.000649035 11 6 0.000058498 -0.000114734 -0.000362567 12 1 -0.000002762 0.000000840 0.000042622 13 1 -0.000011855 0.000013427 0.000090728 14 1 0.000017837 -0.000009477 -0.000036792 15 16 0.001200956 0.000050024 0.000173070 16 8 -0.000137256 -0.000259497 -0.000730094 17 8 -0.000138977 0.000534620 0.001313645 18 1 0.000004860 -0.000009271 -0.000028627 19 1 -0.000018935 -0.000074597 -0.000069012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313645 RMS 0.000321173 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015811365 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.95316 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939147 -1.087065 -0.236611 2 6 0 -1.671073 -1.560444 0.108578 3 6 0 -0.630858 -0.654063 0.358692 4 6 0 -0.874903 0.732605 0.273091 5 6 0 -2.147062 1.197656 -0.075229 6 6 0 -3.177248 0.288284 -0.331615 7 1 0 0.876515 -2.203287 0.578005 8 1 0 -3.745031 -1.792688 -0.435377 9 1 0 -1.491836 -2.631326 0.181196 10 6 0 0.741406 -1.111735 0.676900 11 6 0 0.279581 1.668347 0.499952 12 1 0 -2.334980 2.267811 -0.154515 13 1 0 -4.165527 0.651422 -0.608523 14 1 0 0.640943 1.645689 1.545917 15 16 0 1.913222 -0.271270 -0.472822 16 8 0 1.353025 1.324306 -0.382049 17 8 0 3.215869 -0.372290 0.179243 18 1 0 0.060305 2.717745 0.216479 19 1 0 1.014077 -0.890905 1.728788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422824 1.402188 0.000000 4 C 2.798589 2.432905 1.410579 0.000000 5 C 2.423509 2.804900 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801543 2.421546 1.397846 7 H 4.058180 2.669048 2.172640 3.432186 4.597298 8 H 1.089431 2.156646 3.409558 3.888016 3.409600 9 H 2.157317 1.088204 2.163875 3.421269 3.893093 10 C 3.792306 2.518807 1.481158 2.485379 3.773889 11 C 4.300585 3.792534 2.498487 1.503300 2.537908 12 H 3.409831 3.894293 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890204 3.407645 2.158003 14 H 4.843800 4.206026 2.883720 2.179816 3.256044 15 S 4.926135 3.853202 2.703755 3.055780 4.336096 16 O 4.925303 4.208047 2.898005 2.396452 3.515791 17 O 6.210319 5.029802 3.861205 4.238397 5.593793 18 H 4.866065 4.616515 3.444854 2.195131 2.695966 19 H 4.419192 3.206774 2.153850 2.884975 4.196352 6 7 8 9 10 6 C 0.000000 7 H 4.844412 0.000000 8 H 2.159535 4.749128 0.000000 9 H 3.409943 2.439213 2.482008 0.000000 10 C 4.281706 1.104319 4.672149 2.746315 0.000000 11 C 3.813888 3.918159 5.389907 4.661191 2.823730 12 H 2.158542 5.553467 4.307526 4.982482 4.645076 13 H 1.088689 5.914339 2.486056 4.306822 5.370199 14 H 4.466123 3.975797 5.914789 4.970318 2.892866 15 S 5.123078 2.431396 5.859347 4.194284 1.844287 16 O 4.647500 3.686824 5.975673 4.904844 2.725756 17 O 6.447424 2.997355 7.130877 5.221659 2.630096 18 H 4.084658 5.001345 5.937129 5.569824 3.916734 19 H 4.816944 1.750877 5.305274 3.421068 1.108866 11 12 13 14 15 11 C 0.000000 12 H 2.761089 0.000000 13 H 4.692743 2.483896 0.000000 14 H 1.106860 3.483478 5.360255 0.000000 15 S 2.716097 4.959382 6.149876 3.060839 0.000000 16 O 1.431283 3.813575 5.564035 2.080241 1.693494 17 O 3.590103 6.155765 7.493569 3.545459 1.460233 18 H 1.108908 2.465252 4.775770 1.803844 3.583664 19 H 2.932455 4.973982 5.888132 2.570405 2.457538 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 1.992746 4.416706 0.000000 19 H 3.078583 2.741885 4.027297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521978 0.7036635 0.5779703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612419841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.774254428704E-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=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234294 0.000105183 0.000284747 2 6 -0.000184777 0.000022955 -0.000234830 3 6 -0.000036220 -0.000078576 -0.000409581 4 6 -0.000025360 -0.000061217 -0.000164378 5 6 -0.000080153 0.000024290 0.000309866 6 6 -0.000226472 0.000129216 0.000556340 7 1 -0.000013383 0.000005702 -0.000091640 8 1 -0.000022788 0.000016182 0.000041046 9 1 -0.000019829 0.000004862 -0.000038817 10 6 -0.000020015 -0.000278857 -0.000606323 11 6 0.000062673 -0.000108009 -0.000348201 12 1 -0.000001813 0.000000303 0.000043085 13 1 -0.000009119 0.000012108 0.000085911 14 1 0.000018687 -0.000008419 -0.000036468 15 16 0.001119732 0.000031817 0.000180701 16 8 -0.000142748 -0.000263147 -0.000716461 17 8 -0.000171432 0.000525067 0.001239193 18 1 0.000005169 -0.000008908 -0.000027767 19 1 -0.000017857 -0.000070553 -0.000066423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239193 RMS 0.000304140 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016703753 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.22244 # 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 -2.944182 -1.084919 -0.231168 2 6 0 -1.674197 -1.560269 0.103915 3 6 0 -0.631402 -0.655660 0.350529 4 6 0 -0.874847 0.731313 0.270038 5 6 0 -2.148883 1.198454 -0.068925 6 6 0 -3.181785 0.290932 -0.320456 7 1 0 0.873666 -2.208216 0.556097 8 1 0 -3.752034 -1.789281 -0.426334 9 1 0 -1.495497 -2.631541 0.172061 10 6 0 0.740561 -1.117228 0.664645 11 6 0 0.280941 1.666292 0.492954 12 1 0 -2.336188 2.269008 -0.144185 13 1 0 -4.171700 0.655758 -0.589140 14 1 0 0.645765 1.643833 1.537691 15 16 0 1.920906 -0.271053 -0.471989 16 8 0 1.350648 1.320490 -0.393015 17 8 0 3.214876 -0.364403 0.198769 18 1 0 0.061486 2.715692 0.209691 19 1 0 1.011220 -0.906659 1.719384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804596 2.432371 1.398673 0.000000 6 C 1.399068 2.424842 2.801912 2.421690 1.397767 7 H 4.056790 2.667566 2.172077 3.432194 4.596940 8 H 1.089422 2.156622 3.409832 3.887998 3.409457 9 H 2.157157 1.088210 2.163935 3.421051 3.892795 10 C 3.792210 2.518284 1.481214 2.486435 3.774837 11 C 4.300573 3.792705 2.498823 1.503237 2.537444 12 H 3.409699 3.893989 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890566 3.407805 2.157993 14 H 4.843828 4.207636 2.885858 2.179884 3.254171 15 S 4.938569 3.862449 2.709010 3.061303 4.345698 16 O 4.925216 4.206590 2.895954 2.395745 3.516624 17 O 6.215947 5.034097 3.860274 4.234561 5.593218 18 H 4.865495 4.616019 3.444699 2.195023 2.695435 19 H 4.413800 3.201314 2.152898 2.888044 4.197118 6 7 8 9 10 6 C 0.000000 7 H 4.843632 0.000000 8 H 2.159555 4.747397 0.000000 9 H 3.409837 2.437133 2.481822 0.000000 10 C 4.282305 1.104425 4.671755 2.745129 0.000000 11 C 3.813623 3.920093 5.389894 4.661553 2.826431 12 H 2.158447 5.553296 4.307428 4.982184 4.646201 13 H 1.088678 5.913513 2.486129 4.306719 5.370825 14 H 4.464660 3.981676 5.914752 4.972803 2.897353 15 S 5.135781 2.430283 5.872763 4.202203 1.844225 16 O 4.648463 3.685117 5.975713 4.902897 2.726411 17 O 6.451072 3.001432 7.138548 5.227642 2.627932 18 H 4.084034 5.002450 5.936518 5.569427 3.919108 19 H 4.814194 1.751059 5.298274 3.413657 1.109085 11 12 13 14 15 11 C 0.000000 12 H 2.760176 0.000000 13 H 4.692346 2.483881 0.000000 14 H 1.106832 3.480171 5.357954 0.000000 15 S 2.715494 4.968120 6.163810 3.054764 0.000000 16 O 1.431361 3.815018 5.565668 2.080633 1.692466 17 O 3.580258 6.153599 7.498202 3.525061 1.460475 18 H 1.108891 2.464467 4.775073 1.803843 3.583682 19 H 2.942366 4.976232 5.884988 2.582940 2.456346 16 17 18 19 16 O 0.000000 17 O 2.581553 0.000000 18 H 1.992933 4.408058 0.000000 19 H 3.088305 2.731742 4.037647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586517 0.7023302 0.5769097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1370086358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.775802582493E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207752 0.000101432 0.000254760 2 6 -0.000168496 0.000023379 -0.000229858 3 6 -0.000030944 -0.000071405 -0.000380066 4 6 -0.000021184 -0.000056119 -0.000144412 5 6 -0.000067855 0.000023807 0.000307797 6 6 -0.000202479 0.000121107 0.000526612 7 1 -0.000012648 0.000007242 -0.000086005 8 1 -0.000020358 0.000015102 0.000036106 9 1 -0.000018428 0.000005409 -0.000038089 10 6 -0.000015887 -0.000263936 -0.000566851 11 6 0.000065196 -0.000101476 -0.000334062 12 1 -0.000000863 -0.000000287 0.000042881 13 1 -0.000006605 0.000010815 0.000081274 14 1 0.000018956 -0.000007365 -0.000035917 15 16 0.001043112 0.000017931 0.000187119 16 8 -0.000142805 -0.000263216 -0.000694673 17 8 -0.000199377 0.000512927 0.001164539 18 1 0.000005346 -0.000008561 -0.000027014 19 1 -0.000016930 -0.000066786 -0.000064142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164539 RMS 0.000287500 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017705941 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49173 # 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 -2.948958 -1.082757 -0.226001 2 6 0 -1.677175 -1.560063 0.099105 3 6 0 -0.631889 -0.657226 0.342500 4 6 0 -0.874712 0.730044 0.267192 5 6 0 -2.150570 1.199266 -0.062345 6 6 0 -3.186085 0.293584 -0.309283 7 1 0 0.870830 -2.213054 0.534261 8 1 0 -3.758677 -1.785864 -0.417876 9 1 0 -1.499017 -2.631716 0.162627 10 6 0 0.739749 -1.122726 0.652502 11 6 0 0.282414 1.664270 0.485863 