Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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 2.71872 -1.13957 -0.45112 C 1.56558 -1.55527 0.12462 C 0.58463 -0.6064 0.64634 C 0.88539 0.81548 0.51377 C 2.13044 1.19738 -0.14335 C 3.01059 0.2716 -0.59287 H 3.45778 -1.84893 -0.82401 H 1.33695 -2.61442 0.23603 C -0.63161 -1.04438 1.10562 C -0.04293 1.76571 0.85099 H 2.32788 2.26489 -0.24795 H 3.9476 0.55298 -1.06811 S -1.98395 -0.16863 -0.60373 O -1.45922 1.18645 -0.55408 O -3.25508 -0.6511 -0.16752 H -1.24719 -0.46885 1.78916 H -0.88956 -2.09561 1.12554 H -0.86736 1.59269 1.5331 H 0.06659 2.80523 0.56465 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 2.718723 -1.139571 -0.451118 2 6 0 1.565578 -1.555272 0.124619 3 6 0 0.584629 -0.606397 0.646341 4 6 0 0.885385 0.815482 0.513765 5 6 0 2.130440 1.197381 -0.143353 6 6 0 3.010590 0.271601 -0.592868 7 1 0 3.457781 -1.848933 -0.824011 8 1 0 1.336950 -2.614419 0.236034 9 6 0 -0.631611 -1.044384 1.105622 10 6 0 -0.042926 1.765707 0.850994 11 1 0 2.327883 2.264889 -0.247946 12 1 0 3.947601 0.552982 -1.068114 13 16 0 -1.983947 -0.168626 -0.603729 14 8 0 -1.459222 1.186447 -0.554075 15 8 0 -3.255076 -0.651102 -0.167517 16 1 0 -1.247189 -0.468846 1.789156 17 1 0 -0.889564 -2.095611 1.125535 18 1 0 -0.867357 1.592688 1.533097 19 1 0 0.066591 2.805225 0.564646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458261 1.461102 0.000000 4 C 2.848572 2.496912 1.459373 0.000000 5 C 2.429432 2.822760 2.503350 1.458702 0.000000 6 C 1.447994 2.437276 2.862133 2.457018 1.354177 7 H 1.090161 2.136953 3.458444 3.937762 3.391925 8 H 2.134631 1.089255 2.183230 3.470629 3.911953 9 C 3.695570 2.459881 1.371864 2.471978 3.770196 10 C 4.214599 3.760825 2.462232 1.370552 2.456673 11 H 3.432839 3.913252 3.476056 2.182151 1.090641 12 H 2.180725 3.397261 3.948809 3.456648 2.138342 13 S 4.804282 3.879743 2.889966 3.232697 4.359599 14 O 4.782905 4.138486 2.971972 2.602898 3.613099 15 O 6.000442 4.913407 3.925264 4.445046 5.693967 16 H 4.604037 3.444222 2.163447 2.797140 4.233117 17 H 4.052108 2.705831 2.149565 3.463982 4.644814 18 H 4.925679 4.220502 2.780391 2.171449 3.457389 19 H 4.860761 4.631902 3.451696 2.152229 2.710332 6 7 8 9 10 6 C 0.000000 7 H 2.179466 0.000000 8 H 3.437624 2.491503 0.000000 9 C 4.228748 4.592811 2.663912 0.000000 10 C 3.693379 5.303415 4.633329 2.882360 0.000000 11 H 2.135008 4.304887 5.002383 4.641340 2.660373 12 H 1.087669 2.463474 4.306824 5.314686 4.591076 13 S 5.013912 5.699505 4.208974 2.348967 3.102487 14 O 4.562638 5.784749 4.784290 2.901059 2.077416 15 O 6.347509 6.850418 5.010406 2.942469 4.146835 16 H 4.934671 5.556080 3.700466 1.085080 2.706220 17 H 4.875223 4.770848 2.453108 1.082596 3.962568 18 H 4.615568 6.008954 4.923524 2.681876 1.083922 19 H 4.052927 5.923658 5.576230 3.949637 1.083784 11 12 13 14 15 11 H 0.000000 12 H 2.495353 0.000000 13 S 4.963915 5.993299 0.000000 14 O 3.949546 5.468021 1.453969 0.000000 15 O 6.299119 7.357951 1.427877 2.598289 0.000000 16 H 4.940064 6.016142 2.521675 2.876749 2.809519 17 H 5.590382 5.935091 2.810925 3.730617 3.058470 18 H 3.719345 5.570557 2.985804 2.207175 3.691596 19 H 2.462866 4.775012 3.796524 2.489997 4.849302 16 17 18 19 16 H 0.000000 17 H 1.792945 0.000000 18 H 2.111815 3.710815 0.000000 19 H 3.734298 5.024642 1.811188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114147 0.6908487 0.5919378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3160302538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778114860E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-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 -- -1.16872 -1.10168 -1.08055 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -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 -- -0.03883 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10091 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20568 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29450 0.29985 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259805 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142565 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221146 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.858727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839414 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.543482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089109 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856679 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 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 H 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 S 4.801837 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.638821 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821418 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823307 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852241 Mulliken charges: 1 1 C -0.055095 2 C -0.259805 3 C 0.204525 4 C -0.142565 5 C -0.069767 6 C -0.221146 7 H 0.141273 8 H 0.160586 9 C -0.543482 10 C -0.089109 11 H 0.143321 12 H 0.154488 13 S 1.198163 14 O -0.638821 15 O -0.633193 16 H 0.178582 17 H 0.176693 18 H 0.147593 19 H 0.147759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086178 2 C -0.099219 3 C 0.204525 4 C -0.142565 5 C 0.073554 6 C -0.066658 9 C -0.188207 10 C 0.206243 13 S 1.198163 14 O -0.638821 15 O -0.633193 APT charges: 1 1 C -0.055095 2 C -0.259805 3 C 0.204525 4 C -0.142565 5 C -0.069767 6 C -0.221146 7 H 0.141273 8 H 0.160586 9 C -0.543482 10 C -0.089109 11 H 0.143321 12 H 0.154488 13 S 1.198163 14 O -0.638821 15 O -0.633193 16 H 0.178582 17 H 0.176693 18 H 0.147593 19 H 0.147759 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086178 2 C -0.099219 3 C 0.204525 4 C -0.142565 5 C 0.073554 6 C -0.066658 9 C -0.188207 10 C 0.206243 13 S 1.198163 14 O -0.638821 15 O -0.633193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8209 Y= 0.5581 Z= -0.3796 Tot= 2.9005 N-N= 3.373160302538D+02 E-N=-6.031489290852D+02 KE=-3.430467398093D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.277 14.940 106.597 -18.806 -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 -0.000001499 0.000000255 -0.000000479 2 6 0.000001486 -0.000000275 -0.000000346 3 6 0.000001204 -0.000003375 -0.000009313 4 6 -0.000001430 -0.000007317 0.000006558 5 6 -0.000000544 0.000005228 0.000002824 6 6 -0.000000008 0.000000005 0.000001219 7 1 0.000000655 -0.000000306 0.000000638 8 1 0.000000226 0.000000033 0.000000988 9 6 -0.000007388 0.000009391 0.000003648 10 6 -0.000012101 -0.000001584 -0.000011421 11 1 -0.000000303 -0.000000294 -0.000000615 12 1 -0.000000111 0.000000066 -0.000000860 13 16 0.000007761 0.000003474 -0.000000676 14 8 0.000003825 -0.000002600 0.000009202 15 8 0.000003513 -0.000000502 0.000003599 16 1 0.000001072 -0.000001856 -0.000000855 17 1 -0.000002001 0.000002448 -0.000003959 18 1 0.000005546 -0.000000265 0.000003014 19 1 0.000000098 -0.000002525 -0.000003167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012101 RMS 0.000004127 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 0.2693 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 2.766617 -1.137232 -0.432181 2 6 0 1.612191 -1.553226 0.144111 3 6 0 0.632349 -0.604003 0.661498 4 6 0 0.931655 0.813410 0.528691 5 6 0 2.175180 1.198067 -0.124457 6 6 0 3.057778 0.272181 -0.573631 7 1 0 3.505148 -1.847585 -0.804391 8 1 0 1.384250 -2.612401 0.255788 9 6 0 -0.594651 -1.039242 1.109630 10 6 0 -0.011757 1.761294 0.853685 11 1 0 2.372744 2.265523 -0.228688 12 1 0 3.994894 0.555409 -1.047407 13 16 0 -1.930278 -0.169409 -0.579431 14 8 0 -1.399250 1.190500 -0.523260 15 8 0 -3.206498 -0.647181 -0.148242 16 1 0 -1.197594 -0.470750 1.810944 17 1 0 -0.849592 -2.091392 1.130096 18 1 0 -0.818570 1.591722 1.558694 19 1 0 0.093517 2.799045 0.557764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355679 0.000000 3 C 2.456739 1.459042 0.000000 4 C 2.845236 2.492388 1.454745 0.000000 5 C 2.428604 2.821117 2.499101 1.456337 0.000000 6 C 1.446108 2.436593 2.859361 2.455289 1.355730 7 H 1.090215 2.137661 3.456632 3.934574 3.392215 8 H 2.135501 1.089165 2.182571 3.466338 3.910220 9 C 3.699312 2.463038 1.376875 2.469701 3.768353 10 C 4.215954 3.758556 2.458951 1.376274 2.461031 11 H 3.431514 3.911556 3.472116 2.181511 1.090577 12 H 2.179954 3.397548 3.946049 3.454574 2.139207 13 S 4.797832 3.871376 2.880249 3.222504 4.351066 14 O 4.772953 4.128219 2.958257 2.584940 3.596616 15 O 5.999906 4.911838 3.923556 4.440256 5.689284 16 H 4.603344 3.441653 2.165104 2.797667 4.231587 17 H 4.053160 2.705950 2.151293 3.460117 4.641518 18 H 4.925885 4.219045 2.780528 2.174847 3.456949 19 H 4.860013 4.628146 3.447004 2.155473 2.713277 6 7 8 9 10 6 C 0.000000 7 H 2.178715 0.000000 8 H 3.436487 2.491412 0.000000 9 C 4.230063 4.596221 2.668319 0.000000 10 C 3.698206 5.304889 4.629851 2.871981 0.000000 11 H 2.135807 4.304815 5.000598 4.638750 2.666762 12 H 1.087598 2.464404 4.306831 5.315980 4.595820 13 S 5.007568 5.693043 4.201416 2.322377 3.076063 14 O 4.550927 5.775995 4.776698 2.878447 2.036399 15 O 6.345654 6.849649 5.010020 2.925354 4.124437 16 H 4.934200 5.554407 3.697444 1.085617 2.702698 17 H 4.874085 4.771315 2.454774 1.082790 3.952412 18 H 4.616716 6.008955 4.921852 2.678389 1.084776 19 H 4.056099 5.923332 5.571438 3.938347 1.084241 11 12 13 14 15 11 H 0.000000 12 H 2.495228 0.000000 13 S 4.956603 5.987656 0.000000 14 O 3.933241 5.456634 1.460992 0.000000 15 O 6.294303 7.356274 1.429310 2.604584 0.000000 16 H 4.939089 6.015405 2.518239 2.872095 2.811625 17 H 5.586811 5.934317 2.790051 3.715713 3.045472 18 H 3.719304 5.570919 2.984805 2.198341 3.691682 19 H 2.469418 4.778202 3.768379 2.446300 4.823382 16 17 18 19 16 H 0.000000 17 H 1.791965 0.000000 18 H 2.112127 3.708098 0.000000 19 H 3.732156 5.013321 1.814219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254138 