12 1 0 -2.337276 2.270213 -0.133389 13 1 0 -4.177562 0.660082 -0.569759 14 1 0 0.650906 1.642158 1.529287 15 16 0 1.928425 -0.270930 -0.471078 16 8 0 1.348172 1.316485 -0.404226 17 8 0 3.213427 -0.356269 0.218260 18 1 0 0.062765 2.713634 0.202692 19 1 0 1.008418 -0.922455 1.709980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423445 1.402490 0.000000 4 C 2.798569 2.432446 1.410374 0.000000 5 C 2.423187 2.804294 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802281 2.421831 1.397688 7 H 4.055410 2.666099 2.171528 3.432210 4.596599 8 H 1.089413 2.156596 3.410103 3.887977 3.409313 9 H 2.156997 1.088216 2.163995 3.420836 3.892500 10 C 3.792088 2.517744 1.481277 2.487510 3.775791 11 C 4.300544 3.792875 2.499170 1.503175 2.536961 12 H 3.409566 3.893688 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890928 3.407962 2.157982 14 H 4.844091 4.209466 2.888112 2.179987 3.252339 15 S 4.950555 3.871347 2.714100 3.066686 4.355082 16 O 4.924779 4.204830 2.893747 2.394979 3.517359 17 O 6.220944 5.037987 3.859076 4.230289 5.592038 18 H 4.864858 4.615475 3.444530 2.194915 2.694885 19 H 4.408464 3.195915 2.151965 2.891119 4.197861 6 7 8 9 10 6 C 0.000000 7 H 4.842866 0.000000 8 H 2.159573 4.745670 0.000000 9 H 3.409732 2.435070 2.481635 0.000000 10 C 4.282889 1.104526 4.671327 2.743921 0.000000 11 C 3.813335 3.922017 5.389860 4.661918 2.829182 12 H 2.158351 5.553141 4.307328 4.981888 4.647337 13 H 1.088667 5.912701 2.486200 4.306614 5.371432 14 H 4.463349 3.987619 5.914998 4.975533 2.901935 15 S 5.148113 2.429209 5.885659 4.209781 1.844164 16 O 4.649174 3.683239 5.975337 4.900622 2.727013 17 O 6.454019 3.005872 7.145533 5.233343 2.625853 18 H 4.083355 5.003515 5.935824 5.568980 3.921517 19 H 4.811448 1.751254 5.291356 3.406333 1.109302 11 12 13 14 15 11 C 0.000000 12 H 2.759242 0.000000 13 H 4.691920 2.483866 0.000000 14 H 1.106802 3.476805 5.355797 0.000000 15 S 2.714790 4.976710 6.177346 3.048511 0.000000 16 O 1.431451 3.816474 5.567046 2.081038 1.691463 17 O 3.570018 6.150802 7.502044 3.504143 1.460719 18 H 1.108871 2.463690 4.774319 1.803836 3.583612 19 H 2.952405 4.978434 5.881839 2.595709 2.455180 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 1.993151 4.399002 0.000000 19 H 3.098088 2.721738 4.048126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648132 0.7010856 0.5759369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171056899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777264943615E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184483 0.000097248 0.000229461 2 6 -0.000154370 0.000023592 -0.000222692 3 6 -0.000026364 -0.000065141 -0.000353007 4 6 -0.000017375 -0.000051669 -0.000128367 5 6 -0.000056324 0.000022486 0.000301651 6 6 -0.000180668 0.000112856 0.000497467 7 1 -0.000011936 0.000008842 -0.000080735 8 1 -0.000018179 0.000014126 0.000032016 9 1 -0.000017229 0.000005887 -0.000036977 10 6 -0.000012157 -0.000249808 -0.000530174 11 6 0.000066185 -0.000095049 -0.000319911 12 1 0.000000064 -0.000000902 0.000042095 13 1 -0.000004278 0.000009542 0.000076773 14 1 0.000018743 -0.000006326 -0.000035116 15 16 0.000970653 0.000007892 0.000192371 16 8 -0.000138427 -0.000259939 -0.000666227 17 8 -0.000223121 0.000497826 0.001089856 18 1 0.000005399 -0.000008216 -0.000026310 19 1 -0.000016131 -0.000063248 -0.000062172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089856 RMS 0.000271111 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018847998 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.76101 # 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 -2.953511 -1.080585 -0.221050 2 6 0 -1.680033 -1.559831 0.094183 3 6 0 -0.632322 -0.658769 0.334577 4 6 0 -0.874495 0.728790 0.264499 5 6 0 -2.152119 1.200079 -0.055545 6 6 0 -3.190163 0.296230 -0.298093 7 1 0 0.868006 -2.217805 0.512428 8 1 0 -3.765016 -1.782443 -0.409880 9 1 0 -1.502431 -2.631852 0.152960 10 6 0 0.738969 -1.128239 0.640434 11 6 0 0.283982 1.662283 0.478673 12 1 0 -2.338228 2.271412 -0.122222 13 1 0 -4.183135 0.664386 -0.550366 14 1 0 0.656274 1.640679 1.520726 15 16 0 1.935790 -0.270878 -0.470089 16 8 0 1.345653 1.312323 -0.415599 17 8 0 3.211532 -0.347915 0.237697 18 1 0 0.064120 2.711569 0.195459 19 1 0 1.005658 -0.938334 1.700548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423752 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423026 2.803995 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802650 2.421970 1.397608 7 H 4.054041 2.664650 2.170992 3.432230 4.596268 8 H 1.089404 2.156569 3.410372 3.887955 3.409168 9 H 2.156837 1.088222 2.164055 3.420623 3.892206 10 C 3.791944 2.517187 1.481347 2.488604 3.776751 11 C 4.300501 3.793047 2.499532 1.503113 2.536457 12 H 3.409432 3.893388 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891290 3.408115 2.157971 14 H 4.844545 4.211486 2.890482 2.180115 3.250513 15 S 4.962148 3.879945 2.719033 3.071914 4.364237 16 O 4.924091 4.202846 2.891427 2.394180 3.518047 17 O 6.225352 5.041502 3.857619 4.225592 5.590262 18 H 4.864156 4.614886 3.444352 2.194806 2.694312 19 H 4.403157 3.190549 2.151049 2.894221 4.198599 6 7 8 9 10 6 C 0.000000 7 H 4.842112 0.000000 8 H 2.159591 4.743952 0.000000 9 H 3.409627 2.433027 2.481447 0.000000 10 C 4.283460 1.104622 4.670870 2.742691 0.000000 11 C 3.813024 3.923940 5.389810 4.662291 2.831995 12 H 2.158255 5.552998 4.307228 4.981594 4.648485 13 H 1.088656 5.911901 2.486268 4.306510 5.372021 14 H 4.462143 3.993669 5.915472 4.978485 2.906658 15 S 5.160095 2.428174 5.898105 4.217078 1.844101 16 O 4.649718 3.681193 5.974659 4.898097 2.727565 17 O 6.456291 3.010661 7.151884 5.238797 2.623866 18 H 4.082623 5.004541 5.935053 5.568486 3.923971 19 H 4.808703 1.751463 5.284483 3.399050 1.109518 11 12 13 14 15 11 C 0.000000 12 H 2.758279 0.000000 13 H 4.691466 2.483852 0.000000 14 H 1.106771 3.473348 5.353732 0.000000 15 S 2.713988 4.985126 6.190509 3.042130 0.000000 16 O 1.431551 3.817971 5.568257 2.081445 1.690489 17 O 3.559426 6.147378 7.505124 3.482817 1.460963 18 H 1.108850 2.462912 4.773508 1.803825 3.583447 19 H 2.962601 4.980616 5.878681 2.608776 2.454039 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 1.993392 4.389582 0.000000 19 H 3.107914 2.711901 4.058765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706882 0.6999222 0.5750435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009977964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000166 -0.000159 -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) = -0.778642557473E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-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=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163912 0.000092637 0.000208106 2 6 -0.000142007 0.000023626 -0.000213614 3 6 -0.000022397 -0.000059602 -0.000327958 4 6 -0.000014047 -0.000047697 -0.000115541 5 6 -0.000045593 0.000020503 0.000292032 6 6 -0.000160771 0.000104501 0.000468722 7 1 -0.000011245 0.000010542 -0.000075756 8 1 -0.000016199 0.000013220 0.000028646 9 1 -0.000016189 0.000006294 -0.000035535 10 6 -0.000008737 -0.000236233 -0.000495837 11 6 0.000065804 -0.000088676 -0.000305552 12 1 0.000000949 -0.000001517 0.000040807 13 1 -0.000002110 0.000008286 0.000072369 14 1 0.000018140 -0.000005317 -0.000034066 15 16 0.000901918 0.000001151 0.000196530 16 8 -0.000130564 -0.000253623 -0.000632506 17 8 -0.000242936 0.000479657 0.001015271 18 1 0.000005338 -0.000007865 -0.000025611 19 1 -0.000015441 -0.000059887 -0.000060507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015271 RMS 0.000254882 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020164468 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.03031 # 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 -2.957873 -1.078410 -0.216256 2 6 0 -1.682792 -1.559576 0.089178 3 6 0 -0.632706 -0.660294 0.326731 4 6 0 -0.874195 0.727544 0.261909 5 6 0 -2.153530 1.200883 -0.048579 6 6 0 -3.194037 0.298863 -0.286881 7 1 0 0.865192 -2.222474 0.490530 8 1 0 -3.771102 -1.779020 -0.402228 9 1 0 -1.505768 -2.631953 0.143123 10 6 0 0.738216 -1.133777 0.628400 11 6 0 0.285628 1.660334 0.471380 12 1 0 -2.339034 2.272592 -0.110771 13 1 0 -4.188437 0.668659 -0.530949 14 1 0 0.661789 1.639407 1.512026 15 16 0 1.943011 -0.270879 -0.469023 16 8 0 1.343143 1.308036 -0.427059 17 8 0 3.209200 -0.339371 0.257066 18 1 0 0.065532 2.709495 0.187972 19 1 0 1.002925 -0.954336 1.691055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424058 1.402790 0.000000 4 C 2.798540 2.431991 1.410182 0.000000 5 C 2.422862 2.803695 2.432642 1.398983 0.000000 6 C 1.399157 2.424680 2.803019 2.422107 1.397527 7 H 4.052684 2.663220 2.170468 3.432249 4.595943 8 H 1.089396 2.156542 3.410640 3.887932 3.409022 9 H 2.156677 1.088228 2.164114 3.420411 3.891912 10 C 3.791778 2.516614 1.481424 2.489719 3.777716 11 C 4.300449 3.793227 2.499915 1.503052 2.535931 12 H 3.409296 3.893088 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891652 