0.6934903 0.5933468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6692827321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.089559 0.001998 0.034229 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392571150559E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-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=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-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 0.000158666 0.000281589 0.000022220 2 6 -0.000265462 0.000150519 0.000259970 3 6 0.000447988 0.000337808 -0.000537474 4 6 0.000236600 -0.000759480 -0.000494491 5 6 -0.000482357 0.000003023 0.000214657 6 6 0.000015201 -0.000253281 0.000089119 7 1 -0.000004579 0.000003000 0.000009426 8 1 -0.000003687 0.000008979 0.000011072 9 6 -0.001709748 0.000542959 -0.001634270 10 6 -0.002621851 -0.000549650 -0.001927840 11 1 -0.000026045 -0.000005977 0.000005360 12 1 -0.000005987 0.000011944 0.000017479 13 16 0.001724492 -0.001071723 0.001857718 14 8 0.002296176 0.001038839 0.002089108 15 8 0.000132277 0.000377766 0.000187298 16 1 0.000118310 -0.000118399 0.000042358 17 1 -0.000048684 0.000022241 -0.000090652 18 1 0.000192610 0.000057320 0.000056381 19 1 -0.000153920 -0.000077478 -0.000177441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621851 RMS 0.000811231 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 = 0.000003634 at pt 43 Maximum DWI gradient std dev = 0.070562889 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # 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 2.767203 -1.135806 -0.431781 2 6 0 1.611135 -1.552109 0.145557 3 6 0 0.633480 -0.602312 0.658327 4 6 0 0.931343 0.809625 0.525508 5 6 0 2.172513 1.197588 -0.123279 6 6 0 3.057636 0.271196 -0.572832 7 1 0 3.504677 -1.847536 -0.803628 8 1 0 1.383813 -2.611328 0.256978 9 6 0 -0.605562 -1.034677 1.096130 10 6 0 -0.029180 1.755634 0.838006 11 1 0 2.370407 2.264889 -0.227594 12 1 0 3.994456 0.556639 -1.045702 13 16 0 -1.924857 -0.171696 -0.573940 14 8 0 -1.386366 1.195019 -0.510818 15 8 0 -3.205890 -0.645135 -0.147146 16 1 0 -1.193192 -0.474698 1.817462 17 1 0 -0.855481 -2.088204 1.119300 18 1 0 -0.814884 1.591096 1.568581 19 1 0 0.075551 2.792179 0.535884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357616 0.000000 3 C 2.454736 1.456316 0.000000 4 C 2.841036 2.486818 1.449113 0.000000 5 C 2.427666 2.819264 2.493826 1.453252 0.000000 6 C 1.443572 2.435751 2.855749 2.453034 1.357846 7 H 1.090274 2.138628 3.454225 3.930541 3.392686 8 H 2.136662 1.089053 2.181795 3.461179 3.908259 9 C 3.704090 2.466793 1.383414 2.467618 3.766651 10 C 4.218121 3.756498 2.455872 1.383906 2.466361 11 H 3.429850 3.909630 3.467364 2.180794 1.090493 12 H 2.178857 3.397960 3.942467 3.451863 2.140364 13 S 4.792197 3.863477 2.872107 3.213978 4.343555 14 O 4.763521 4.118561 2.945687 2.567932 3.579917 15 O 5.999969 4.910398 3.923186 4.436834 5.685369 16 H 4.602270 3.438070 2.167166 2.798621 4.229773 17 H 4.054227 2.705507 2.153457 3.455827 4.637799 18 H 4.926337 4.217855 2.781610 2.178993 3.455688 19 H 4.859057 4.624198 3.442215 2.159400 2.715596 6 7 8 9 10 6 C 0.000000 7 H 2.177645 0.000000 8 H 3.434998 2.491249 0.000000 9 C 4.231991 4.600422 2.673503 0.000000 10 C 3.704383 5.307160 4.626500 2.860888 0.000000 11 H 2.136887 4.304698 4.998567 4.636353 2.674484 12 H 1.087528 2.465470 4.306791 5.317884 4.601695 13 S 5.002138 5.686918 4.193987 2.296608 3.049882 14 O 4.539432 5.767597 4.769872 2.857181 1.993882 15 O 6.344496 6.848974 5.009453 2.908469 4.101914 16 H 4.933497 5.552006 3.693407 1.085913 2.699747 17 H 4.872634 4.771431 2.455952 1.083012 3.941698 18 H 4.617813 6.009174 4.920868 2.676137 1.085423 19 H 4.059241 5.922850 5.566617 3.927164 1.084745 11 12 13 14 15 11 H 0.000000 12 H 2.494986 0.000000 13 S 4.950373 5.982583 0.000000 14 O 3.916398 5.444894 1.470329 0.000000 15 O 6.290453 7.355043 1.430854 2.613253 0.000000 16 H 4.938302 6.014404 2.519116 2.871612 2.817746 17 H 5.583001 5.933323 2.771936 3.703873 3.034923 18 H 3.718376 5.570847 2.988289 2.192571 3.696128 19 H 2.475337 4.780886 3.744048 2.404933 4.800991 16 17 18 19 16 H 0.000000 17 H 1.790218 0.000000 18 H 2.114843 3.706851 0.000000 19 H 3.731573 5.002533 1.817124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385703 0.6958789 0.5946015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9862139425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= -0.000204 -0.000076 -0.000121 Rot= 1.000000 0.000031 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464844293168E-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=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-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 0.000319108 0.000587742 0.000061549 2 6 -0.000514711 0.000378631 0.000576263 3 6 0.000804899 0.000663248 -0.001175143 4 6 0.000320172 -0.001532958 -0.001146774 5 6 -0.001007130 -0.000077408 0.000501318 6 6 0.000019197 -0.000515429 0.000222999 7 1 -0.000016129 0.000003585 0.000016051 8 1 -0.000011866 0.000025564 0.000026167 9 6 -0.003901075 0.001437204 -0.004125389 10 6 -0.006173669 -0.001630317 -0.004927045 11 1 -0.000060297 -0.000016222 0.000024403 12 1 -0.000012279 0.000031048 0.000040098 13 16 0.004327639 -0.002407488 0.004568546 14 8 0.005705550 0.002454978 0.005302655 15 8 0.000244255 0.000821542 0.000462603 16 1 0.000219679 -0.000199934 0.000138393 17 1 -0.000135100 0.000072775 -0.000246443 18 1 0.000298753 0.000064861 0.000184083 19 1 -0.000426996 -0.000161419 -0.000504335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006173669 RMS 0.001974397 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 = 0.000005271 at pt 68 Maximum DWI gradient std dev = 0.038391644 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53835 # 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 2.767978 -1.134226 -0.431537 2 6 0 1.609948 -1.550937 0.147143 3 6 0 0.635262 -0.600488 0.655038 4 6 0 0.931676 0.805513 0.522265 5 6 0 2.169858 1.197152 -0.121842 6 6 0 3.057628 0.269881 -0.572129 7 1 0 3.504054 -1.847581 -0.803190 8 1 0 1.383306 -2.610250 0.257902 9 6 0 -0.616692 -1.030085 1.083221 10 6 0 -0.047195 1.750145 0.822425 11 1 0 2.368268 2.264215 -0.226607 12 1 0 3.993945 0.557805 -1.044366 13 16 0 -1.919859 -0.174336 -0.568780 14 8 0 -1.373254 1.200621 -0.498563 15 8 0 -3.205552 -0.643447 -0.146049 16 1 0 -1.187421 -0.479483 1.825421 17 1 0 -0.860325 -2.085258 1.110214 18 1 0 -0.809642 1.591607 1.579477 19 1 0 0.059595 2.786037 0.516564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359983 0.000000 3 C 2.452345 1.453039 0.000000 4 C 2.836253 2.480651 1.443028 0.000000 5 C 2.426722 2.817419 2.487979 1.449603 0.000000 6 C 1.440548 2.434853 2.851549 2.450361 1.360414 7 H 1.090325 2.139806 3.451323 3.925922 3.393333 8 H 2.138058 1.088934 2.180924 3.455618 3.906300 9 C 3.709626 2.470922 1.391145 2.466078 3.765319 10 C 4.221044 3.754899 2.453414 1.393059 2.472401 11 H 3.427997 3.907701 3.462243 2.180003 1.090397 12 H 2.177504 3.398519 3.938320 3.448649 2.141753 13 S 4.787070 3.855790 2.864958 3.206515 4.336649 14 O 4.754556 4.109441 2.934098 2.551647 3.563085 15 O 6.000452 4.909026 3.923702 4.434274 5.681850 16 H 4.600840 3.433643 2.169473 2.800001 4.227796 17 H 4.055372 2.704673 2.156040 3.451596 4.634025 18 H 4.926835 4.216821 2.783455 2.183536 3.453621 19 H 4.858260 4.620543 3.437895 2.164032 2.717596 6 7 8 9 10 6 C 0.000000 7 H 2.176311 0.000000 8 H 3.433287 2.491015 0.000000 9 C 4.234468 4.605148 2.679191 0.000000 10 C 3.711588 5.310143 4.623642 2.849916 0.000000 11 H 2.138217 4.304570 4.996530 4.634442 2.683132 12 H 1.087474 2.466585 4.306729 5.320338 4.608405 13 S 4.997271 5.680979 4.186643 2.271488 3.024227 14 O 4.528179 5.759554 4.763781 2.837336 1.950748 15 O 6.343747 6.848400 5.008903 2.891848 4.079515 16 H 4.932568 5.548984 3.688620 1.086165 2.697657 17 H 4.871069 4.771311 2.456814 1.083271 3.931198 18 H 4.618673 6.009417 4.920486 2.675214 1.086088 19 H 4.062573 5.922539 5.562287 3.916791 1.085370 11 12 13 14 15 11 H 0.000000 12 H 2.494672 0.000000 13 S 4.944860 5.977900 0.000000 14 O 3.899253 5.433041 1.481288 0.000000 15 O 6.287165 7.354096 1.432401 2.623389 0.000000 16 H 4.937775 6.013169 2.522257 2.873705 2.826026 17 H 5.579321 5.932279 2.755586 3.694355 3.026070 18 H 3.716645 5.570255 2.994353 2.188328 3.703146 19 H 2.480841 4.783370 3.722904 2.365815 4.781380 16 17 18 19 16 H 0.000000 17 H 1.788023 0.000000 18 H 2.119580 3.707036 0.000000 19 H 3.732529 4.992814 1.819895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509025 0.6980970 0.5957300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2744527962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611343295714E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-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=4.97D-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 0.000592779 0.001040596 0.000069528 2 6 -0.000865418 0.000710119 0.001042936 3 6 0.001428082 0.001084976 -0.002074246 4 6 0.000581780 -0.002610676 -0.002018293 5 6 -0.001682835 -0.000182447 0.000984060 6 6 0.000062887 -0.000965365 0.000377132 7 1 -0.000035778 0.000000416 0.000016131 8 1 -0.000025168 0.000049321 0.000039458 9 6 -0.006871098 0.002709150 -0.007325921 10 6 -0.011158430 -0.003109164 -0.009059016 11 1 -0.000103200 -0.000033026 0.000045068 12 1 -0.000024947 0.000056147 0.000055689 13 16 0.007498515 -0.004561615 0.007898547 14 8 0.010469966 0.004934290 0.009619877 15 8 0.000236508 0.001238073 0.000864559 16 1 0.000385906 -0.000324136 0.000334121 17 1 -0.000222160 0.000136756 -0.000414429 18 1 0.000466711 0.000104897 0.000415160 19 1 -0.000734101 -0.000278313 -0.000870358 ------------------------------------------------------------------- Cartesian Forces: Max 0.011158430 RMS 0.003560451 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 = 0.000005499 at pt 68 Maximum DWI gradient std dev = 0.016176200 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80755 # 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 2.768929 -1.132521 -0.431419 2 6 0 1.608639 -1.549747 0.148846 3 6 0 0.637547 -0.598704 0.651633 4 6 0 0.932541 0.801249 0.518956 5 6 0 2.167216 1.196784 -0.120174 6 6 0 3.057729 0.268288 -0.571501 7 1 0 3.503322 -1.847699 -0.803000 8 1 0 1.382785 -2.609214 0.258607 9 6 0 -0.627937 -1.025507 1.070918 10 6 0 -0.065663 1.744807 0.806947 11 1 0 2.366294 2.263534 -0.225728 12 1 0 3.993358 0.558930 -1.043376 13 16 0 -1.915221 -0.177268 -0.563925 14 8 0 -1.360000 1.207138 -0.486454 15 8 0 -3.205412 -0.642042 -0.144935 16 1 0 -1.180617 -0.484874 1.834229 17 1 0 -0.864487 -2.082502 1.102317 18 1 0 -0.803087 1.593118 1.590771 19 1 0 0.045336 2.780535 0.499441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362739 0.000000 3 C 2.449643 1.449240 0.000000 4 C 2.831077 2.474120 1.436834 0.000000 5 C 2.425817 2.815637 2.481803 1.445461 0.000000 6 C 1.437113 2.433930 2.846930 2.447359 1.363383 7 H 1.090360 2.141170 3.447986 3.920894 3.394158 8 H 2.139662 1.088819 2.179908 3.449892 3.904411 9 C 3.715800 2.475342 1.399790 2.465114 3.764327 10 C 4.224627 3.753727 2.451666 1.403443 2.479038 11 H 3.426020 3.905824 3.456983 2.179101 1.090289 12 H 2.175942 3.399235 3.933782 3.445026 2.143351 13 S 4.782397 3.848289 2.858639 3.199980 4.330269 14 O 4.746060 4.100833 2.923440 2.536008 3.546198 15 O 6.001282 4.907679 3.924886 4.432436 5.678646 16 H 4.599078 3.428471 2.171914 2.801694 4.225594 17 H 4.056664 2.703569 2.158908 3.447556 4.630273 18 H 4.927236 4.215823 2.785945 2.188206 3.450668 19 H 4.857619 4.617161 3.434113 2.169121 2.719295 6 7 8 9 10 6 C 0.000000 7 H 2.174752 0.000000 8 H 3.431404 2.490700 0.000000 9 C 4.237403 4.610300 2.685327 0.000000 10 C 3.719651 5.313725 4.621274 2.839097 0.000000 11 H 2.139777 4.304453 4.994551 4.632980 2.692566 12 H 1.087447 2.467748 4.306668 5.323256 4.615805 13 S 4.992876 5.675218 4.179445 2.247069 2.999088 14 O 4.517189 5.751880 4.758416 2.818870 1.907166 15 O 6.343310 6.847902 5.008409 2.875538 4.057234 16 H 4.931365 5.545407 3.683263 1.086454 2.696277 17 H 4.869462 4.771071 2.457540 1.083596 3.920926 18 H 4.619144 6.009535 4.920599 2.675467 1.086822 19 H 4.066056 5.922379 5.558432 3.907152 1.086100 11 12 13 14 15 11 H 0.000000 12 H 2.494306 0.000000 13 S 4.939966 5.973539 0.000000 14 O 3.881909 5.421141 1.493605 0.000000 15 O 6.284330 7.353354 1.433931 2.634700 0.000000 16 H 4.937382 6.011668 2.526937 2.877613 2.835769 17 H 5.575812 5.931259 2.740497 3.686660 3.018359 18 H 3.714041 5.569036 3.002304 2.184948 3.712113 19 H 2.485962 4.785676 3.704475 2.328634 4.764096 16 17 18 19 16 H 0.000000 17 H 1.785510 0.000000 18 H 2.125995 3.708442 0.000000 19 H 3.734638 4.984012 1.822301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624480 0.7001667 0.5967433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5388444029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853369580796E-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=8.88D-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 0.000997899 0.001635397 0.000043151 2 6 -0.001325742 0.001103627 0.001656053 3 6 0.002311901 0.001481792 -0.003219712 4 6 0.001056276 -0.003869483 -0.003124812 5 6 -0.002482933 -0.000270263 0.001659063 6 6 0.000151936 -0.001616798 0.000547445 7 1 -0.000063442 -0.000006481 0.000008753 8 1 -0.000040357 0.000075545 0.000046820 9 6 -0.010476014 0.004229112 -0.010973287 10 6 -0.017383755 -0.004874406 -0.014093761 11 1 -0.000150603 -0.000053114 0.000063923 12 1 -0.000044393 0.000086380 0.000062469 13 16 0.010998895 -0.007602171 0.011628997 14 8 0.016363979 0.008560462 0.014817457 15 8 0.000107199 0.001617123 0.001375059 16 1 0.000616242 -0.000494101 0.000602654 17 1 -0.000307459 0.000204078 -0.000583533 18 1 0.000709484 0.000195038 0.000708687 19 1 -0.001039112 -0.000401737 -0.001225426 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383755 RMS 0.005496660 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 = 0.000003974 at pt 69 Maximum DWI gradient std dev = 0.008358573 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07678 # 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 2.770024 -1.130739 -0.431385 2 6 0 1.607241 -1.548565 0.150642 3 6 0 0.640099 -0.597128 0.648130 4 6 0 0.933734 0.797066 0.515560 5 6 0 2.164600 1.196493 -0.118328 6 6 0 3.057909 0.266495 -0.570916 7 1 0 3.502505 -1.847877 -0.802986 8 1 0 1.382288 -2.608250 0.259126 9 6 0 -0.639171 -1.020974 1.059137 10 6 0 -0.084438 1.739539 0.791521 11 1 0 2.364448 2.262872 -0.224954 12 1 0 3.992706 0.560038 -1.042668 13 16 0 -1.910841 -0.180452 -0.559298 14 8 0 -1.346651 1.214423 -0.474431 15 8 0 -3.205422 -0.640824 -0.143800 16 1 0 -1.173131 -0.490688 1.843318 17 1 0 -0.868263 -2.079910 1.095114 18 1 0 -0.795495 1.595488 1.601863 19 1 0 0.032466 2.775551 0.484180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365796 0.000000 3 C 2.446768 1.445023 0.000000 4 C 2.825791 2.467542 1.430934 0.000000 5 C 2.424984 2.813954 2.475608 1.440968 0.000000 6 C 1.433390 2.433007 2.842133 2.444188 1.366650 7 H 1.090368 2.142666 3.444340 3.915721 3.395134 8 H 2.141415 1.088717 2.178711 3.444291 3.902634 9 C 3.722407 2.479936 1.408937 2.464705 3.763604 10 C 4.228705 3.752883 2.450618 1.414597 2.486141 11 H 3.423989 3.904035 3.451848 2.178048 1.090171 12 H 2.174245 3.400094 3.929097 3.441158 2.145099 13 S 4.778064 3.840917 2.852858 3.194130 4.324309 14 O 4.738000 4.092712 2.913595 2.520798 3.529308 15 O 6.002389 4.906365 3.926461 4.431128 5.675696 16 H 4.597000 3.422678 2.174306 2.803593 4.223161 17 H 4.058110 2.702309 2.161849 3.443844 4.626609 18 H 4.927407 4.214767 2.788925 2.192662 3.446798 19 H 4.857117 4.614017 3.430898 2.174321 2.720742 6 7 8 9 10 6 C 0.000000 7 H 2.173037 0.000000 8 H 3.429407 2.490295 0.000000 9 C 4.240642 4.615707 2.691795 0.000000 10 C 3.728329 5.317721 4.619307 2.828387 0.000000 11 H 2.141519 4.304364 4.992675 4.631874 2.702617 12 H 1.087457 2.468967 4.306623 5.326487 4.623697 13 S 4.988824 5.669568 4.172376 2.223275 2.974361 14 O 4.506442 5.744557 4.753740 2.801670 1.863212 15 O 6.343104 6.847466 5.008014 2.859584 4.035033 16 H 4.929863 5.541341 3.677486 1.086856 2.695448 17 H 4.867863 4.770769 2.458251 1.084031 3.910849 18 H 4.619082 6.009398 4.921087 2.676726 1.087662 19 H 4.069632 5.922335 5.554997 3.898111 1.086944 11 12 13 14 15 11 H 0.000000 12 H 2.493898 0.000000 13 S 4.935556 5.969408 0.000000 14 O 3.864420 5.409237 1.507046 0.000000 15 O 6.281838 7.352760 1.435452 2.646939 0.000000 16 H 4.937034 6.009893 2.532395 2.882615 2.846293 17 H 5.572500 5.930299 2.726167 3.680347 3.011344 18 H 3.710512 5.567097 3.011408 2.181738 3.722389 19 H 2.490753 4.787825 3.688257 2.293037 4.748673 16 17 18 19 16 H 0.000000 17 H 1.782801 0.000000 18 H 2.133786 3.710881 0.000000 19 H 3.737518 4.975948 1.824084 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0733065 0.7021244 0.5976592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7859065432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120411917542E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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 0.001485193 0.002273483 0.000005801 2 6 -0.001831248 0.001483305 0.002338372 3 6 0.003214795 0.001655086 -0.004490725 4 6 0.001583058 -0.004982592 -0.004382483 5 6 -0.003296389 -0.000306334 0.002440496 6 6 0.000269562 -0.002363194 0.000735729 7 1 -0.000094952 -0.000016786 -0.000003472 8 1 -0.000051827 0.000097639 0.000047969 9 6 -0.014209793 0.005788541 -0.014627267 10 6 -0.024072697 -0.006775788 -0.019480264 11 1 -0.000196329 -0.000071644 0.000079125 12 1 -0.000068998 0.000119393 0.000061182 13 16 0.014544659 -0.011185353 0.015425179 14 8 0.022659876 0.012902364 0.020348979 15 8 -0.000086488 0.001983699 0.001937834 16 1 0.000868499 -0.000683127 0.000869104 17 1 -0.000399119 0.000269129 -0.000760110 18 1 0.000992485 0.000325719 0.000981472 19 1 -0.001310289 -0.000513540 -0.001526922 ------------------------------------------------------------------- Cartesian Forces: Max 0.024072697 RMS 0.007563907 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 = 0.000001703 at pt 25 Maximum DWI gradient std dev = 0.005510475 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34602 # 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 2.771220 -1.128938 -0.431386 2 6 0 1.605805 -1.547423 0.152496 3 6 0 0.642656 -0.595899 0.644552 4 6 0 0.935018 0.793187 0.512060 5 6 0 2.162041 1.196279 -0.116357 6 6 0 3.058138 0.264593 -0.570334 7 1 0 3.501627 -1.848103 -0.803085 8 1 0 1.381853 -2.607382 0.259510 9 6 0 -0.650273 -1.016487 1.047737 10 6 0 -0.103376 1.734222 0.776061 11 1 0 2.362696 2.262249 -0.224258 12 1 0 3.991998 0.561154 -1.042161 13 16 0 -1.906597 -0.183844 -0.554801 14 8 0 -1.333246 1.222315 -0.462413 15 8 0 -3.205525 -0.639696 -0.142642 16 1 0 -1.165334 -0.496729 1.852145 17 1 0 -0.871952 -2.077425 1.088118 18 1 0 -0.787190 1.598542 1.612205 19 1 0 0.020644 2.770933 0.470401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369029 0.000000 3 C 2.443882 1.440546 0.000000 4 C 2.820690 2.461239 1.425689 0.000000 5 C 2.424248 2.812398 2.469700 1.436306 0.000000 6 C 1.429530 2.432109 2.837419 2.441030 1.370082 7 H 1.090345 2.144221 3.440550 3.910690 3.396225 8 H 2.143240 1.088632 2.177323 3.439086 3.901001 9 C 3.729218 2.484600 1.418138 2.464755 3.763052 10 C 4.233074 3.752243 2.450168 1.426010 2.493573 11 H 3.421979 3.902362 3.447083 2.176826 1.090044 12 H 2.172499 3.401061 3.924521 3.437233 2.146914 13 S 4.773930 3.833613 2.847266 3.188661 4.318656 14 O 4.730327 4.085044 2.904386 2.505747 3.512473 15 O 6.003684 4.905097 3.928115 4.430112 5.672941 16 H 4.594634 3.416428 2.176452 2.805564 4.220509 17 H 4.059708 2.701032 2.164650 3.440552 4.623096 18 H 4.927240 