3.408268 2.157959 14 H 4.845146 4.213674 2.892968 2.180260 3.248663 15 S 4.973395 3.888287 2.723818 3.076972 4.373158 16 O 4.923240 4.200712 2.889031 2.393373 3.518729 17 O 6.229205 5.044668 3.855915 4.220479 5.587905 18 H 4.863394 4.614257 3.444165 2.194695 2.693716 19 H 4.397857 3.185185 2.150146 2.897371 4.199346 6 7 8 9 10 6 C 0.000000 7 H 4.841368 0.000000 8 H 2.159608 4.742245 0.000000 9 H 3.409521 2.431011 2.481258 0.000000 10 C 4.284018 1.104713 4.670384 2.741439 0.000000 11 C 3.812693 3.925870 5.389750 4.662679 2.834881 12 H 2.158159 5.552858 4.307125 4.981300 4.649644 13 H 1.088646 5.911110 2.486337 4.306404 5.372595 14 H 4.461000 3.999869 5.916125 4.981638 2.911561 15 S 5.171754 2.427171 5.910165 4.224154 1.844034 16 O 4.650170 3.678981 5.973779 4.895397 2.728073 17 O 6.457914 3.015784 7.157645 5.244029 2.621971 18 H 4.081841 5.005528 5.934212 5.567950 3.926478 19 H 4.805957 1.751686 5.277620 3.391760 1.109732 11 12 13 14 15 11 C 0.000000 12 H 2.757283 0.000000 13 H 4.690985 2.483836 0.000000 14 H 1.106742 3.469773 5.351709 0.000000 15 S 2.713090 4.993345 6.203323 3.035667 0.000000 16 O 1.431658 3.819533 5.569378 2.081850 1.689548 17 O 3.548524 6.143334 7.507471 3.461183 1.461209 18 H 1.108829 2.462127 4.772642 1.803810 3.583183 19 H 2.972982 4.982803 5.875513 2.622199 2.452920 16 17 18 19 16 O 0.000000 17 O 2.581500 0.000000 18 H 1.993650 4.379841 0.000000 19 H 3.117769 2.702250 4.069598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762807 0.6988330 0.5742218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881849877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.779935967006E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145508 0.000087598 0.000190016 2 6 -0.000131106 0.000023504 -0.000202912 3 6 -0.000018953 -0.000054606 -0.000304507 4 6 -0.000011238 -0.000044077 -0.000105285 5 6 -0.000035708 0.000018017 0.000279506 6 6 -0.000142551 0.000096118 0.000440204 7 1 -0.000010570 0.000012369 -0.000070995 8 1 -0.000014379 0.000012357 0.000025858 9 1 -0.000015270 0.000006628 -0.000033814 10 6 -0.000005576 -0.000223017 -0.000463382 11 6 0.000064222 -0.000082334 -0.000290822 12 1 0.000001774 -0.000002113 0.000039110 13 1 -0.000000080 0.000007049 0.000068029 14 1 0.000017232 -0.000004350 -0.000032780 15 16 0.000836467 -0.000002850 0.000199622 16 8 -0.000120088 -0.000244624 -0.000594777 17 8 -0.000259004 0.000458493 0.000940933 18 1 0.000005178 -0.000007507 -0.000024876 19 1 -0.000014841 -0.000056655 -0.000059129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940933 RMS 0.000238758 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021691902 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29960 # 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 -2.962070 -1.076236 -0.211568 2 6 0 -1.685472 -1.559303 0.084121 3 6 0 -0.633045 -0.661807 0.318939 4 6 0 -0.873811 0.726298 0.259379 5 6 0 -2.154802 1.201669 -0.041493 6 6 0 -3.197720 0.301473 -0.275643 7 1 0 0.862387 -2.227061 0.468495 8 1 0 -3.776978 -1.775601 -0.394813 9 1 0 -1.509054 -2.632021 0.133171 10 6 0 0.737488 -1.139348 0.616364 11 6 0 0.287334 1.658425 0.463980 12 1 0 -2.339684 2.273741 -0.099114 13 1 0 -4.193485 0.672891 -0.511496 14 1 0 0.667379 1.638350 1.503203 15 16 0 1.950101 -0.270912 -0.467881 16 8 0 1.340684 1.303654 -0.438545 17 8 0 3.206439 -0.330668 0.276361 18 1 0 0.066983 2.707414 0.180215 19 1 0 1.000208 -0.970502 1.681469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424365 1.402940 0.000000 4 C 2.798525 2.431765 1.410090 0.000000 5 C 2.422697 2.803393 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803389 2.422246 1.397447 7 H 4.051339 2.661810 2.169954 3.432265 4.595618 8 H 1.089388 2.156515 3.410908 3.887910 3.408875 9 H 2.156517 1.088234 2.164173 3.420200 3.891616 10 C 3.791593 2.516025 1.481509 2.490855 3.778687 11 C 4.300391 3.793419 2.500323 1.502991 2.535381 12 H 3.409158 3.892787 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892014 3.408421 2.157947 14 H 4.845856 4.216004 2.895568 2.180414 3.246765 15 S 4.984342 3.896415 2.728466 3.081853 4.381841 16 O 4.922305 4.198491 2.886595 2.392577 3.519442 17 O 6.232531 5.047504 3.853972 4.214962 5.584979 18 H 4.862577 4.613589 3.443971 2.194579 2.693093 19 H 4.392540 3.179793 2.149254 2.900589 4.200120 6 7 8 9 10 6 C 0.000000 7 H 4.840629 0.000000 8 H 2.159624 4.740551 0.000000 9 H 3.409414 2.429026 2.481068 0.000000 10 C 4.284565 1.104800 4.669871 2.740164 0.000000 11 C 3.812344 3.927812 5.389684 4.663086 2.837851 12 H 2.158062 5.552716 4.307020 4.981004 4.650814 13 H 1.088635 5.910325 2.486405 4.306299 5.373153 14 H 4.459880 4.006252 5.916911 4.984970 2.916678 15 S 5.183111 2.426198 5.921896 4.231058 1.843963 16 O 4.650593 3.676607 5.972788 4.892587 2.728542 17 O 6.458913 3.021225 7.162850 5.249057 2.620169 18 H 4.081010 5.006477 5.933305 5.567375 3.929043 19 H 4.803207 1.751925 5.270734 3.384415 1.109945 11 12 13 14 15 11 C 0.000000 12 H 2.756250 0.000000 13 H 4.690476 2.483819 0.000000 14 H 1.106716 3.466060 5.349684 0.000000 15 S 2.712103 5.001350 6.215811 3.029163 0.000000 16 O 1.431768 3.821177 5.570477 2.082245 1.688641 17 O 3.537353 6.138682 7.509109 3.439331 1.461456 18 H 1.108808 2.461329 4.771722 1.803793 3.582819 19 H 2.983576 4.985024 5.872331 2.636032 2.451821 16 17 18 19 16 O 0.000000 17 O 2.581306 0.000000 18 H 1.993920 4.369825 0.000000 19 H 3.127646 2.692800 4.080654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815932 0.6978119 0.5734648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782099395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781145435542E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128876 0.000082187 0.000174523 2 6 -0.000121343 0.000023254 -0.000190882 3 6 -0.000015965 -0.000050046 -0.000282301 4 6 -0.000009014 -0.000040686 -0.000097016 5 6 -0.000026647 0.000015183 0.000264640 6 6 -0.000125811 0.000087750 0.000411787 7 1 -0.000009912 0.000014342 -0.000066385 8 1 -0.000012685 0.000011517 0.000023548 9 1 -0.000014444 0.000006891 -0.000031856 10 6 -0.000002631 -0.000210014 -0.000432370 11 6 0.000061632 -0.000076021 -0.000275608 12 1 0.000002529 -0.000002675 0.000037068 13 1 0.000001824 0.000005834 0.000063733 14 1 0.000016097 -0.000003436 -0.000031281 15 16 0.000773903 -0.000004643 0.000201647 16 8 -0.000107801 -0.000233333 -0.000554155 17 8 -0.000271483 0.000434544 0.000867001 18 1 0.000004935 -0.000007140 -0.000024072 19 1 -0.000014311 -0.000053508 -0.000058020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867001 RMS 0.000222720 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023476694 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56890 # 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 -2.966126 -1.074070 -0.206935 2 6 0 -1.688089 -1.559016 0.079040 3 6 0 -0.633344 -0.663313 0.311177 4 6 0 -0.873345 0.725049 0.256869 5 6 0 -2.155935 1.202428 -0.034327 6 6 0 -3.201225 0.304052 -0.264374 7 1 0 0.859590 -2.231564 0.446258 8 1 0 -3.782679 -1.772191 -0.387537 9 1 0 -1.512310 -2.632059 0.123158 10 6 0 0.736781 -1.144958 0.604288 11 6 0 0.289086 1.656560 0.456472 12 1 0 -2.340174 2.274851 -0.087322 13 1 0 -4.198293 0.677075 -0.491997 14 1 0 0.672983 1.637516 1.494273 15 16 0 1.957069 -0.270962 -0.466663 16 8 0 1.338313 1.299207 -0.450005 17 8 0 3.203256 -0.321840 0.295576 18 1 0 0.068454 2.705325 0.172178 19 1 0 0.997498 -0.986869 1.671755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424672 1.403089 0.000000 4 C 2.798513 2.431539 1.410000 0.000000 5 C 2.422529 2.803088 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803759 2.422386 1.397366 7 H 4.050007 2.660421 2.169449 3.432272 4.595286 8 H 1.089380 2.156488 3.411176 3.887890 3.408725 9 H 2.156356 1.088241 2.164231 3.419990 3.891317 10 C 3.791389 2.515418 1.481600 2.492014 3.779664 11 C 4.300332 3.793627 2.500760 1.502931 2.534807 12 H 3.409017 3.892483 3.421239 2.161467 1.089424 13 H 2.160093 3.409883 3.892376 3.408575 2.157935 14 H 4.846641 4.218455 2.898279 2.180572 3.244795 15 S 4.995027 3.904364 2.732986 3.086549 4.390285 16 O 4.921354 4.196241 2.884149 2.391811 3.520216 17 O 6.235354 5.050025 3.851797 4.209055 5.581501 18 H 4.861711 4.612886 3.443772 2.194459 2.692443 19 H 4.387185 3.174346 2.148372 2.903897 4.200937 6 7 8 9 10 6 C 0.000000 7 H 4.839893 0.000000 8 H 2.159640 4.738871 0.000000 9 H 3.409305 2.427076 2.480878 0.000000 10 C 4.285102 1.104884 4.669332 2.738863 0.000000 11 C 3.811976 3.929770 5.389615 4.663516 2.840913 12 H 2.157963 5.552564 4.306913 4.980706 4.651996 13 H 1.088625 5.909541 2.486473 4.306192 5.373696 14 H 4.458750 4.012847 5.917790 4.988460 2.922038 15 S 5.194185 2.425252 5.933351 4.237837 1.843884 16 O 4.651042 3.674073 5.971762 4.889726 2.728977 17 O 6.459307 3.026966 7.167527 5.253894 2.618458 18 H 4.080133 5.007384 5.932340 5.566767 3.931674 19 H 4.800452 1.752178 5.263792 3.376972 1.110158 11 12 13 14 15 11 C 0.000000 12 H 2.755177 0.000000 13 H 