4.213583 2.792201 2.196570 3.442050 19 H 4.856736 4.611073 3.428233 2.179287 2.722021 6 7 8 9 10 6 C 0.000000 7 H 2.171252 0.000000 8 H 3.427362 2.489791 0.000000 9 C 4.244011 4.621191 2.698478 0.000000 10 C 3.737346 5.321917 4.617603 2.817677 0.000000 11 H 2.143371 4.304323 4.990931 4.630989 2.713109 12 H 1.087504 2.470250 4.306603 5.329850 4.631858 13 S 4.984970 5.663947 4.165399 2.199948 2.949877 14 O 4.495901 5.737553 4.749686 2.785541 1.818914 15 O 6.343038 6.847067 5.007750 2.843991 4.012834 16 H 4.928055 5.536875 3.671445 1.087432 2.694968 17 H 4.866325 4.770475 2.459082 1.084602 3.900865 18 H 4.618381 6.008905 4.921822 2.678759 1.088646 19 H 4.073234 5.922373 5.551904 3.889472 1.087923 11 12 13 14 15 11 H 0.000000 12 H 2.493454 0.000000 13 S 4.931479 5.965397 0.000000 14 O 3.846839 5.397357 1.521364 0.000000 15 O 6.279573 7.352246 1.436973 2.659844 0.000000 16 H 4.936639 6.007844 2.537865 2.887990 2.856921 17 H 5.569385 5.929435 2.712070 3.674945 3.004563 18 H 3.706061 5.564394 3.020909 2.178019 3.733302 19 H 2.495299 4.789846 3.673690 2.258623 4.734594 16 17 18 19 16 H 0.000000 17 H 1.780003 0.000000 18 H 2.142597 3.714107 0.000000 19 H 3.740771 4.968388 1.825051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836420 0.7040142 0.5985019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0235901350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166209426509E-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 0.001956000 0.002809089 -0.000001041 2 6 -0.002266973 0.001761875 0.002967046 3 6 0.003788319 0.001471343 -0.005704949 4 6 0.001887110 -0.005608700 -0.005639215 5 6 -0.003971230 -0.000282288 0.003188833 6 6 0.000382209 -0.003024197 0.000946537 7 1 -0.000124164 -0.000029162 -0.000015838 8 1 -0.000054230 0.000109952 0.000045533 9 6 -0.017430888 0.007170187 -0.017845435 10 6 -0.030146336 -0.008648649 -0.024503642 11 1 -0.000233895 -0.000083865 0.000091270 12 1 -0.000095390 0.000151764 0.000055875 13 16 0.017869409 -0.014747704 0.018944468 14 8 0.028380567 0.017229518 0.025489000 15 8 -0.000258979 0.002378252 0.002478307 16 1 0.001084354 -0.000852934 0.001050793 17 1 -0.000504113 0.000328195 -0.000948757 18 1 0.001257789 0.000469076 0.001144588 19 1 -0.001519558 -0.000601749 -0.001743373 ------------------------------------------------------------------- Cartesian Forces: Max 0.030146336 RMS 0.009469610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004956 at pt 27 Maximum DWI gradient std dev = 0.004457020 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61528 # 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 2.772474 -1.127174 -0.431377 2 6 0 1.604382 -1.546349 0.154374 3 6 0 0.644987 -0.595087 0.640903 4 6 0 0.936172 0.789760 0.508435 5 6 0 2.159567 1.196135 -0.114309 6 6 0 3.058388 0.262672 -0.569720 7 1 0 3.500714 -1.848371 -0.803238 8 1 0 1.381513 -2.606624 0.259812 9 6 0 -0.661164 -1.012032 1.036561 10 6 0 -0.122343 1.728753 0.760495 11 1 0 2.361016 2.261677 -0.223599 12 1 0 3.991239 0.562297 -1.041781 13 16 0 -1.902373 -0.187406 -0.550334 14 8 0 -1.319835 1.230669 -0.450340 15 8 0 -3.205665 -0.638569 -0.141455 16 1 0 -1.157543 -0.502835 1.860276 17 1 0 -0.875810 -2.074984 1.080937 18 1 0 -0.778494 1.602094 1.621368 19 1 0 0.009605 2.766557 0.457772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372316 0.000000 3 C 2.441127 1.435984 0.000000 4 C 2.816006 2.455457 1.421315 0.000000 5 C 2.423624 2.810986 2.464299 1.431658 0.000000 6 C 1.425678 2.431255 2.832995 2.438040 1.373548 7 H 1.090293 2.145766 3.436778 3.906033 3.397398 8 H 2.145061 1.088563 2.175772 3.434468 3.899527 9 C 3.736037 2.489266 1.427031 2.465127 3.762582 10 C 4.237552 3.751701 2.450169 1.437253 2.501215 11 H 3.420056 3.900823 3.442850 2.175452 1.089911 12 H 2.170782 3.402097 3.920251 3.433416 2.148716 13 S 4.769855 3.826313 2.841530 3.183266 4.313196 14 O 4.723005 4.077812 2.895638 2.490625 3.495761 15 O 6.005076 4.903890 3.929567 4.429142 5.670325 16 H 4.592004 3.409876 2.178186 2.807475 4.217665 17 H 4.061454 2.699875 2.167152 3.437702 4.619777 18 H 4.926666 4.212228 2.795571 2.199679 3.436507 19 H 4.856457 4.608311 3.426062 2.183763 2.723204 6 7 8 9 10 6 C 0.000000 7 H 2.169489 0.000000 8 H 3.425331 2.489184 0.000000 9 C 4.247361 4.626613 2.705290 0.000000 10 C 3.746454 5.326126 4.616033 2.806856 0.000000 11 H 2.145262 4.304345 4.989335 4.630199 2.723880 12 H 1.087579 2.471606 4.306609 5.333186 4.640084 13 S 4.981174 5.658279 4.158469 2.176888 2.925482 14 O 4.485544 5.730856 4.746200 2.770275 1.774315 15 O 6.343028 6.846685 5.007640 2.828725 3.990564 16 H 4.925947 5.532100 3.665272 1.088200 2.694650 17 H 4.864896 4.770265 2.460161 1.085315 3.890862 18 H 4.616988 6.007998 4.922680 2.681309 1.089807 19 H 4.076796 5.922462 5.549090 3.881064 1.089077 11 12 13 14 15 11 H 0.000000 12 H 2.492978 0.000000 13 S 4.927601 5.961396 0.000000 14 O 3.829236 5.385539 1.536322 0.000000 15 O 6.277429 7.351741 1.438506 2.673166 0.000000 16 H 4.936123 6.005530 2.542696 2.893149 2.867081 17 H 5.566460 5.928688 2.697744 3.670055 2.997625 18 H 3.700740 5.560926 3.030133 2.173242 3.744233 19 H 2.499661 4.791747 3.660305 2.225091 4.721432 16 17 18 19 16 H 0.000000 17 H 1.777188 0.000000 18 H 2.152087 3.717854 0.000000 19 H 3.744085 4.961130 1.825111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936315 0.7058774 0.5992958 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2593648485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221058585463E-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=5.61D-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 0.002319186 0.003133250 0.000057504 2 6 -0.002539398 0.001881100 0.003437836 3 6 0.003810050 0.000959542 -0.006722841 4 6 0.001769616 -0.005619827 -0.006755764 5 6 -0.004401658 -0.000210841 0.003782376 6 6 0.000459944 -0.003450828 0.001181525 7 1 -0.000145716 -0.000041507 -0.000023553 8 1 -0.000045045 0.000109945 0.000043713 9 6 -0.019695401 0.008220604 -0.020348533 10 6 -0.034696503 -0.010306917 -0.028531210 11 1 -0.000259050 -0.000087505 0.000102779 12 1 -0.000119630 0.000180241 0.000051825 13 16 0.020788493 -0.017795654 0.021952967 14 8 0.032684929 0.020855014 0.029586860 15 8 -0.000331259 0.002834099 0.002935192 16 1 0.001218920 -0.000974045 0.001101406 17 1 -0.000622075 0.000377979 -0.001144024 18 1 0.001451982 0.000594426 0.001152317 19 1 -0.001647385 -0.000659076 -0.001860375 ------------------------------------------------------------------- Cartesian Forces: Max 0.034696503 RMS 0.010971341 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 = 0.000006893 at pt 28 Maximum DWI gradient std dev = 0.003717802 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.88454 # 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 2.773751 -1.125489 -0.431319 2 6 0 1.603011 -1.545369 0.156253 3 6 0 0.646933 -0.594697 0.637167 4 6 0 0.937025 0.786841 0.504658 5 6 0 2.157193 1.196052 -0.112218 6 6 0 3.058640 0.260802 -0.569041 7 1 0 3.499791 -1.848675 -0.803398 8 1 0 1.381298 -2.605987 0.260084 9 6 0 -0.671819 -1.007591 1.025453 10 6 0 -0.141215 1.723076 0.744794 11 1 0 2.359392 2.261166 -0.222931 12 1 0 3.990434 0.563482 -1.041455 13 16 0 -1.898065 -0.191123 -0.545800 14 8 0 -1.306490 1.239366 -0.438188 15 8 0 -3.205790 -0.637365 -0.140235 16 1 0 -1.150001 -0.508899 1.867410 17 1 0 -0.880026 -2.072532 1.073289 18 1 0 -0.769688 1.605979 1.629069 19 1 0 -0.000806 2.762361 0.446057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375562 0.000000 3 C 2.438597 1.431482 0.000000 4 C 2.811872 2.450332 1.417871 0.000000 5 C 2.423122 2.809730 2.459521 1.427165 0.000000 6 C 1.421946 2.430465 2.828984 2.435323 1.376949 7 H 1.090218 2.147253 3.433145 3.901888 3.398627 8 H 2.146820 1.088507 2.174114 3.430521 3.898220 9 C 3.742731 2.493906 1.435394 2.465683 3.762133 10 C 4.242003 3.751191 2.450475 1.448034 2.508964 11 H 3.418267 3.899436 3.439221 2.173971 1.089775 12 H 2.169149 3.403166 3.916395 3.429819 2.150442 13 S 4.765712 3.818952 2.835365 3.177674 4.307826 14 O 4.716031 4.071032 2.887219 2.475297 3.479257 15 O 6.006488 4.902749 3.930604 4.427998 5.667785 16 H 4.589135 3.403146 2.179410 2.809219 4.214654 17 H 4.063351 2.698950 2.169286 3.435263 4.616683 18 H 4.925654 4.210686 2.798867 2.201852 3.430269 19 H 4.856267 4.605731 3.424314 2.187611 2.724326 6 7 8 9 10 6 C 0.000000 7 H 2.167817 0.000000 8 H 3.423361 2.488478 0.000000 9 C 4.250595 4.631894 2.712185 0.000000 10 C 3.755460 5.330218 4.614517 2.795864 0.000000 11 H 2.147137 4.304445 4.987900 4.629415 2.734789 12 H 1.087671 2.473036 4.306637 5.336383 4.648211 13 S 4.977319 5.652493 4.151535 2.153866 2.901088 14 O 4.475385 5.724483 4.743261 2.755697 1.729534 15 O 6.343001 6.846303 5.007704 2.813699 3.968196 16 H 4.923555 5.527094 3.659064 1.089148 2.694369 17 H 4.863619 4.770205 2.461597 1.086157 3.880772 18 H 4.614898 6.006661 4.923567 2.684154 1.091161 19 H 4.080249 5.922582 5.546527 3.872790 1.090447 11 12 13 14 15 11 H 0.000000 12 H 2.492470 0.000000 13 S 4.923810 5.957308 0.000000 14 O 3.811706 5.373839 1.551721 0.000000 15 O 6.275315 7.351181 1.440056 2.686677 0.000000 16 H 4.935446 6.002962 2.546402 2.897706 2.876354 17 H 5.563718 5.928076 2.682826 3.665392 2.990238 18 H 3.694634 5.556730 3.038563 2.167052 3.754681 19 H 2.503853 4.793511 3.647799 2.192308 4.708907 16 17 18 19 16 H 0.000000 17 H 1.774391 0.000000 18 H 2.161979 3.721896 0.000000 19 H 3.747271 4.954053 1.824259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034290 0.7077483 0.6000610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4990855918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282264101685E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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 0.002528051 0.003213874 0.000195632 2 6 -0.002618126 0.001829037 0.003702682 3 6 0.003271399 0.000270825 -0.007496280 4 6 0.001204073 -0.005125493 -0.007655579 5 6 -0.004566104 -0.000113420 0.004160251 6 6 0.000488142 -0.003584038 0.001437469 7 1 -0.000156365 -0.000051649 -0.000023343 8 1 -0.000024958 0.000098325 0.000046315 9 6 -0.020879113 0.008870340 -0.022050389 10 6 -0.037217780 -0.011546678 -0.031133527 11 1 -0.000270525 -0.000083062 0.000116411 12 1 -0.000138602 0.000202534 0.000053372 13 16 0.023204088 -0.020069398 0.024340574 14 8 0.035062186 0.023346345 0.032199997 15 8 -0.000259087 0.003362911 0.003279663 16 1 0.001255444 -0.001035552 0.001022030 17 1 -0.000744953 0.000414812 -0.001331796 18 1 0.001545764 0.000680526 0.001014881 19 1 -0.001683535 -0.000680237 -0.001878363 ------------------------------------------------------------------- Cartesian Forces: Max 0.037217780 RMS 0.011935547 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 = 0.000007636 at pt 19 Maximum DWI gradient std dev = 0.003118476 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15380 # 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 2.775027 -1.123905 -0.431177 2 6 0 1.601715 -1.544500 0.158117 3 6 0 0.648389 -0.594691 0.633294 4 6 0 0.937456 0.784415 0.500684 5 6 0 2.154917 1.196024 -0.110100 6 6 0 3.058880 0.259032 -0.568266 7 1 0 3.498882 -1.849009 -0.803518 8 1 0 1.381236 -2.605479 0.260378 9 6 0 -0.682271 -1.003148 1.014250 10 6 0 -0.159860 1.717199 0.728987 11 1 0 2.357816 2.260723 -0.222203 12 1 0 3.989583 0.564721 -1.041116 13 16 0 -1.893572 -0.194999 -0.541109 14 8 0 -1.293317 1.248316 -0.425980 15 8 0 -3.205853 -0.636012 -0.138969 16 1 0 -1.142879 -0.514872 1.873364 17 1 0 -0.884746 -2.070034 1.064964 18 1 0 -0.760994 1.610065 1.635168 19 1 0 -0.010638 2.758338 0.435107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378706 0.000000 3 C 2.436340 1.427151 0.000000 4 C 2.808330 2.445902 1.415302 0.000000 5 C 2.422746 2.808638 2.455386 1.422916 0.000000 6 C 1.418409 2.429751 2.825430 2.432924 1.380224 7 H 1.090128 2.148653 3.429731 3.898303 3.399897 8 H 2.148479 1.088459 2.172417 3.427253 3.897084 9 C 3.749234 2.498523 1.443129 2.466303 3.761670 10 C 4.246342 3.750696 2.450972 1.458188 2.516721 11 H 3.416642 3.898212 3.436191 2.172435 1.089642 12 H 2.167633 3.404246 3.912987 3.426499 2.152054 13 S 4.761383 3.811443 2.828523 3.171641 4.302439 14 O 4.709446 4.064751 2.879056 2.459727 3.463067 15 O 6.007857 4.901665 3.931066 4.426486 5.665249 16 H 4.586045 3.396321 2.180088 2.810727 4.211502 17 H 4.065407 2.698341 2.171055 3.433178 4.613834 18 H 4.924207 4.208961 2.801974 2.203063 3.423438 19 H 4.856150 4.603348 3.422922 2.190788 2.725382 6 7 8 9 10 6 C 0.000000 7 H 2.166284 0.000000 8 H 3.421486 2.487679 0.000000 9 C 4.253666 4.637004 2.719163 0.000000 10 C 3.764227 5.334118 4.613038 2.784705 0.000000 11 H 2.148957 4.304632 4.986633 4.628586 2.745701 12 H 1.087769 2.474537 4.306684 5.339380 4.656110 13 S 4.973295 5.646518 4.144533 2.130610 2.876700 14 O 4.465484 5.718490 4.740892 2.741666 1.684792 15 O 6.342892 6.845908 5.007959 2.798780 3.945759 16 H 4.920900 5.521916 3.652877 1.090251 2.694079 17 H 4.862528 4.770353 2.463480 1.087113 3.870591 18 H 4.612141 6.004908 4.924429 2.687121 1.092704 19 H 4.083531 5.922716 5.544219 3.864618 1.092063 11 12 13 14 15 11 H 0.000000 12 H 2.491929 0.000000 13 S 4.920017 5.953041 0.000000 14 O 3.794373 5.362344 1.567393 0.000000 15 O 6.273150 7.350505 1.441627 2.700159 0.000000 16 H 4.934591 6.000157 2.548635 2.901456 2.884444 17 H 5.561157 5.927613 2.667013 3.660778 2.982183 18 H 3.687840 5.551867 3.045845 2.159296 3.764273 19 H 2.507838 4.795098 3.636019 2.160301 4.696867 16 17 18 19 16 H 0.000000 17 H 1.771630 0.000000 18 H 2.172079 3.726067 0.000000 19 H 3.750260 4.947117 1.822556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131596 0.7096549 0.6008135 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7469461726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346680052307E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-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=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-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 0.002577619 0.003078254 0.000410118 2 6 -0.002526095 0.001628883 0.003762329 3 6 0.002305546 -0.000425176 -0.008046417 4 6 0.000299470 -0.004344968 -0.008318295 5 6 -0.004503354 -0.000010601 0.004315663 6 6 0.000465858 -0.003441316 0.001707570 7 1 -0.000154977 -0.000057784 -0.000013448 8 1 0.000003165 0.000077804 0.000055864 9 6 -0.021077657 0.009109136 -0.022982120 10 6 -0.037534482 -0.012164794 -0.032054010 11 1 -0.000269206 -0.000072620 0.000134338 12 1 -0.000150378 0.000217372 0.000063200 13 16 0.025067909 -0.021519791 0.026063528 14 8 0.035281385 0.024517206 0.033068385 15 8 -0.000034958 0.003957012 0.003512671 16 1 0.001200510 -0.001041861 0.000842905 17 1 -0.000860230 0.000435314 -0.001495395 18 1 0.001535483 0.000718828 0.000778887 19 1 -0.001625609 -0.000660897 -0.001805774 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534482 RMS 0.012316077 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 = 0.000007775 at pt 29 Maximum DWI gradient std dev = 0.002779092 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42306 # 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 2.776291 -1.122435 -0.430910 2 6 0 1.600498 -1.543759 0.159964 3 6 0 0.649285 -0.595018 0.629197 4 6 0 0.937379 0.782421 0.496441 5 6 0 2.152721 1.196044 -0.107958 6 6 0 3.059097 0.257394 -0.567353 7 1 0 3.498014 -1.849361 -0.803547 8 1 0 1.381351 -2.605110 0.260754 9 6 0 -0.692608 -0.998681 1.002761 10 6 0 -0.178126 1.711193 0.713162 11 1 0 2.356276 2.260351 -0.221351 12 1 0 3.988692 0.566025 -1.040694 13 16 0 -1.888784 -0.199075 -0.536160 14 8 0 -1.280467 1.257454 -0.413786 15 8 0 -3.205806 -0.634426 -0.137634 16 1 0 -1.136293 -0.520761 1.878029 17 1 0 -0.890095 -2.067470 1.055771 18 1 0 -0.752570 1.614257 1.639644 19 1 0 -0.019865 2.754526 0.424837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381715 0.000000 3 C 2.434369 1.423058 0.000000 4 C 2.805362 2.442142 1.413492 0.000000 5 C 2.422496 2.807714 2.451861 1.418957 0.000000 6 C 1.415105 2.429126 2.822327 2.430843 1.383339 7 H 1.090029 2.149956 3.426570 3.895265 3.401198 8 H 2.150019 1.088416 2.170746 3.424620 3.896118 9 C 3.755529 2.503149 1.450232 2.466889 3.761172 10 C 4.250521 3.750233 2.451586 1.467630 2.524374 11 H 3.415196 3.897160 3.433713 2.170892 1.089514 12 H 2.166252 3.405325 3.910012 3.423466 2.153534 13 S 4.756742 3.803664 2.820749 3.164932 4.296914 14 O 4.703345 4.059057 2.871134 2.443974 3.447329 15 O 6.009130 4.900613 3.930815 4.424419 5.662624 16 H 4.582742 3.389439 2.180226 2.811971 4.208227 17 H 4.067641 2.698111 2.172503 3.431383 4.611239 18 H 4.922352 4.207072 2.804835 2.203360 3.416099 19 H 4.856091 4.601194 3.421838 2.193318 2.726328 6 7 8 9 10 6 C 0.000000 7 H 2.164914 0.000000 8 H 3.419725 2.486796 0.000000 9 C 4.256556 4.641952 2.726261 0.000000 10 C 3.772647 5.337786 4.611628 2.773441 0.000000 11 H 2.150700 4.304909 4.985540 4.627681 2.756462 12 H 1.087866 2.476104 4.306749 5.342152 4.663667 13 S 4.968990 5.640260 4.137374 2.106771 2.852416 14 O 4.455953 5.712976 4.739165 2.728063 1.640441 15 O 6.342634 6.845488 5.008425 2.783764 3.923344 16 H 4.917999 5.516595 3.646728 1.091493 2.693811 17 H 4.861650 4.770759 2.465883 1.088173 3.860385 18 H 4.608766 6.002774 4.925243 2.690104 1.094419 19 H 4.086577 5.922852 5.542204 3.856571 1.093947 11 12 13 14 15 11 H 0.000000 12 H 2.491353 0.000000 13 S 4.916138 5.948500 0.000000 14 O 3.777398 5.351180 1.583193 0.000000 15 O 6.270845 7.349653 1.443226 2.713375 0.000000 16 H 4.933561 5.997126 2.549124 2.904350 2.891141 17 H 5.558777 5.927312 2.650005 3.656106 2.973272 18 H 3.680444 5.546402 3.051766 2.150014 3.772752 19 H 2.511537 4.796441 3.624932 2.129232 4.685252 16 17 18 19 16 H 0.000000 17 H 1.768906 0.000000 18 H 2.182286 3.730273 0.000000 19 H 3.753090 4.940346 1.820117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229256 0.7116238 0.6015668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0058128134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411071659609E-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 0.002484777 0.002779166 0.000689861 2 6 -0.002310246 0.001319729 0.003640929 3 6 0.001085979 -0.001004433 -0.008421709 4 6 -0.000778506 -0.003489701 -0.008749175 5 6 -0.004271290 0.000080817 0.004268299 6 6 0.000399276 -0.003077789 0.001983413 7 1 -0.000141615 -0.000058673 0.000007149 8 1 0.000035523 0.000051688 0.000073667 9 6 -0.020461143 0.008952907 -0.023207503 10 6 -0.035644128 -0.011980380 -0.031139636 11 1 -0.000256816 -0.000058547 0.000157995 12 1 -0.000153900 0.000224135 0.000082734 13 16 0.026342038 -0.022212739 0.027084504 14 8 0.033269949 0.024332582 0.032043953 15 8 0.000324082 0.004598377 0.003653102 16 1 0.001072658 -0.001005097 0.000602638 17 1 -0.000954445 0.000436228 -0.001619675 18 1 0.001434831 0.000710356 0.000503047 19 1 -0.001477025 -0.000598625 -0.001653593 ------------------------------------------------------------------- Cartesian Forces: Max 0.035644128 RMS 0.012113572 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= -0.0010914501 Current lowest Hessian eigenvalue = 0.0002127664 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007736 at pt 29 Maximum DWI gradient std dev = 0.002569348 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69231 # 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 2.777539 -1.121079 -0.430469 2 6 0 1.599356 -1.543162 0.161800 3 6 0 0.649549 -0.595628 0.624731 4 6 0 0.936717 0.780770 0.491815 5 6 0 2.150570 1.196107 -0.105781 6 6 0 3.059279 0.255907 -0.566249 7 1 0 3.497218 -1.849716 -0.803411 8 1 0 1.381675 -2.604893 0.261288 9 6 0 -0.702973 -0.994160 0.990735 10 6 0 -0.195796 1.705202 0.697485 11 1 0 2.354761 2.260050 -0.220287 12 1 0 3.987764 0.567414 -1.040097 13 16 0 -1.883560 -0.203429 -0.530829 14 8 0 -1.268169 1.266735 -0.401739 15 8 0 -3.205594 -0.632502 -0.136189 16 1 0 -1.130325 -0.526635 1.881324 17 1 0 -0.896209 -2.064831 1.045480 18 1 0 -0.744507 1.618500 1.642582 19 1 0 -0.028386 2.751014 0.415213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384577 0.000000 3 C 2.432670 1.419245 0.000000 4 C 2.802902 2.438987 1.412305 0.000000 5 C 2.422367 2.806960 2.448882 1.415296 0.000000 6 C 1.412057 2.428597 2.819635 2.429043 1.386275 7 H 1.089925 2.151161 3.423674 3.892715 3.402526 8 H 2.151434 1.088374 2.169158 3.422550 3.895323 9 C 3.761634 2.507838 1.456745 2.467364 3.760628 10 C 4.254511 3.749852 2.452289 1.476300 2.531767 11 H 3.413934 3.896286 3.431720 2.169379 1.089395 12 H 2.165016 3.406402 3.907428 3.420696 2.154874 13 S 4.751631 3.795434 2.811722 3.157280 4.291103 14 O 4.697897 4.054108 2.863508 2.428194 3.432252 15 O 6.010257 4.899555 3.929694 4.421592 5.659790 16 H 4.579208 3.382491 2.179848 2.812953 4.204842 17 H 4.070076 2.698309 2.173696 3.429811 4.608901 18 H 4.920125 4.205057 2.807450 2.202855 3.408321 19 H 4.856078 4.599315 3.421039 2.195257 2.727089 6 7 8 9 10 6 C 0.000000 7 H 2.163720 0.000000 8 H 3.418092 2.485840 0.000000 9 C 4.259274 4.646778 2.733553 0.000000 10 C 3.780608 5.341206 4.610380 2.762206 0.000000 11 H 2.152353 4.305277 4.984625 4.626683 2.766858 12 H 1.087957 2.477735 4.306835 5.344699 4.670752 13 S 4.964263 5.633590 4.129920 2.081873 2.828458 14 O 4.446982 5.708110 4.738226 2.714788 1.597038 15 O 6.342150 6.845034 5.009127 2.768369 3.901123 16 H 4.914852 5.511125 3.640580 1.092867 2.693680 17 H 4.861006 4.771465 2.468883 1.089345 3.850302 18 H 4.604821 6.000302 4.926020 2.693069 1.096270 19 H 4.089315 5.922975 5.540551 3.848717 1.096096 11 12 13 14 15 11 H 0.000000 12 H 2.490743 0.000000 13 S 4.912080 5.943568 0.000000 14 O 3.761014 5.340541 1.598985 0.000000 15 O 6.268292 7.348554 1.444859 2.726029 0.000000 16 H 4.932363 5.993870 2.547608 2.906467 2.896258 17 H 5.556578 5.927185 2.631430 3.651318 2.963303 18 H 3.672510 5.540391 3.056236 2.139441 3.779945 19 H 2.514815 4.797446 3.614609 2.099419 4.674065 16 17 18 19 16 H 0.000000 17 H 1.766208 0.000000 18 H 2.192591 3.734497 0.000000 19 H 3.755893 4.933833 1.817099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1328139 0.7136847 0.6023327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2774615872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472294181140E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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=7.27D-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 0.002273003 0.002371348 0.001022477 2 6 -0.002021324 0.000942811 0.003366077 3 6 -0.000230737 -0.001402617 -0.008668758 4 6 -0.001861613 -0.002709516 -0.008953040 5 6 -0.003919788 0.000147577 0.004042310 6 6 0.000297702 -0.002557436 0.002255118 7 1 -0.000116743 -0.000053560 0.000039570 8 1 0.000068143 0.000023151 0.000100064 9 6 -0.019180196 0.008418218 -0.022768097 10 6 -0.031633058 -0.010859657 -0.028315992 11 1 -0.000235003 -0.000042878 0.000188184 12 1 -0.000148310 0.000222377 0.000112761 13 16 0.026971176 -0.022246560 0.027332876 14 8 0.029049745 0.022839026 0.029063258 15 8 0.000787246 0.005264600 0.003728130 16 1 0.000893769 -0.000939399 0.000337243 17 1 -0.001014306 0.000414328 -0.001691668 18 1 0.001266196 0.000661671 0.000242772 19 1 -0.001245902 -0.000493482 -0.001433285 ------------------------------------------------------------------- Cartesian Forces: Max 0.031633058 RMS 0.011356348 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 = 0.000007639 at pt 29 Maximum DWI gradient std dev = 0.002595842 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96153 # 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 2.778771 -1.119831 -0.429773 2 6 0 1.598267 -1.542728 0.163638 3 6 0 0.649075 -0.596486 0.619662 4 6 0 0.935382 0.779360 0.486634 5 6 0 2.148417 1.196204 -0.103545 6 6 0 3.059415 0.254592 -0.564871 7 1 0 3.496545 -1.850050 -0.802988 8 1 0 1.382248 -2.604850 0.262091 9 6 0 -0.713563 -0.989560 0.977833 10 6 0 -0.212520 1.699478 0.682260 11 1 0 2.353258 2.259823 -0.218873 12 1 0 3.986809 0.568912 -1.039189 13 16 0 -1.877702 -0.208205 -0.524951 14 8 0 -1.256806 1.276121 -0.390071 15 8 0 -3.205143 -0.630076 -0.134561 16 1 0 -1.125045 -0.532643 1.883145 17 1 0 -0.903249 -2.062131 1.033769 18 1 0 -0.736832 1.622775 1.644153 19 1 0 -0.036003 2.747954 0.406267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387288 0.000000 3 C 2.431216 1.415732 0.000000 4 C 2.800859 2.436357 1.411602 0.000000 5 C 2.422353 2.806386 2.446384 1.411923 0.000000 6 C 1.409274 2.428176 2.817302 2.427460 1.389018 7 H 1.089821 2.152272 3.421030 3.890563 3.403871 8 H 2.152727 1.088330 2.167701 3.420963 3.894704 9 C 3.767588 2.512660 1.462729 2.467666 3.760036 10 C 4.258279 3.749642 2.453103 1.484104 2.538661 11 H 3.412858 3.895602 3.430143 2.167921 1.089286 12 H 2.163931 3.407484 3.905177 3.418133 2.156063 13 S 4.745826 3.786484 2.800983 3.148338 4.284808 14 O 4.693405 4.050178 2.856327 2.412690 3.418191 15 O 6.011176 4.898428 3.927464 4.417730 5.656577 16 H 4.575387 3.375412 2.178983 2.813708 4.201358 17 H 4.072733 2.698979 2.174698 3.428410 4.606832 18 H 4.917573 4.202977 2.809882 2.201703 3.400158 19 H 4.856097 4.597788 3.420547 2.196681 2.727549 6 7 8 9 10 6 C 0.000000 7 H 2.162707 0.000000 8 H 3.416601 2.484828 0.000000 9 C 4.261832 4.651535 2.741144 0.000000 10 C 3.787953 5.344369 4.609454 2.751242 0.000000 11 H 2.153909 4.305735 4.983897 4.625579 2.776552 12 H 1.088042 2.479421 4.306952 5.347028 4.677171 13 S 4.958921 5.626322 4.121967 2.055260 2.805253 14 O 4.438901 5.704191 4.738339 2.701775 1.555525 15 O 6.341332 6.844542 5.010112 2.752203 3.879408 16 H 4.911438 5.505449 3.634333 1.094387 2.693917 17 H 4.860613 4.772509 2.472554 1.090650 3.840621 18 H 4.600348 5.997541 4.926805 2.696075 1.098191 19 H 4.091647 5.923076 5.539380 3.841196 1.098468 11 12 13 14 15 11 H 0.000000 12 H 2.490098 0.000000 13 S 4.907735 5.938084 0.000000 14 O 3.745602 5.330760 1.614599 0.000000 15 O 6.265336 7.347115 1.446540 2.737680 0.000000 16 H 4.931017 5.990368 2.543753 2.908006 2.899558 17 H 5.554569 5.927243 2.610787 3.646403 2.952032 18 H 3.664062 5.533872 3.059262 2.128053 3.785725 19 H 2.517466 4.797976 3.605260 2.071426 4.663371 16 17 18 19 16 H 0.000000 17 H 1.763511 0.000000 18 H 2.203100 3.738823 0.000000 19 H 3.758922 4.927757 1.813712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428917 0.7158755 0.6031229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5623023171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527455804661E-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 0.001965461 0.001902770 0.001396467 2 6 -0.001706113 0.000536302 0.002958093 3 6 -0.001514894 -0.001601750 -0.008817179 4 6 -0.002801342 -0.002085346 -0.008918623 5 6 -0.003480713 0.000179697 0.003655566 6 6 0.000173573 -0.001942734 0.002509590 7 1 -0.000080676 -0.000042214 0.000085658 8 1 0.000097017 -0.000004966 0.000134379 9 6 -0.017325702 0.007504708 -0.021650152 10 6 -0.025713111 -0.008759214 -0.023648515 11 1 -0.000204796 -0.000027213 0.000224911 12 1 -0.000132361 0.000211362 0.000153845 13 16 0.026859448 -0.021697182 0.026675794 14 8 0.022781122 0.020157584 0.024208017 15 8 0.001314664 0.005929445 0.003768220 16 1 0.000685891 -0.000858451 0.000077602 17 1 -0.001025907 0.000365662 -0.001698748 18 1 0.001055102 0.000582351 0.000042634 19 1 -0.000946662 -0.000350810 -0.001157560 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859448 RMS 0.010112737 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 = 0.000007338 at pt 29 Maximum DWI gradient std dev = 0.002959181 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.23067 # 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 2.779987 -1.118692 -0.428685 2 6 0 1.597197 -1.542494 0.165481 3 6 0 0.647676 -0.597573 0.613618 4 6 0 0.933241 0.778074 0.480642 5 6 0 2.146209 1.196327 -0.101229 6 6 0 3.059487 0.253478 -0.563082 7 1 0 3.496090 -1.850327 -0.802045 8 1 0 1.383126 -2.605017 0.263345 9 6 0 -0.724595 -0.984896 0.963631 10 6 0 -0.227675 1.694462 0.668036 11 1 0 2.351762 2.259677 -0.216883 12 1 0 3.985865 0.570548 -1.037735 13 16 0 -1.870931 -0.213624 -0.518327 14 8 0 -1.247056 1.285559 -0.379205 15 8 0 -3.204335 -0.626880 -0.132621 16 1 0 -1.120554 -0.539043 1.883314 17 1 0 -0.911391 -2.059450 1.020207 18 1 0 -0.729530 1.627099 1.644633 19 1 0 -0.042354 2.745603 0.398142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389832 0.000000 3 C 2.429961 1.412549 0.000000 4 C 2.799119 2.434174 1.411253 0.000000 5 C 2.422440 2.806010 2.444317 1.408829 0.000000 6 C 1.406781 2.427883 2.815270 2.426002 1.391528 7 H 1.089721 2.153291 3.418620 3.888699 3.405206 8 H 2.153901 1.088282 2.166428 3.419784 3.894282 9 C 3.773398 2.517672 1.468215 2.467744 3.759411 10 C 4.261767 3.749748 2.454104 1.490842 2.544647 11 H 3.411980 3.895135 3.428924 2.166539 1.089192 12 H 2.163011 3.408579 3.903201 3.415706 2.157076 13 S 4.739010 3.776427 2.787848 3.137640 4.277774 14 O 4.690409 4.047758 2.849893 2.398035 3.405800 15 O 6.011792 4.897134 3.923738 4.412429 5.652733 16 H 4.571165 3.368091 2.177657 2.814314 4.197816 17 H 4.075608 2.700151 2.175567 3.427148 4.605065 18 H 4.914746 4.200937 2.812269 2.200120 3.391677 19 H 4.856132 4.596741 3.420437 2.197671 2.727532 6 7 8 9 10 6 C 0.000000 7 H 2.161879 0.000000 8 H 3.415283 2.483793 0.000000 9 C 4.264235 4.656261 2.749124 0.000000 10 C 3.794407 5.347252 4.609119 2.741034 0.000000 11 H 2.155357 4.306278 4.983384 4.624374 2.784968 12 H 1.088120 2.481142 4.307119 5.349140 4.682601 13 S 4.952697 5.618204 4.113230 2.026116 2.783620 14 O 4.432304 5.701755 4.739970 2.689078 1.517581 15 O 6.340016 6.844023 5.011449 2.734786 3.858781 16 H 4.907717 5.499457 3.627805 1.096078 2.694936 17 H 4.860485 