4.689942 2.483799 0.000000 14 H 1.106694 3.462189 5.347621 0.000000 15 S 2.711031 5.009128 6.227994 3.022654 0.000000 16 O 1.431880 3.822916 5.571608 2.082627 1.687771 17 O 3.525952 6.133435 7.510062 3.417342 1.461703 18 H 1.108787 2.460515 4.770750 1.803776 3.582356 19 H 2.994408 4.987306 5.869137 2.650322 2.450741 16 17 18 19 16 O 0.000000 17 O 2.581026 0.000000 18 H 1.994197 4.359580 0.000000 19 H 3.137541 2.683561 4.091961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866259 0.6968535 0.5727665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706614384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.782271118627E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-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 -0.000113667 0.000076445 0.000161049 2 6 -0.000112486 0.000022898 -0.000177794 3 6 -0.000013361 -0.000045812 -0.000261037 4 6 -0.000007374 -0.000037443 -0.000090198 5 6 -0.000018427 0.000012135 0.000247927 6 6 -0.000110380 0.000079472 0.000383397 7 1 -0.000009268 0.000016472 -0.000061861 8 1 -0.000011084 0.000010693 0.000021608 9 1 -0.000013681 0.000007084 -0.000029720 10 6 0.000000148 -0.000197101 -0.000402439 11 6 0.000058226 -0.000069749 -0.000259846 12 1 0.000003206 -0.000003192 0.000034758 13 1 0.000003615 0.000004647 0.000059452 14 1 0.000014801 -0.000002586 -0.000029601 15 16 0.000713907 -0.000004755 0.000202675 16 8 -0.000094409 -0.000220159 -0.000511635 17 8 -0.000280558 0.000408125 0.000793598 18 1 0.000004630 -0.000006768 -0.000023176 19 1 -0.000013838 -0.000050405 -0.000057155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793598 RMS 0.000206773 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025582797 at pt 95 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 = 11.83820 # 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 -2.970060 -1.071917 -0.202316 2 6 0 -1.690657 -1.558718 0.073958 3 6 0 -0.633605 -0.664813 0.303427 4 6 0 -0.872797 0.723792 0.254347 5 6 0 -2.156931 1.203154 -0.027119 6 6 0 -3.204562 0.306595 -0.253072 7 1 0 0.856799 -2.235979 0.423754 8 1 0 -3.788234 -1.768795 -0.380315 9 1 0 -1.515553 -2.632070 0.113132 10 6 0 0.736095 -1.150610 0.592139 11 6 0 0.290870 1.654743 0.448854 12 1 0 -2.340498 2.275914 -0.075459 13 1 0 -4.202873 0.681201 -0.472447 14 1 0 0.678548 1.636909 1.485250 15 16 0 1.963927 -0.271012 -0.465369 16 8 0 1.336061 1.294722 -0.461397 17 8 0 3.199656 -0.312918 0.314708 18 1 0 0.069930 2.703231 0.163855 19 1 0 0.994788 -1.003472 1.661881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424981 1.403239 0.000000 4 C 2.798504 2.431314 1.409911 0.000000 5 C 2.422359 2.802778 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804130 2.422530 1.397284 7 H 4.048686 2.659055 2.168950 3.432266 4.594942 8 H 1.089372 2.156461 3.411446 3.887873 3.408575 9 H 2.156195 1.088247 2.164289 3.419779 3.891013 10 C 3.791166 2.514794 1.481698 2.493195 3.780646 11 C 4.300274 3.793853 2.501228 1.502872 2.534208 12 H 3.408873 3.892174 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892738 3.408731 2.157923 14 H 4.847470 4.221008 2.901099 2.180729 3.242737 15 S 5.005485 3.912166 2.737389 3.091057 4.398488 16 O 4.920445 4.194012 2.881721 2.391089 3.521075 17 O 6.237691 5.052241 3.849396 4.202772 5.577485 18 H 4.860799 4.612153 3.443569 2.194334 2.691767 19 H 4.381773 3.168818 2.147498 2.907313 4.201815 6 7 8 9 10 6 C 0.000000 7 H 4.839156 0.000000 8 H 2.159655 4.737206 0.000000 9 H 3.409195 2.425166 2.480688 0.000000 10 C 4.285627 1.104966 4.668765 2.737534 0.000000 11 C 3.811593 3.931746 5.389547 4.663973 2.844075 12 H 2.157862 5.552396 4.306803 4.980403 4.653190 13 H 1.088614 5.908756 2.486543 4.306084 5.374223 14 H 4.457582 4.019678 5.918725 4.992091 2.927665 15 S 5.204995 2.424328 5.944573 4.244531 1.843797 16 O 4.651564 3.671380 5.970771 4.886868 2.729385 17 O 6.459116 3.032991 7.171697 5.258545 2.616836 18 H 4.079214 5.008244 5.931321 5.566127 3.934374 19 H 4.797693 1.752448 5.256765 3.369387 1.110369 11 12 13 14 15 11 C 0.000000 12 H 2.754061 0.000000 13 H 4.689382 2.483777 0.000000 14 H 1.106676 3.458147 5.345487 0.000000 15 S 2.709882 5.016666 6.239886 3.016170 0.000000 16 O 1.431990 3.824758 5.572819 2.082991 1.686937 17 O 3.514360 6.127609 7.510348 3.395288 1.461952 18 H 1.108768 2.459682 4.769731 1.803758 3.581798 19 H 3.005502 4.989675 5.865932 2.665112 2.449678 16 17 18 19 16 O 0.000000 17 O 2.580665 0.000000 18 H 1.994474 4.349149 0.000000 19 H 3.147455 2.674544 4.103546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913773 0.6959534 0.5721213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651772294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000134 -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) = -0.783313192176E-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=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 -0.000099627 0.000070456 0.000149076 2 6 -0.000104294 0.000022465 -0.000163921 3 6 -0.000011082 -0.000041859 -0.000240448 4 6 -0.000006312 -0.000034266 -0.000084400 5 6 -0.000011037 0.000008992 0.000229864 6 6 -0.000096126 0.000071326 0.000354974 7 1 -0.000008634 0.000018763 -0.000057367 8 1 -0.000009555 0.000009877 0.000019943 9 1 -0.000012961 0.000007212 -0.000027449 10 6 0.000002784 -0.000184183 -0.000373259 11 6 0.000054189 -0.000063550 -0.000243514 12 1 0.000003798 -0.000003657 0.000032241 13 1 0.000005300 0.000003494 0.000055172 14 1 0.000013401 -0.000001809 -0.000027774 15 16 0.000656162 -0.000003679 0.000202704 16 8 -0.000080529 -0.000205496 -0.000468061 17 8 -0.000286339 0.000379623 0.000720903 18 1 0.000004276 -0.000006390 -0.000022172 19 1 -0.000013413 -0.000047318 -0.000056512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720903 RMS 0.000190939 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028090907 at pt 143 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 = 12.10750 # 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 -2.973887 -1.069782 -0.197672 2 6 0 -1.693185 -1.558413 0.068899 3 6 0 -0.633831 -0.666310 0.295675 4 6 0 -0.872170 0.722526 0.251785 5 6 0 -2.157790 1.203842 -0.019902 6 6 0 -3.207738 0.309094 -0.241736 7 1 0 0.854015 -2.240298 0.400926 8 1 0 -3.793666 -1.765421 -0.373071 9 1 0 -1.518796 -2.632057 0.103137 10 6 0 0.735426 -1.156308 0.579886 11 6 0 0.292674 1.652977 0.441126 12 1 0 -2.340656 2.276924 -0.063579 13 1 0 -4.207233 0.685262 -0.452843 14 1 0 0.684030 1.636534 1.476149 15 16 0 1.970682 -0.271049 -0.463999 16 8 0 1.333953 1.290222 -0.472685 17 8 0 3.195645 -0.303936 0.333756 18 1 0 0.071395 2.701134 0.155244 19 1 0 0.992073 -1.020344 1.651815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425292 1.403390 0.000000 4 C 2.798499 2.431089 1.409822 0.000000 5 C 2.422186 2.802462 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804500 2.422678 1.397202 7 H 4.047378 2.657713 2.168457 3.432243 4.594580 8 H 1.089364 2.156435 3.411718 3.887861 3.408422 9 H 2.156033 1.088254 2.164346 3.419569 3.890704 10 C 3.790922 2.514149 1.481803 2.494401 3.781634 11 C 4.300221 3.794102 2.501731 1.502814 2.533583 12 H 3.408725 3.891860 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893099 3.408890 2.157911 14 H 4.848318 4.223646 2.904026 2.180880 3.240576 15 S 5.015742 3.919847 2.741683 3.095375 4.406451 16 O 4.919629 4.191849 2.879335 2.390422 3.522037 17 O 6.239557 5.054159 3.846772 4.196125 5.572947 18 H 4.859846 4.611392 3.443363 2.194203 2.691064 19 H 4.376287 3.163186 2.146630 2.910856 4.202770 6 7 8 9 10 6 C 0.000000 7 H 4.838415 0.000000 8 H 2.159670 4.735559 0.000000 9 H 3.409081 2.423300 2.480497 0.000000 10 C 4.286142 1.105045 4.668171 2.736173 0.000000 11 C 3.811195 3.933740 5.389483 4.664458 2.847344 12 H 2.157759 5.552205 4.306690 4.980095 4.654397 13 H 1.088604 5.907965 2.486614 4.305974 5.374736 14 H 4.456353 4.026764 5.919685 4.995846 2.933582 15 S 5.215554 2.423423 5.955595 4.251171 1.843701 16 O 4.652194 3.668530 5.969871 4.884058 2.729771 17 O 6.458352 3.039283 7.175375 5.263011 2.615300 18 H 4.078255 5.009053 5.930256 5.565461 3.937146 19 H 4.794930 1.752733 5.249628 3.361619 1.110579 11 12 13 14 15 11 C 0.000000 12 H 2.752901 0.000000 13 H 4.688797 2.483752 0.000000 14 H 1.106663 3.453923 5.343256 0.000000 15 S 2.708660 5.023956 6.251503 3.009738 0.000000 16 O 1.432098 3.826709 5.574147 2.083336 1.686140 17 O 3.502610 6.121221 7.509984 3.373233 1.462200 18 H 1.108750 2.458826 4.768665 1.803742 3.581149 19 H 3.016881 4.992157 5.862718 2.680439 2.448630 16 17 18 19 16 O 0.000000 17 O 2.580229 0.000000 18 H 1.994748 4.338577 0.000000 19 H 3.157389 2.665756 4.115431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958441 0.6951078 0.5715249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614427549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.784271941513E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-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 -0.000086506 0.000064260 0.000138136 2 6 -0.000096650 0.000021961 -0.000149529 3 6 -0.000009090 -0.000038084 -0.000220368 4 6 -0.000005785 -0.000031137 -0.000079222 5 6 -0.000004497 0.000005840 0.000210859 6 6 -0.000082919 0.000063426 0.000326518 7 1 -0.000008018 0.000021212 -0.000052855 8 1 -0.000008083 0.000009064 0.000018478 9 1 -0.000012267 0.000007277 -0.000025080 10 6 0.000005336 -0.000171253 -0.000344537 11 6 0.000049663 -0.000057442 -0.000226597 12 1 0.000004299 -0.000004062 0.000029573 13 1 0.000006872 0.000002381 0.000050897 14 1 0.000011955 -0.000001112 -0.000025829 15 16 0.000600485 -0.000001792 0.000201824 16 8 -0.000066663 -0.000189782 -0.000424186 17 8 -0.000289004 0.000349457 0.000649034 18 1 0.000003894 -0.000006014 -0.000021053 19 1 -0.000013024 -0.000044201 -0.000056064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649034 RMS 0.000175260 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031105150 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37679 # 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 -2.977619 -1.067672 -0.192970 2 6 0 -1.695682 -1.558103 0.063887 3 6 0 -0.634026 -0.667804 0.287907 4 6 0 -0.871466 0.721250 0.249160 5 6 0 -2.158516 1.204488 -0.012704 6 6 0 -3.210761 0.311545 -0.230366 7 1 0 0.851237 -2.244512 0.377720 8 1 0 -3.798992 -1.762076 -0.365739 9 1 0 -1.522048 -2.632022 0.093215 10 6 0 0.734775 -1.162054 0.567500 11 6 0 0.294488 1.651265 0.433291 12 1 0 -2.340646 2.277877 -0.051734 13 1 0 -4.211379 0.689251 -0.433187 14 1 0 0.689392 1.636394 1.466981 15 16 0 1.977340 -0.271061 -0.462553 16 8 0 1.332011 1.285732 -0.483841 17 8 0 3.191227 -0.294924 0.352718 18 1 0 0.072836 2.699037 0.146345 19 1 0 0.989349 -1.037514 1.641527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425606 1.403542 0.000000 4 C 2.798500 2.430865 1.409733 0.000000 5 C 2.422011 2.802140 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804870 2.422830 1.397120 7 H 4.046081 2.656396 2.167967 3.432196 4.594196 8 H 1.089357 2.156408 3.411992 3.887854 3.408268 9 H 2.155871 1.088261 2.164404 3.419358 3.890388 10 C 3.790658 2.513484 1.481915 2.495633 3.782629 11 C 4.300175 3.794374 2.502270 1.502758 2.532932 12 H 3.408574 3.891540 3.421248 2.161507 1.089431 13 H 2.160242 3.409753 3.893460 3.409053 2.157898 14 H 4.849163 4.226353 2.907056 2.181021 3.238300 15 S 5.025822 3.927430 2.745875 3.099502 4.414172 16 O 4.918946 4.189788 2.877012 2.389820 3.523116 17 O 6.240960 5.055781 3.843930 4.189130 5.567900 18 H 4.858859 4.610607 3.443154 2.194065 2.690336 19 H 4.370712 3.157428 2.145768 2.914544 4.203820 6 7 8 9 10 6 C 0.000000 7 H 4.837667 0.000000 8 H 2.159686 4.733930 0.000000 9 H 3.408965 2.421485 2.480306 0.000000 10 C 4.286647 1.105122 4.667547 2.734777 0.000000 11 C 3.810782 3.935751 5.389426 4.664976 2.850724 12 H 2.157654 5.551985 4.306575 4.979781 4.655618 13 H 1.088593 5.907166 2.486688 4.305863 5.375234 14 H 4.455043 4.034119 5.920645 4.999708 2.939802 15 S 5.225872 2.422535 5.966449 4.257785 1.843596 16 O 4.652964 3.665522 5.969109 4.881336 2.730140 17 O 6.457031 3.045829 7.178570 5.267289 2.613848 18 H 4.077260 5.009802 5.929149 5.564771 3.939995 19 H 4.792168 1.753034 5.242358 3.353631 1.110789 11 12 13 14 15 11 C 0.000000 12 H 2.751694 0.000000 13 H 4.688187 2.483724 0.000000 14 H 1.106656 3.449510 5.340906 0.000000 15 S 2.707373 5.030990 6.262852 3.003381 0.000000 16 O 1.432201 3.828769 5.575619 2.083659 1.685381 17 O 3.490737 6.114286 7.508983 3.351232 1.462449 18 H 1.108735 2.457948 4.767557 1.803727 3.580416 19 H 3.028564 4.994779 5.859500 2.696335 2.447596 16 17 18 19 16 O 0.000000 17 O 2.579726 0.000000 18 H 1.995016 4.327904 0.000000 19 H 3.167346 2.657204 4.127636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000219 0.6943138 0.5709732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591889324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785147822752E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074158 0.000057949 0.000127850 2 6 -0.000089389 0.000021411 -0.000134842 3 6 -0.000007340 -0.000034490 -0.000200615 4 6 -0.000005752 -0.000028001 -0.000074345 5 6 0.000001219 0.000002768 0.000191280 6 6 -0.000070693 0.000055789 0.000298058 7 1 -0.000007415 0.000023824 -0.000048275 8 1 -0.000006648 0.000008264 0.000017132 9 1 -0.000011584 0.000007292 -0.000022659 10 6 0.000007778 -0.000158271 -0.000316049 11 6 0.000044821 -0.000051473 -0.000209173 12 1 0.000004709 -0.000004407 0.000026828 13 1 0.000008341 0.000001317 0.000046624 14 1 0.000010494 -0.000000503 -0.000023807 15 16 0.000546716 0.000000456 0.000199995 16 8 -0.000053251 -0.000173333 -0.000380580 17 8 -0.000288679 0.000318089 0.000578192 18 1 0.000003497 -0.000005644 -0.000019814 19 1 -0.000012667 -0.000041035 -0.000055799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578192 RMS 0.000159781 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034768725 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64609 # 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 -2.981263 -1.065591 -0.188183 2 6 0 -1.698153 -1.557791 0.058940 3 6 0 -0.634191 -0.669294 0.280115 4 6 0 -0.870687 0.719962 0.246455 5 6 0 -2.159109 1.205088 -0.005548 6 6 0 -3.213635 0.313941 -0.218965 7 1 0 0.848463 -2.248608 0.354089 8 1 0 -3.804223 -1.758765 -0.358266 9 1 0 -1.525317 -2.631968 0.083403 10 6 0 0.734140 -1.167846 0.554958 11 6 0 0.296302 1.649613 0.425350 12 1 0 -2.340468 2.278768 -0.039965 13 1 0 -4.215317 0.693161 -0.413483 14 1 0 0.694604 1.636491 1.457759 15 16 0 1.983909 -0.271037 -0.461030 16 8 0 1.330250 1.281271 -0.494843 17 8 0 3.186406 -0.285913 0.371593 18 1 0 0.074242 2.696943 0.137161 19 1 0 0.986617 -1.055006 1.630986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425923 1.403696 0.000000 4 C 2.798507 2.430642 1.409644 0.000000 5 C 2.421833 2.801809 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805239 2.422989 1.397037 7 H 4.044797 2.655107 2.167479 3.432123 4.593783 8 H 1.089349 2.156382 3.412270 3.887854 3.408113 9 H 2.155707 1.088268 2.164461 3.419146 3.890064 10 C 3.790373 2.512795 1.482032 2.496891 3.783632 11 C 4.300137 3.794673 2.502846 1.502703 2.532256 12 H 3.408420 3.891213 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893819 3.409221 2.157886 14 H 4.849987 4.229116 2.910186 2.181151 3.235901 15 S 5.035741 3.934931 2.749972 3.103438 4.421652 16 O 4.918429 4.187860 2.874768 2.389291 3.524321 17 O 6.241905 5.057108 3.840873 4.181799 5.562360 18 H 4.857841 4.609801 3.442944 2.193921 2.689583 19 H 4.365038 3.151526 2.144911 2.918393 4.204980 6 7 8 9 10 6 C 0.000000 7 H 4.836909 0.000000 8 H 2.159702 4.732323 0.000000 9 H 3.408846 2.419725 2.480115 0.000000 10 C 4.287141 1.105198 4.666894 2.733342 0.000000 11 C 3.810357 3.937776 5.389378 4.665528 2.854220 12 H 2.157546 5.551729 4.306457 4.979460 4.656855 13 H 1.088582 5.906356 2.486763 4.305750 5.375718 14 H 4.453636 4.041751 5.921584 5.003663 2.946340 15 S 5.235958 2.421661 5.977153 4.264395 1.843480 16 O 4.653894 3.662355 5.968525 4.878737 2.730495 17 O 6.455161 3.052614 7.181287 5.271371 2.612477 18 H 4.076231 5.010484 5.928008 5.564061 3.942920 19 H 4.789411 1.753351 5.234935 3.345390 1.110997 11 12 13 14 15 11 C 0.000000 12 H 2.750438 0.000000 13 H 4.687552 2.483692 0.000000 14 H 1.106655 3.444904 5.338421 0.000000 15 S 2.706027 5.037761 6.273941 2.997119 0.000000 16 O 1.432298 3.830938 5.577258 2.083958 1.684658 17 O 3.478771 6.106824 7.507358 3.329334 1.462697 18 H 1.108722 2.457045 4.766410 1.803715 3.579605 19 H 3.040568 4.997562 5.856284 2.712828 2.446575 16 17 18 19 16 O 0.000000 17 O 2.579164 0.000000 18 H 1.995273 4.317170 0.000000 19 H 3.177330 2.648895 4.140177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039051 0.6935692 0.5704634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581911656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.785941500341E-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=9.44D-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=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-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 -0.000062474 0.000051599 0.000117916 2 6 -0.000082413 0.000020836 -0.000120106 3 6 -0.000005779 -0.000031044 -0.000181112 4 6 -0.000006179 -0.000024862 -0.000069538 5 6 0.000006123 -0.000000153 0.000171483 6 6 -0.000059371 0.000048477 0.000269635 7 1 -0.000006828 0.000026582 -0.000043595 8 1 -0.000005247 0.000007478 0.000015856 9 1 -0.000010901 0.000007253 -0.000020228 10 6 0.000010119 -0.000145251 -0.000287586 11 6 0.000039799 -0.000045684 -0.000191291 12 1 0.000005027 -0.000004693 0.000024053 13 1 0.000009700 0.000000307 0.000042351 14 1 0.000009054 0.000000018 -0.000021736 15 16 0.000494697 0.000002759 0.000197225 16 8 -0.000040637 -0.000156506 -0.000337753 17 8 -0.000285457 0.000285970 0.000508575 18 1 0.000003099 -0.000005284 -0.000018460 19 1 -0.000012333 -0.000037801 -0.000055689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508575 RMS 