4.773911 2.476953 1.092136 3.831886 18 H 4.595377 5.994547 4.927686 2.699317 1.100063 19 H 4.093416 5.923141 5.538889 3.834299 1.100946 11 12 13 14 15 11 H 0.000000 12 H 2.489426 0.000000 13 S 4.902981 5.931843 0.000000 14 O 3.731856 5.322439 1.629763 0.000000 15 O 6.261752 7.345205 1.448281 2.747576 0.000000 16 H 4.929568 5.986588 2.537093 2.909324 2.900664 17 H 5.552785 5.927489 2.587446 3.641444 2.939194 18 H 3.655101 5.526875 3.060957 2.116696 3.789950 19 H 2.519161 4.797827 3.597309 2.046290 4.653330 16 17 18 19 16 H 0.000000 17 H 1.760779 0.000000 18 H 2.214055 3.743478 0.000000 19 H 3.762599 4.922471 1.810249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531642 0.7182429 0.6039475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8577981858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574262016018E-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=9.45D-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 0.001587992 0.001416368 0.001797631 2 6 -0.001409078 0.000137134 0.002427681 3 6 -0.002642211 -0.001613067 -0.008867645 4 6 -0.003473550 -0.001635606 -0.008613566 5 6 -0.002971413 0.000171633 0.003120420 6 6 0.000046434 -0.001299722 0.002726709 7 1 -0.000033573 -0.000025230 0.000148122 8 1 0.000117709 -0.000029889 0.000173962 9 6 -0.014923134 0.006185492 -0.019765317 10 6 -0.018417325 -0.005827402 -0.017538851 11 1 -0.000166585 -0.000012909 0.000266344 12 1 -0.000104011 0.000189748 0.000206212 13 16 0.025850128 -0.020578977 0.024894744 14 8 0.014964686 0.016556617 0.017906328 15 8 0.001853074 0.006556854 0.003805487 16 1 0.000472366 -0.000774899 -0.000146557 17 1 -0.000973100 0.000284903 -0.001626070 18 1 0.000828157 0.000484588 -0.000069277 19 1 -0.000606566 -0.000185634 -0.000846357 ------------------------------------------------------------------- Cartesian Forces: Max 0.025850128 RMS 0.008533552 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003688343 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49959 # 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 2.781170 -1.117674 -0.426976 2 6 0 1.596090 -1.542528 0.167281 3 6 0 0.645073 -0.598877 0.606064 4 6 0 0.930126 0.776796 0.473534 5 6 0 2.143908 1.196459 -0.098847 6 6 0 3.059480 0.252617 -0.560682 7 1 0 3.496055 -1.850479 -0.800126 8 1 0 1.384372 -2.605454 0.265318 9 6 0 -0.736124 -0.980370 0.947823 10 6 0 -0.240199 1.690885 0.655749 11 1 0 2.350319 2.259625 -0.213969 12 1 0 3.985046 0.572314 -1.035323 13 16 0 -1.862942 -0.219955 -0.510819 14 8 0 -1.240083 1.294901 -0.369847 15 8 0 -3.202998 -0.622501 -0.130156 16 1 0 -1.117015 -0.546233 1.881600 17 1 0 -0.920636 -2.057058 1.004430 18 1 0 -0.722579 1.631509 1.644427 19 1 0 -0.046829 2.744359 0.391179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392141 0.000000 3 C 2.428834 1.409766 0.000000 4 C 2.797552 2.432399 1.411134 0.000000 5 C 2.422598 2.805883 2.442670 1.406059 0.000000 6 C 1.404646 2.427753 2.813485 2.424565 1.393700 7 H 1.089635 2.154200 3.416427 3.887001 3.406452 8 H 2.154949 1.088231 2.165414 3.418963 3.894104 9 C 3.778926 2.522794 1.473106 2.467585 3.758815 10 C 4.264853 3.750402 2.455440 1.496135 2.549086 11 H 3.411328 3.894943 3.428025 2.165269 1.089120 12 H 2.162283 3.409682 3.901444 3.413356 2.157854 13 S 4.730825 3.764827 2.771488 3.124691 4.269754 14 O 4.689803 4.047639 2.844751 2.385273 3.396252 15 O 6.011952 4.895525 3.917936 4.405132 5.647920 16 H 4.566389 3.360421 2.175940 2.814932 4.194373 17 H 4.078569 2.701752 2.176334 3.426062 4.603696 18 H 4.911719 4.199131 2.814835 2.198400 3.383049 19 H 4.856157 4.596381 3.420838 2.198301 2.726803 6 7 8 9 10 6 C 0.000000 7 H 2.161236 0.000000 8 H 3.414210 2.482814 0.000000 9 C 4.266433 4.660875 2.757392 0.000000 10 C 3.799500 5.349806 4.609793 2.732554 0.000000 11 H 2.156665 4.306883 4.983148 4.623144 2.791175 12 H 1.088193 2.482812 4.307364 5.350995 4.686536 13 S 4.945306 5.609024 4.103418 1.993887 2.765048 14 O 4.428206 5.701715 4.743834 2.677141 1.486075 15 O 6.337966 6.843544 5.013229 2.715801 3.840258 16 H 4.903673 5.493006 3.620730 1.097948 2.697446 17 H 4.860606 4.775589 2.481951 1.093849 3.825134 18 H 4.589970 5.991407 4.928797 2.703212 1.101681 19 H 4.094383 5.923155 5.539375 3.828654 1.103267 11 12 13 14 15 11 H 0.000000 12 H 2.488770 0.000000 13 S 4.897755 5.924674 0.000000 14 O 3.721018 5.316668 1.643964 0.000000 15 O 6.257236 7.342676 1.450068 2.754436 0.000000 16 H 4.928149 5.982526 2.527159 2.911002 2.899018 17 H 5.551341 5.927892 2.561029 3.636800 2.924794 18 H 3.645664 5.519483 3.061607 2.106754 3.792385 19 H 2.519422 4.796739 3.591521 2.025819 4.644237 16 17 18 19 16 H 0.000000 17 H 1.758005 0.000000 18 H 2.225847 3.748914 0.000000 19 H 3.767579 4.918661 1.807126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634233 0.7208231 0.6048045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1539682181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611684302226E-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=8.29D-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=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 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 0.001184528 0.000958077 0.002196319 2 6 -0.001175685 -0.000211163 0.001785350 3 6 -0.003451620 -0.001467865 -0.008771531 4 6 -0.003787672 -0.001320274 -0.008003466 5 6 -0.002414789 0.000126989 0.002462261 6 6 -0.000049820 -0.000714378 0.002875757 7 1 0.000023390 -0.000005176 0.000228722 8 1 0.000124852 -0.000048397 0.000211246 9 6 -0.011979615 0.004428691 -0.016979386 10 6 -0.010956884 -0.002589704 -0.011069657 11 1 -0.000121308 -0.000001620 0.000305838 12 1 -0.000061126 0.000156179 0.000268228 13 16 0.023745050 -0.018826000 0.021721424 14 8 0.006819414 0.012602960 0.011289228 15 8 0.002321853 0.007088886 0.003869545 16 1 0.000283326 -0.000700475 -0.000299990 17 1 -0.000839285 0.000167354 -0.001458055 18 1 0.000614112 0.000385011 -0.000092069 19 1 -0.000278723 -0.000029093 -0.000539763 ------------------------------------------------------------------- Cartesian Forces: Max 0.023745050 RMS 0.006885710 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 = 0.000004928 at pt 33 Maximum DWI gradient std dev = 0.004423808 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26848 NET REACTION COORDINATE UP TO THIS POINT = 3.76807 # 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 2.782283 -1.116824 -0.424346 2 6 0 1.594867 -1.542911 0.168853 3 6 0 0.641061 -0.600349 0.596513 4 6 0 0.925942 0.775461 0.465154 5 6 0 2.141547 1.196569 -0.096526 6 6 0 3.059406 0.252066 -0.557457 7 1 0 3.496800 -1.850418 -0.796469 8 1 0 1.385963 -2.606211 0.268267 9 6 0 -0.747582 -0.976663 0.930900 10 6 0 -0.248904 1.689587 0.646452 11 1 0 2.349070 2.259678 -0.209764 12 1 0 3.984639 0.574088 -1.031339 13 16 0 -1.853695 -0.227294 -0.502708 14 8 0 -1.237315 1.303863 -0.362753 15 8 0 -3.200948 -0.616445 -0.126887 16 1 0 -1.114524 -0.554690 1.878049 17 1 0 -0.930270 -2.055648 0.986828 18 1 0 -0.716008 1.636033 1.644024 19 1 0 -0.048797 2.744631 0.385794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394056 0.000000 3 C 2.427701 1.407502 0.000000 4 C 2.796061 2.431070 1.411123 0.000000 5 C 2.422767 2.806071 2.441450 1.403749 0.000000 6 C 1.402988 2.427826 2.811877 2.423085 1.395353 7 H 1.089573 2.154938 3.414428 3.885388 3.407457 8 H 2.155852 1.088178 2.164741 3.418492 3.894242 9 C 3.783687 2.527533 1.477077 2.467295 3.758405 10 C 4.267394 3.751884 2.457304 1.499586 2.551340 11 H 3.410936 3.895106 3.427409 2.164187 1.089077 12 H 2.161778 3.410741 3.899837 3.411110 2.158321 13 S 4.721197 3.751589 2.751592 3.109446 4.260789 14 O 4.692621 4.050676 2.841569 2.375778 3.391031 15 O 6.011482 4.893429 3.909552 4.395354 5.641825 16 H 4.560935 3.352422 2.174051 2.815862 4.191402 17 H 4.081158 2.703386 2.176998 3.425324 4.602894 18 H 4.908607 4.197851 2.817858 2.196889 3.374650 19 H 4.856149 4.596924 3.421871 2.198646 2.725203 6 7 8 9 10 6 C 0.000000 7 H 2.160759 0.000000 8 H 3.413500 2.482039 0.000000 9 C 4.268271 4.664979 2.765235 0.000000 10 C 3.802733 5.352005 4.611908 2.727358 0.000000 11 H 2.157770 4.307482 4.983268 4.622150 2.794204 12 H 1.088265 2.484227 4.307714 5.352488 4.688519 13 S 4.936733 5.598984 4.092558 1.959660 2.751428 14 O 4.427866 5.705212 4.750627 2.667241 1.464320 15 O 6.334961 6.843307 5.015483 2.695863 3.824971 16 H 4.899412 5.486007 3.612834 1.099908 2.702390 17 H 4.860851 4.777155 2.486841 1.095770 3.821898 18 H 4.584281 5.988247 4.930276 2.708454 1.102817 19 H 4.094329 5.923131 5.541106 3.825372 1.105035 11 12 13 14 15 11 H 0.000000 12 H 2.488230 0.000000 13 S 4.892246 5.916740 0.000000 14 O 3.714720 5.314921 1.656488 0.000000 15 O 6.251532 7.339487 1.451816 2.756641 0.000000 16 H 4.927079 5.978306 2.514271 2.913844 2.894261 17 H 5.550490 5.928308 2.532649 3.633450 2.909923 18 H 3.635954 5.511931 3.061826 2.099822 3.792718 19 H 2.517863 4.794594 3.588792 2.012140 4.636348 16 17 18 19 16 H 0.000000 17 H 1.755307 0.000000 18 H 2.238939 3.755839 0.000000 19 H 3.774668 4.917410 1.804800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730146 0.7235775 0.6056591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4286136290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640545315215E-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 0.000841334 0.000578375 0.002527796 2 6 -0.001035026 -0.000457680 0.001070054 3 6 -0.003739046 -0.001223247 -0.008410581 4 6 -0.003729826 -0.001055176 -0.007127248 5 6 -0.001875937 0.000066063 0.001758088 6 6 -0.000068015 -0.000294223 0.002926147 7 1 0.000084808 0.000012145 0.000321398 8 1 0.000113693 -0.000057029 0.000229894 9 6 -0.008644972 0.002312753 -0.013317747 10 6 -0.005203398 0.000011497 -0.005987853 11 1 -0.000074080 0.000004258 0.000328131 12 1 -0.000005550 0.000112683 0.000333131 13 16 0.020488736 -0.016370087 0.017122334 14 8 0.000303529 