0.000144554 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039263188 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91539 # 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 -2.984824 -1.063545 -0.183289 2 6 0 -1.700603 -1.557479 0.054077 3 6 0 -0.634327 -0.670780 0.272294 4 6 0 -0.869836 0.718664 0.243654 5 6 0 -2.159573 1.205640 0.001542 6 6 0 -3.216363 0.316279 -0.207535 7 1 0 0.845694 -2.252572 0.329993 8 1 0 -3.809368 -1.755498 -0.350606 9 1 0 -1.528605 -2.631898 0.073735 10 6 0 0.733520 -1.173683 0.542238 11 6 0 0.298108 1.648023 0.417307 12 1 0 -2.340126 2.279597 -0.028311 13 1 0 -4.219049 0.696987 -0.393739 14 1 0 0.699643 1.636828 1.448492 15 16 0 1.990390 -0.270970 -0.459430 16 8 0 1.328683 1.276858 -0.505672 17 8 0 3.181184 -0.276930 0.390380 18 1 0 0.075601 2.694856 0.127696 19 1 0 0.983875 -1.072841 1.620167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426243 1.403851 0.000000 4 C 2.798521 2.430420 1.409553 0.000000 5 C 2.421653 2.801471 2.433235 1.399709 0.000000 6 C 1.399327 2.424241 2.805608 2.423154 1.396954 7 H 4.043527 2.653849 2.166992 3.432017 4.593336 8 H 1.089342 2.156355 3.412550 3.887861 3.407956 9 H 2.155543 1.088276 2.164518 3.418934 3.889734 10 C 3.790066 2.512082 1.482156 2.498176 3.784643 11 C 4.300111 3.795000 2.503460 1.502650 2.531553 12 H 3.408262 3.890878 3.421234 2.161534 1.089438 13 H 2.160341 3.409652 3.894177 3.409394 2.157873 14 H 4.850775 4.231923 2.913413 2.181267 3.233373 15 S 5.045511 3.942363 2.753980 3.107184 4.428890 16 O 4.918105 4.186091 2.872618 2.388840 3.525659 17 O 6.242396 5.058137 3.837602 4.174147 5.556338 18 H 4.856798 4.608977 3.442733 2.193771 2.688807 19 H 4.359255 3.145462 2.144059 2.922417 4.206267 6 7 8 9 10 6 C 0.000000 7 H 4.836140 0.000000 8 H 2.159718 4.730740 0.000000 9 H 3.408723 2.418027 2.479924 0.000000 10 C 4.287625 1.105274 4.666209 2.731866 0.000000 11 C 3.809918 3.939811 5.389341 4.666116 2.857834 12 H 2.157436 5.551431 4.306336 4.979132 4.658108 13 H 1.088572 5.905532 2.486841 4.305635 5.376188 14 H 4.452121 4.049667 5.922483 5.007700 2.953205 15 S 5.245816 2.420798 5.987725 4.271015 1.843354 16 O 4.655002 3.659028 5.968148 4.876287 2.730840 17 O 6.452752 3.059627 7.183525 5.275249 2.611185 18 H 4.075173 5.011088 5.926837 5.563334 3.945922 19 H 4.786664 1.753683 5.227345 3.336864 1.111205 11 12 13 14 15 11 C 0.000000 12 H 2.749135 0.000000 13 H 4.686894 2.483655 0.000000 14 H 1.106661 3.440101 5.335789 0.000000 15 S 2.704629 5.044266 6.284774 2.990967 0.000000 16 O 1.432389 3.833212 5.579078 2.084233 1.683973 17 O 3.466741 6.098852 7.505119 3.307585 1.462943 18 H 1.108712 2.456117 4.765227 1.803705 3.578723 19 H 3.052908 5.000530 5.853078 2.729939 2.445566 16 17 18 19 16 O 0.000000 17 O 2.578552 0.000000 18 H 1.995517 4.306410 0.000000 19 H 3.187345 2.640837 4.153068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074874 0.6928722 0.5699928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582641747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.786653869279E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051377 0.000045283 0.000108068 2 6 -0.000075643 0.000020251 -0.000105532 3 6 -0.000004385 -0.000027750 -0.000161792 4 6 -0.000007011 -0.000021701 -0.000064620 5 6 0.000010243 -0.000002876 0.000151770 6 6 -0.000048913 0.000041534 0.000241333 7 1 -0.000006257 0.000029475 -0.000038785 8 1 -0.000003873 0.000006711 0.000014607 9 1 -0.000010211 0.000007171 -0.000017815 10 6 0.000012371 -0.000132218 -0.000259027 11 6 0.000034710 -0.000040115 -0.000173038 12 1 0.000005255 -0.000004920 0.000021287 13 1 0.000010945 -0.000000641 0.000038094 14 1 0.000007661 0.000000445 -0.000019647 15 16 0.000444377 0.000004842 0.000193565 16 8 -0.000029083 -0.000139614 -0.000296103 17 8 -0.000279499 0.000253541 0.000440349 18 1 0.000002711 -0.000004939 -0.000016995 19 1 -0.000012021 -0.000034481 -0.000055716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444377 RMS 0.000129643 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044860405 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18469 # 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 -2.988304 -1.061539 -0.178268 2 6 0 -1.703033 -1.557170 0.049314 3 6 0 -0.634436 -0.672261 0.264439 4 6 0 -0.868917 0.717356 0.240748 5 6 0 -2.159910 1.206143 0.008551 6 6 0 -3.218947 0.318555 -0.196082 7 1 0 0.842931 -2.256387 0.305398 8 1 0 -3.814429 -1.752280 -0.342724 9 1 0 -1.531914 -2.631813 0.064243 10 6 0 0.732917 -1.179563 0.529324 11 6 0 0.299900 1.646500 0.409165 12 1 0 -2.339621 2.280361 -0.016803 13 1 0 -4.222576 0.700723 -0.373965 14 1 0 0.704490 1.637407 1.439190 15 16 0 1.996787 -0.270852 -0.457752 16 8 0 1.327318 1.272509 -0.516316 17 8 0 3.175566 -0.268004 0.409077 18 1 0 0.076904 2.692778 0.117956 19 1 0 0.981124 -1.091036 1.609041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426566 1.404009 0.000000 4 C 2.798544 2.430199 1.409461 0.000000 5 C 2.421470 2.801124 2.433300 1.399818 0.000000 6 C 1.399347 2.424162 2.805975 2.423325 1.396870 7 H 4.042271 2.652623 2.166505 3.431873 4.592851 8 H 1.089335 2.156329 3.412834 3.887876 3.407798 9 H 2.155376 1.088284 2.164576 3.418722 3.889394 10 C 3.789736 2.511343 1.482286 2.499490 3.785663 11 C 4.300098 3.795357 2.504114 1.502600 2.530825 12 H 3.408101 3.890535 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894534 3.409572 2.157859 14 H 4.851516 4.234766 2.916733 2.181367 3.230713 15 S 5.055139 3.949734 2.757902 3.110742 4.435886 16 O 4.917993 4.184501 2.870573 2.388470 3.527131 17 O 6.242433 5.058864 3.834118 4.166186 5.549850 18 H 4.855733 4.608139 3.442521 2.193615 2.688009 19 H 4.353356 3.139224 2.143213 2.926630 4.207695 6 7 8 9 10 6 C 0.000000 7 H 4.835355 0.000000 8 H 2.159736 4.729184 0.000000 9 H 3.408596 2.416399 2.479733 0.000000 10 C 4.288100 1.105349 4.665492 2.730346 0.000000 11 C 3.809468 3.941850 5.389318 4.666742 2.861568 12 H 2.157322 5.551084 4.306213 4.978797 4.659380 13 H 1.088561 5.904692 2.486922 4.305518 5.376645 14 H 4.450488 4.057867 5.923328 5.011808 2.960403 15 S 5.255450 2.419945 5.998173 4.277657 1.843216 16 O 4.656297 3.655537 5.968001 4.874011 2.731178 17 O 6.449811 3.066856 7.185283 5.278908 2.609968 18 H 4.074087 5.011603 5.925642 5.562594 3.949000 19 H 4.783933 1.754032 5.219574 3.328026 1.111411 11 12 13 14 15 11 C 0.000000 12 H 2.747781 0.000000 13 H 4.686212 2.483615 0.000000 14 H 1.106673 3.435101 5.333000 0.000000 15 S 2.703185 5.050501 6.295351 2.984940 0.000000 16 O 1.432471 3.835587 5.581087 2.084482 1.683324 17 O 3.454675 6.090388 7.502272 3.286021 1.463189 18 H 1.108705 2.455166 4.764011 1.803699 3.577777 19 H 3.065595 5.003703 5.849890 2.747686 2.444568 16 17 18 19 16 O 0.000000 17 O 2.577896 0.000000 18 H 1.995746 4.295659 0.000000 19 H 3.197396 2.633035 4.166317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107624 0.6922216 0.5695597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592603494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.787286061541E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-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 -0.000040812 0.000039062 0.000098118 2 6 -0.000069050 0.000019666 -0.000091308 3 6 -0.000003121 -0.000024590 -0.000142638 4 6 -0.000008191 -0.000018541 -0.000059444 5 6 0.000013595 -0.000005366 0.000132383 6 6 -0.000039283 0.000035011 0.000213255 7 1 -0.000005704 0.000032488 -0.000033825 8 1 -0.000002528 0.000005970 0.000013347 9 1 -0.000009512 0.000007050 -0.000015458 10 6 0.000014529 -0.000119215 -0.000230286 11 6 0.000029648 -0.000034814 -0.000154506 12 1 0.000005395 -0.000005091 0.000018564 13 1 0.000012072 -0.000001524 0.000033867 14 1 0.000006336 0.000000782 -0.000017566 15 16 0.000395732 0.000006487 0.000189045 16 8 -0.000018772 -0.000122924 -0.000255955 17 8 -0.000270949 0.000221224 0.000373701 18 1 0.000002343 -0.000004613 -0.000015433 19 1 -0.000011730 -0.000031061 -0.000055861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395732 RMS 0.000115116 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051946995 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45399 # 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 -2.991706 -1.059576 -0.173107 2 6 0 -1.705442 -1.556865 0.044668 3 6 0 -0.634519 -0.673735 0.256551 4 6 0 -0.867932 0.716041 0.237731 5 6 0 -2.160123 1.206596 0.015462 6 6 0 -3.221388 0.320766 -0.184612 7 1 0 0.840171 -2.260037 0.280275 8 1 0 -3.819406 -1.749119 -0.334592 9 1 0 -1.535242 -2.631717 0.054952 10 6 0 0.732329 -1.185481 0.516201 11 6 0 0.301673 1.645048 0.400930 12 1 0 -2.338958 2.281061 -0.005466 13 1 0 -4.225899 0.704364 -0.354173 14 1 0 0.709132 1.638230 1.429860 15 16 0 2.003101 -0.270678 -0.455997 16 8 0 1.326162 1.268237 -0.526765 17 8 0 3.169554 -0.259157 0.427680 18 1 0 0.078145 2.690713 0.107947 19 1 0 0.978368 -1.109605 1.597587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426892 1.404169 0.000000 4 C 2.798575 2.429980 1.409366 0.000000 5 C 2.421285 2.800768 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806340 2.423504 1.396785 7 H 4.041032 2.651435 2.166017 3.431686 4.592323 8 H 1.089327 2.156303 3.413122 3.887900 3.407639 9 H 2.155209 1.088293 2.164634 3.418508 3.889046 10 C 3.789384 2.510577 1.482422 2.500833 3.786693 11 C 4.300099 3.795745 2.504806 1.502551 2.530072 12 H 3.407937 3.890184 3.421196 2.161562 1.089447 13 H 2.160441 3.409536 3.894888 3.409756 2.157846 14 H 4.852201 4.237636 2.920142 2.181452 3.227918 15 S 5.064630 3.957048 2.761742 3.114113 4.442639 16 O 4.918106 4.183104 2.868642 2.388183 3.528738 17 O 6.242014 5.059282 3.830422 4.157930 5.542906 18 H 4.854651 4.607288 3.442308 2.193452 2.687192 19 H 4.347337 3.132800 2.142373 2.931043 4.209279 6 7 8 9 10 6 C 0.000000 7 H 4.834555 0.000000 8 H 2.159755 4.727659 0.000000 9 H 3.408465 2.414851 2.479542 0.000000 10 C 4.288565 1.105424 4.664742 2.728777 0.000000 11 C 3.809007 3.943885 5.389308 4.667406 2.865423 12 H 2.157205 5.550683 4.306088 4.978453 4.660670 13 H 1.088550 5.903835 2.487006 4.305399 5.377089 14 H 4.448732 4.066350 5.924109 5.015978 2.967937 15 S 5.264858 2.419101 6.008502 4.284325 1.843067 16 O 4.657787 3.651879 5.968101 4.871926 2.731510 17 O 6.446344 3.074292 7.186557 5.282336 2.608827 18 H 4.072979 5.012016 5.924428 5.561842 3.952152 19 H 4.781228 1.754395 5.211614 3.318852 1.111615 11 12 13 14 15 11 C 0.000000 12 H 2.746379 0.000000 13 H 4.685507 2.483569 0.000000 14 H 1.106692 3.429904 5.330048 0.000000 15 S 2.701701 5.056463 6.305673 2.979051 0.000000 16 O 1.432544 3.838055 5.583289 2.084707 1.682710 17 O 3.442595 6.081449 7.498826 3.264677 1.463432 18 H 1.108701 2.454193 4.762765 1.803696 3.576776 19 H 3.078639 5.007099 5.846729 2.766083 2.443580 16 17 18 19 16 O 0.000000 17 O 2.577207 0.000000 18 H 1.995957 4.284948 0.000000 19 H 3.207485 2.625498 4.179933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137235 0.6916168 0.5691627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610658953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.787839452819E-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=9.69D-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=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030774 0.000033007 0.000087927 2 6 -0.000062595 0.000019095 -0.000077596 3 6 -0.000001973 -0.000021584 -0.000123658 4 6 -0.000009669 -0.000015383 -0.000053942 5 6 0.000016223 -0.000007598 0.000113540 6 6 -0.000030464 0.000028925 0.000185512 7 1 -0.000005170 0.000035601 -0.000028701 8 1 -0.000001214 0.000005262 0.000012054 9 1 -0.000008802 0.000006897 -0.000013184 10 6 0.000016589 -0.000106299 -0.000201319 11 6 0.000024696 -0.000029815 -0.000135805 12 1 0.000005452 -0.000005208 0.000015920 13 1 0.000013080 -0.000002337 0.000029685 14 1 0.000005093 0.000001024 -0.000015515 15 16 0.000348786 0.000007536 0.000183706 16 8 -0.000009825 -0.000106673 -0.000217548 17 8 -0.000259980 0.000189398 0.000308815 18 1 0.000002002 -0.000004311 -0.000013784 19 1 -0.000011456 -0.000027536 -0.000056108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348786 RMS 0.000101054 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061102849 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.72329 # 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 -2.995025 -1.057661 -0.167796 2 6 0 -1.707830 -1.556565 0.040151 3 6 0 -0.634576 -0.675198 0.248631 4 6 0 -0.866883 0.714721 0.234599 5 6 0 -2.160214 1.206999 0.022266 6 6 0 -3.223685 0.322908 -0.173130 7 1 0 0.837417 -2.263501 0.254604 8 1 0 -3.824296 -1.746020 -0.326193 9 1 0 -1.538585 -2.631612 0.045888 10 6 0 0.731757 -1.191432 0.502859 11 6 0 0.303420 1.643671 0.392604 12 1 0 -2.338140 2.281696 0.005677 13 1 0 -4.229018 0.707907 -0.334378 14 1 0 0.713558 1.639298 1.420511 15 16 0 2.009331 -0.270446 -0.454164 16 8 0 1.325216 1.264053 -0.537013 17 8 0 3.163152 -0.250413 0.446187 18 1 0 0.079316 2.688664 0.097676 19 1 0 0.975609 -1.128555 1.585781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427222 1.404331 0.000000 4 C 2.798615 2.429762 1.409269 0.000000 5 C 2.421099 2.800403 2.433409 1.400045 0.000000 6 C 1.399388 2.423990 2.806704 2.423691 1.396699 7 H 4.039812 2.650289 2.165527 3.431450 4.591747 8 H 1.089320 2.156276 3.413414 3.887933 3.407479 9 H 2.155040 1.088302 2.164692 3.418295 3.888690 10 C 3.789007 2.509782 1.482564 2.502205 3.787734 11 C 4.300114 3.796164 2.505538 1.502506 2.529293 12 H 3.407771 3.889824 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895239 3.409946 2.157832 14 H 4.852824 4.240526 2.923639 2.181519 3.224987 15 S 5.073982 3.964308 2.765500 3.117300 4.449150 16 O 4.918452 4.181911 2.866831 2.387981 3.530478 17 O 6.241136 5.059385 3.826515 4.149390 5.535520 18 H 4.853556 4.606428 3.442093 2.193284 2.686357 19 H 4.341197 3.126181 2.141541 2.935666 4.211030 6 7 8 9 10 6 C 0.000000 7 H 4.833738 0.000000 8 H 2.159775 4.726169 0.000000 9 H 3.408331 2.413390 2.479352 0.000000 10 C 4.289022 1.105499 4.663959 2.727159 0.000000 11 C 3.808535 3.945908 5.389315 4.668109 2.869396 12 H 2.157085 5.550220 4.305961 4.978102 4.661982 13 H 1.088539 5.902959 2.487092 4.305277 5.377521 14 H 4.446849 4.075110 5.924819 5.020200 2.975810 15 S 5.274041 2.418265 6.018712 4.291022 1.842906 16 O 4.659471 3.648047 5.968456 4.870045 2.731837 17 O 6.442356 3.081928 7.187339 5.285517 2.607760 18 H 4.071849 5.012313 5.923198 5.561081 3.955375 19 H 4.778554 1.754774 5.203459 3.309323 1.111817 11 12 13 14 15 11 C 0.000000 12 H 2.744927 0.000000 13 H 4.684778 2.483520 0.000000 14 H 1.106718 3.424514 5.326930 0.000000 15 S 2.700184 5.062153 6.315736 2.973307 0.000000 16 O 1.432608 3.840610 5.585685 2.084907 1.682132 17 O 3.430524 6.072054 7.494787 3.243582 1.463672 18 H 1.108700 2.453198 4.761493 1.803698 3.575726 19 H 3.092045 5.010735 5.843606 2.785138 2.442602 16 17 18 19 16 O 0.000000 17 O 2.576490 0.000000 18 H 1.996150 4.274304 0.000000 19 H 3.217616 2.618235 4.193919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163647 0.6910573 0.5688007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635977416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.788315657476E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021267 0.000027187 0.000077414 2 6 -0.000056269 0.000018545 -0.000064539 3 6 -0.000000925 -0.000018748 -0.000104902 4 6 -0.000011399 -0.000012241 -0.000048072 5 6 0.000018169 -0.000009557 0.000095417 6 6 -0.000022444 0.000023290 0.000158222 7 1 -0.000004656 0.000038792 -0.000023405 8 1 0.000000063 0.000004590 0.000010712 9 1 -0.000008084 0.000006718 -0.000011013 10 6 0.000018546 -0.000093538 -0.000172133 11 6 0.000019918 -0.000025158 -0.000117040 12 1 0.000005431 -0.000005278 0.000013379 13 1 0.000013964 -0.000003078 0.000025570 14 1 0.000003942 0.000001173 -0.000013516 15 16 0.000303591 0.000007885 0.000177597 16 8 -0.000002310 -0.000091048 -0.000181064 17 8 -0.000246765 0.000158404 0.000245873 18 1 0.000001695 -0.000004037 -0.000012061 19 1 -0.000011201 -0.000023901 -0.000056441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303591 RMS 0.000087553 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073226003 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.99258 # 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 -2.998261 -1.055798 -0.162328 2 6 0 -1.710194 -1.556273 0.035774 3 6 0 -0.634608 -0.676650 0.240682 4 6 0 -0.865775 0.713397 0.231352 5 6 0 -2.160186 1.207352 0.028952 6 6 0 -3.225840 0.324980 -0.161644 7 1 0 0.834666 -2.266760 0.228368 8 1 0 -3.829094 -1.742991 -0.317512 9 1 0 -1.541940 -2.631499 0.037070 10 6 0 0.731202 -1.197409 0.489289 11 6 0 0.305139 1.642371 0.384194 12 1 0 -2.337173 2.282268 0.016612 13 1 0 -4.231931 0.711348 -0.314594 14 1 0 0.717764 1.640613 1.411148 15 16 0 2.015478 -0.270154 -0.452251 16 8 0 1.324483 1.259968 -0.547057 17 8 0 3.156364 -0.241789 0.464594 18 1 0 0.080414 2.686634 0.087151 19 1 0 0.972850 -1.147892 1.573602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800029 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 4.038614 2.649188 2.165033 3.431158 4.591118 8 H 1.089312 2.156250 3.413709 3.887976 3.407318 9 H 2.154870 1.088312 2.164750 3.418081 3.888325 10 C 3.788608 2.508958 1.482711 2.503607 3.788788 11 C 4.300146 3.796615 2.506308 1.502462 2.528491 12 H 3.407601 3.889456 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895588 3.410142 2.157817 14 H 4.853380 4.243432 2.927219 2.181570 3.221922 15 S 5.083194 3.971511 2.769178 3.120305 4.455418 16 O 4.919034 4.180929 2.865145 2.387863 3.532346 17 O 6.239796 5.059164 3.822396 4.140578 5.527703 18 H 4.852450 4.605559 3.441876 2.193110 2.685507 19 H 4.334934 3.119362 2.140716 2.940506 4.212960 6 7 8 9 10 6 C 0.000000 7 H 4.832902 0.000000 8 H 2.159796 4.724720 0.000000 9 H 3.408192 2.412030 2.479163 0.000000 10 C 4.289471 1.105575 4.663141 2.725489 0.000000 11 C 3.808053 3.947909 5.389337 4.668850 2.873487 12 H 2.156961 5.549690 4.305832 4.977743 4.663315 13 H 1.088528 5.902063 2.487181 4.305154 5.377943 14 H 4.444837 4.084140 5.925451 5.024470 2.984021 15 S 5.282996 2.417435 6.028800 4.297744 1.842733 16 O 4.661349 3.644038 5.969071 4.868377 2.732160 17 O 6.437851 3.089756 7.187623 5.288436 2.606767 18 H 4.070702 5.012480 5.921958 5.560313 3.958666 19 H 4.775922 1.755168 5.195106 3.299423 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743428 0.000000 13 H 4.684028 2.483465 0.000000 14 H 1.106751 3.418931 5.323646 0.000000 15 S 2.698639 5.067569 6.325537 2.967718 0.000000 16 O 1.432662 3.843246 5.588270 2.085081 1.681587 17 O 3.418481 6.062219 7.490161 3.222759 1.463910 18 H 1.108702 2.452185 4.760197 1.803703 3.574636 19 H 3.105817 5.014626 5.840532 2.804857 2.441634 16 17 18 19 16 O 0.000000 17 O 2.575753 0.000000 18 H 1.996322 4.263754 0.000000 19 H 3.227790 2.611256 4.208274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186803 0.6905429 0.5684734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667993156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DA_Exo_TS_IRC_PM6.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) = -0.788716521807E-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=9.85D-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=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012304 0.000021645 0.000066558 2 6 -0.000050090 0.000018022 -0.000052254 3 6 0.000000031 -0.000016091 -0.000086409 4 6 -0.000013325 -0.000009140 -0.000041833 5 6 0.000019479 -0.000011239 0.000078139 6 6 -0.000015221 0.000018119 0.000131497 7 1 -0.000004160 0.000042039 -0.000017936 8 1 0.000001297 0.000003962 0.000009305 9 1 -0.000007358 0.000006518 -0.000008970 10 6 0.000020410 -0.000080993 -0.000142790 11 6 0.000015373 -0.000020878 -0.000098336 12 1 0.000005340 -0.000005304 0.000010951 13 1 0.000014725 -0.000003747 0.000021564 14 1 0.000002885 0.000001228 -0.000011582 15 16 0.000260148 0.000007517 0.000170756 16 8 0.000003777 -0.000076242 -0.000146619 17 8 -0.000231463 0.000128531 0.000185080 18 1 0.000001425 -0.000003792 -0.000010277 19 1 -0.000010969 -0.000020155 -0.000056844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260148 RMS 0.000074736 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089789558 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 14.26188 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 -0.07514 -14.26188 2 -0.07510 -13.99258 3 -0.07506 -13.72329 4 -0.07500 -13.45399 5 -0.07494 -13.18469 6 -0.07487 -12.91539 7 -0.07479 -12.64609 8 -0.07470 -12.37679 9 -0.07460 -12.10750 10 -0.07450 -11.83820 11 -0.07439 -11.56890 12 -0.07427 -11.29960 13 -0.07414 -11.03031 14 -0.07400 -10.76101 15 -0.07385 -10.49173 16 -0.07370 -10.22244 17 -0.07353 -9.95316 18 -0.07336 -9.68389 19 -0.07318 -9.41463 20 -0.07299 -9.14537 21 -0.07278 -8.87612 22 -0.07257 -8.60689 23 -0.07234 -8.33766 24 -0.07210 -8.06845 25 -0.07184 -7.79925 26 -0.07156 -7.53009 27 -0.07126 -7.26098 28 -0.07093 -6.99194 29 -0.07056 -6.72300 30 -0.07015 -6.45414 31 -0.06967 -6.18530 32 -0.06912 -5.91641 33 -0.06846 -5.64748 34 -0.06768 -5.37853 35 -0.06675 -5.10969 36 -0.06564 -4.84110 37 -0.06427 -4.57283 38 -0.06255 -4.30458 39 -0.06032 -4.03638 40 -0.05744 -3.76829 41 -0.05369 -3.49980 42 -0.04901 -3.23086 43 -0.04350 -2.96170 44 -0.03738 -2.69247 45 -0.03094 -2.42320 46 -0.02449 -2.15393 47 -0.01837 -1.88465 48 -0.01289 -1.61537 49 -0.00831 -1.34610 50 -0.00480 -1.07684 51 -0.00238 -0.80759 52 -0.00092 -0.53838 53 -0.00020 -0.26922 54 0.00000 0.00000 55 -0.00014 0.26922 56 -0.00050 0.53842 57 -0.00098 0.80766 58 -0.00151 1.07691 59 -0.00207 1.34617 60 -0.00262 1.61543 61 -0.00315 1.88470 62 -0.00365 2.15396 63 -0.00411 2.42323 64 -0.00454 2.69251 65 -0.00494 2.96178 66 -0.00531 3.23106 67 -0.00564 3.50035 68 -0.00595 3.76963 69 -0.00623 4.03892 70 -0.00649 4.30821 71 -0.00673 4.57750 72 -0.00695 4.84680 73 -0.00716 5.11609 74 -0.00734 5.38538 75 -0.00752 5.65468 76 -0.00768 5.92398 77 -0.00784 6.19328 78 -0.00798 6.46258 79 -0.00811 6.73188 80 -0.00823 7.00117 81 -0.00835 7.27047 82 -0.00846 7.53977 83 -0.00856 7.80906 84 -0.00865 8.07835 85 -0.00874 8.34764 86 -0.00882 8.61692 87 -0.00890 8.88620 88 -0.00897 9.15548 89 -0.00904 9.42475 90 -0.00910 9.69403 91 -0.00917 9.96330 92 -0.00922 10.23258 93 -0.00928 10.50186 94 -0.00933 10.77114 95 -0.00938 11.04042 96 -0.00943 11.30970 97 -0.00948 11.57898 98 -0.00952 11.84825 99 -0.00956 12.11752 -------------------------------------------------------------------------- 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 -2.998261 -1.055798 -0.162328 2 6 0 -1.710194 -1.556273 0.035774 3 6 0 -0.634608 -0.676650 0.240682 4 6 0 -0.865775 0.713397 0.231352 5 6 0 -2.160186 1.207352 0.028952 6 6 0 -3.225840 0.324980 -0.161644 7 1 0 0.834666 -2.266760 0.228368 8 1 0 -3.829094 -1.742991 -0.317512 9 1 0 -1.541940 -2.631499 0.037070 10 6 0 0.731202 -1.197409 0.489289 11 6 0 0.305139 1.642371 0.384194 12 1 0 -2.337173 2.282268 0.016612 13 1 0 -4.231931 0.711348 -0.314594 14 1 0 0.717764 1.640613 1.411148 15 16 0 2.015478 -0.270154 -0.452251 16 8 0 1.324483 1.259968 -0.547057 17 8 0 3.156364 -0.241789 0.464594 18 1 0 0.080414 2.686634 0.087151 19 1 0 0.972850 -1.147892 1.573602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800029 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 4.038614 2.649188 2.165033 3.431158 4.591118 8 H 1.089312 2.156250 3.413709 3.887976 3.407318 9 H 2.154870 1.088312 2.164750 3.418081 3.888325 10 C 3.788608 2.508958 1.482711 2.503607 3.788788 11 C 4.300146 3.796615 2.506308 1.502462 2.528491 12 H 3.407601 3.889456 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895588 3.410142 2.157817 14 H 4.853380 4.243432 2.927219 2.181570 3.221922 15 S 5.083194 3.971511 2.769178 3.120305 4.455418 16 O 4.919034 4.180929 2.865145 2.387863 3.532346 17 O 6.239796 5.059164 3.822396 4.140578 5.527703 18 H 4.852450 4.605559 3.441876 2.193110 2.685507 19 H 4.334934 3.119362 2.140716 2.940506 4.212960 6 7 8 9 10 6 C 0.000000 7 H 4.832902 0.000000 8 H 2.159796 4.724720 0.000000 9 H 3.408192 2.412030 2.479163 0.000000 10 C 4.289471 1.105575 4.663141 2.725489 0.000000 11 C 3.808053 3.947909 5.389337 4.668850 2.873487 12 H 2.156961 5.549690 4.305832 4.977743 4.663315 13 H 1.088528 5.902063 2.487181 4.305154 5.377943 14 H 4.444837 4.084140 5.925451 5.024470 2.984021 15 S 5.282996 2.417435 6.028800 4.297744 1.842733 16 O 4.661349 3.644038 5.969071 4.868377 2.732160 17 O 6.437851 3.089756 7.187623 5.288436 2.606767 18 H 4.070702 5.012480 5.921958 5.560313 3.958666 19 H 4.775922 1.755168 5.195106 3.299423 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743428 0.000000 13 H 4.684028 2.483465 0.000000 14 H 1.106751 3.418931 5.323646 0.000000 15 S 2.698639 5.067569 6.325537 2.967718 0.000000 16 O 1.432662 3.843246 5.588270 2.085081 1.681587 17 O 3.418481 6.062219 7.490161 3.222759 1.463910 18 H 1.108702 2.452185 4.760197 1.803703 3.574636 19 H 3.105817 5.014626 5.840532 2.804857 2.441634 16 17 18 19 16 O 0.000000 17 O 2.575753 0.000000 18 H 1.996322 4.263754 0.000000 19 H 3.227790 2.611256 4.208274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186803 0.6905429 0.5684734 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846068 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018031 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863599 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779398 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562142 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699621 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845718 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792090 Mulliken charges: 1 1 C -0.110839 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123438 6 C -0.167082 7 H 0.189310 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018031 12 H 0.149115 13 H 0.151021 14 H 0.136401 15 S 1.220602 16 O -0.562142 17 O -0.699621 18 H 0.154282 19 H 0.207910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025677 6 C -0.016060 10 C -0.214183 11 C 0.272652 15 S 1.220602 16 O -0.562142 17 O -0.699621 APT charges: 1 1 C -0.110839 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123438 6 C -0.167082 7 H 0.189310 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018031 12 H 0.149115 13 H 0.151021 14 H 0.136401 15 S 1.220602 16 O -0.562142 17 O -0.699621 18 H 0.154282 19 H 0.207910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025677 6 C -0.016060 10 C -0.214183 11 C 0.272652 15 S 1.220602 16 O -0.562142 17 O -0.699621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0450 Y= -0.9984 Z= -0.6142 Tot= 4.2114 N-N= 3.410667993156D+02 E-N=-6.103378453766D+02 KE=-3.436847857315D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.619 95.101 11.356 -2.421 30.589 This type of calculation cannot be archived. A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 12:07:07 2018.