0.009154930 0.006172242 15 8 0.002610429 0.007445488 0.003965117 16 1 0.000156532 -0.000642717 -0.000345655 17 1 -0.000624005 0.000020576 -0.001196325 18 1 0.000442457 0.000303947 -0.000063863 19 1 -0.000041661 0.000077444 -0.000305060 ------------------------------------------------------------------- Cartesian Forces: Max 0.020488736 RMS 0.005431621 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 = 0.000002999 at pt 33 Maximum DWI gradient std dev = 0.004158626 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 4.03614 # 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 2.783351 -1.116194 -0.420565 2 6 0 1.593447 -1.543678 0.169853 3 6 0 0.635879 -0.601886 0.584950 4 6 0 0.920807 0.774121 0.455647 5 6 0 2.139190 1.196635 -0.094493 6 6 0 3.059365 0.251793 -0.553276 7 1 0 3.498785 -1.850120 -0.790185 8 1 0 1.387684 -2.607272 0.272093 9 6 0 -0.757616 -0.974960 0.914592 10 6 0 -0.253876 1.690720 0.640059 11 1 0 2.348203 2.259805 -0.204230 12 1 0 3.985095 0.575620 -1.025118 13 16 0 -1.843697 -0.235315 -0.494931 14 8 0 -1.239271 1.312294 -0.357741 15 8 0 -3.198131 -0.608336 -0.122550 16 1 0 -1.112669 -0.564854 1.873531 17 1 0 -0.938590 -2.056298 0.969031 18 1 0 -0.709768 1.640766 1.643696 19 1 0 -0.048450 2.746384 0.381751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395424 0.000000 3 C 2.426357 1.405778 0.000000 4 C 2.794658 2.430291 1.411134 0.000000 5 C 2.422900 2.806604 2.440546 1.402009 0.000000 6 C 1.401851 2.428075 2.810268 2.421607 1.396399 7 H 1.089546 2.155433 3.412523 3.883904 3.408108 8 H 2.156612 1.088129 2.164408 3.418404 3.894722 9 C 3.786957 2.530924 1.479756 2.467189 3.758400 10 C 4.269478 3.754334 2.459826 1.501346 2.551559 11 H 3.410796 3.895648 3.426971 2.163366 1.089063 12 H 2.161459 3.411650 3.898216 3.409095 2.158492 13 S 4.710738 3.737340 2.729252 3.092740 4.251379 14 O 4.699254 4.056996 2.840588 2.370056 3.390675 15 O 6.010396 4.890765 3.898747 4.383052 5.634332 16 H 4.554759 3.344201 2.172380 2.817494 4.189338 17 H 4.082600 2.704196 2.177564 3.425229 4.602759 18 H 4.905495 4.197344 2.821560 2.195748 3.366767 19 H 4.856163 4.598407 3.423522 2.198804 2.722921 6 7 8 9 10 6 C 0.000000 7 H 2.160383 0.000000 8 H 3.413211 2.481625 0.000000 9 C 4.269532 4.667881 2.771202 0.000000 10 C 3.804225 5.354027 4.615501 2.726715 0.000000 11 H 2.158633 4.307977 4.983766 4.621859 2.794190 12 H 1.088336 2.485137 4.308144 5.353512 4.688832 13 S 4.927544 5.588996 4.081216 1.927018 2.743236 14 O 4.431835 5.712884 4.760313 2.661269 1.452520 15 O 6.331003 6.843715 5.018086 2.676973 3.812593 16 H 4.895117 5.478394 3.603865 1.101733 2.710459 17 H 4.860900 4.777829 2.490150 1.097727 3.823244 18 H 4.578460 5.985147 4.932183 2.715862 1.103458 19 H 4.093381 5.923188 5.544018 3.825603 1.106051 11 12 13 14 15 11 H 0.000000 12 H 2.487922 0.000000 13 S 4.886937 5.908767 0.000000 14 O 3.713665 5.318090 1.667107 0.000000 15 O 6.244575 7.335879 1.453376 2.753410 0.000000 16 H 4.926806 5.974115 2.500522 2.918610 2.887106 17 H 5.550522 5.928431 2.505669 3.632925 2.897182 18 H 3.626187 5.504439 3.062548 2.096191 3.790782 19 H 2.514772 4.791762 3.589152 2.005372 4.629142 16 17 18 19 16 H 0.000000 17 H 1.752949 0.000000 18 H 2.253865 3.765077 0.000000 19 H 3.784476 4.919654 1.803397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810817 0.7263695 0.6064450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6584167695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662776593191E-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 0.000665531 0.000301087 0.002707808 2 6 -0.000944092 -0.000577931 0.000363739 3 6 -0.003411286 -0.000962041 -0.007644490 4 6 -0.003403722 -0.000781826 -0.006151401 5 6 -0.001447471 0.000016698 0.001121104 6 6 0.000019049 -0.000093110 0.002885097 7 1 0.000140376 0.000021092 0.000405435 8 1 0.000085760 -0.000055210 0.000210365 9 6 -0.005354180 0.000175091 -0.009273994 10 6 -0.002200512 0.001307414 -0.003286264 11 1 -0.000036179 0.000003179 0.000314750 12 1 0.000052220 0.000068732 0.000389737 13 16 0.016454222 -0.013351472 0.011754417 14 8 -0.003392327 0.006707362 0.003571408 15 8 0.002640857 0.007571785 0.004035340 16 1 0.000112191 -0.000597502 -0.000285268 17 1 -0.000367785 -0.000122053 -0.000885682 18 1 0.000327954 0.000251019 -0.000039846 19 1 0.000059395 0.000117686 -0.000192254 ------------------------------------------------------------------- Cartesian Forces: Max 0.016454222 RMS 0.004215934 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 = 0.000001737 at pt 33 Maximum DWI gradient std dev = 0.003464769 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.30432 # 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 2.784612 -1.115810 -0.415550 2 6 0 1.591836 -1.544798 0.169914 3 6 0 0.630250 -0.603430 0.571913 4 6 0 0.914926 0.772892 0.445168 5 6 0 2.136815 1.196650 -0.092943 6 6 0 3.059566 0.251651 -0.548019 7 1 0 3.502452 -1.849665 -0.780628 8 1 0 1.389198 -2.608563 0.276078 9 6 0 -0.764895 -0.976338 0.900816 10 6 0 -0.256784 1.693449 0.635077 11 1 0 2.347725 2.259932 -0.197895 12 1 0 3.986870 0.576745 -1.016052 13 16 0 -1.833699 -0.243460 -0.488579 14 8 0 -1.245251 1.320320 -0.353520 15 8 0 -3.194662 -0.597889 -0.116941 16 1 0 -1.110424 -0.577073 1.869439 17 1 0 -0.943812 -2.059887 0.952881 18 1 0 -0.703599 1.645909 1.643310 19 1 0 -0.047047 2.749023 0.377760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396250 0.000000 3 C 2.424643 1.404430 0.000000 4 C 2.793521 2.430157 1.411158 0.000000 5 C 2.423054 2.807425 2.439685 1.400767 0.000000 6 C 1.401106 2.428351 2.808378 2.420247 1.396992 7 H 1.089550 2.155674 3.410574 3.882741 3.408506 8 H 2.157276 1.088085 2.164273 3.418737 3.895479 9 C 3.788308 2.532103 1.481104 2.467634 3.758904 10 C 4.271515 3.757661 2.463021 1.502130 2.550714 11 H 3.410847 3.896488 3.426538 2.162806 1.089066 12 H 2.161196 3.412279 3.896324 3.407415 2.158498 13 S 4.700545 3.723088 2.706523 3.075677 4.242102 14 O 4.709392 4.065950 2.841609 2.367265 3.394344 15 O 6.009087 4.887687 3.886451 4.368491 5.625442 16 H 4.547826 3.335728 2.171224 2.820105 4.188269 17 H 4.082283 2.703306 2.178090 3.425976 4.603156 18 H 4.902409 4.197681 2.826052 2.194840 3.359220 19 H 4.856394 4.600656 3.425692 2.198870 2.720418 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.413223 2.481612 0.000000 9 C 4.270080 4.669069 2.773910 0.000000 10 C 3.804823 5.356280 4.620113 2.730670 0.000000 11 H 2.159281 4.308336 4.984543 4.622663 2.792528 12 H 1.088409 2.485469 4.308560 5.354038 4.688481 13 S 4.918608 5.580295 4.070071 1.899966 2.738773 14 O 4.439745 5.724676 4.772089 2.660590 1.446933 15 O 6.326366 6.845346 5.020861 2.661356 3.800906 16 H 4.890777 5.470006 3.593586 1.103192 2.721694 17 H 4.860344 4.776873 2.490391 1.099454 3.828908 18 H 4.572449 5.982088 4.934537 2.726029 1.103828 19 H 4.092063 5.923575 5.547690 3.829779 1.106543 11 12 13 14 15 11 H 0.000000 12 H 2.487829 0.000000 13 S 4.882189 5.901693 0.000000 14 O 3.717064 5.326062 1.676281 0.000000 15 O 6.236324 7.332296 1.454633 2.745123 0.000000 16 H 4.927601 5.969904 2.488910 2.925717 2.879268 17 H 5.551516 5.927913 2.483770 3.636392 2.889339 18 H 3.616301 5.496891 3.064603 2.094450 3.786622 19 H 2.511080 4.788944 3.591325 2.002911 4.621041 16 17 18 19 16 H 0.000000 17 H 1.751164 0.000000 18 H 2.271187 3.777210 0.000000 19 H 3.797208 4.925501 1.802647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872739 0.7290389 0.6070968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8353931063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000125 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680049136824E-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 0.000702494 0.000107647 0.002694003 2 6 -0.000791447 -0.000597881 -0.000242088 3 6 -0.002638364 -0.000759164 -0.006452452 4 6 -0.002948567 -0.000533291 -0.005232088 5 6 -0.001157503 -0.000016305 0.000601053 6 6 0.000193987 -0.000045280 0.002799296 7 1 0.000181330 0.000023245 0.000454314 8 1 0.000051763 -0.000047862 0.000147361 9 6 -0.002644215 -0.001487522 -0.005685690 10 6 -0.001184092 0.001511878 -0.002293556 11 1 -0.000018135 -0.000002591 0.000259318 12 1 0.000099239 0.000036763 0.000429535 13 16 0.012327556 -0.010187484 0.006804187 14 8 -0.004902739 0.004977993 0.002728487 15 8 0.002426986 0.007464214 0.003983469 16 1 0.000123600 -0.000548581 -0.000180802 17 1 -0.000137913 -0.000218656 -0.000597696 18 1 0.000258033 0.000214198 -0.000038483 19 1 0.000057989 0.000108679 -0.000178168 ------------------------------------------------------------------- Cartesian Forces: Max 0.012327556 RMS 0.003221734 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003491770 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.57255 # 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 2.786511 -1.115685 -0.409443 2 6 0 1.590296 -1.546198 0.168791 3 6 0 0.625108 -0.605025 0.558513 4 6 0 0.908589 0.771811 0.433929 5 6 0 2.134361 1.196600 -0.092064 6 6 0 3.060300 0.251513 -0.541579 7 1 0 3.508096 -1.849146 -0.767928 8 1 0 1.390271 -2.610015 0.278947 9 6 0 -0.768805 -0.981003 0.890550 10 6 0 -0.259227 1.696640 0.630132 11 1 0 2.347319 2.259971 -0.191901 12 1 0 3.990273 0.577556 -1.003799 13 16 0 -1.824454 -0.251123 -0.484309 14 8 0 -1.254356 1.327795 -0.348978 15 8 0 -3.190845 -0.585052 -0.110078 16 1 0 -1.106983 -0.591103 1.866653 17 1 0 -0.945112 -2.066419 0.939435 18 1 0 -0.697312 1.651421 1.642610 19 1 0 -0.046005 2.751724 0.372415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422680 1.403310 0.000000 4 C 2.792939 2.430677 1.411227 0.000000 5 C 2.423364 2.808379 2.438637 1.399868 0.000000 6 C 1.400590 2.428436 2.806069 2.419129 1.397360 7 H 1.089569 2.155731 3.408651 3.882179 3.408887 8 H 2.157867 1.088049 2.164166 3.419471 3.896362 9 C 3.787927 2.530956 1.481418 2.468706 3.759768 10 C 4.273921 3.761591 2.466746 1.502530 2.549680 11 H 3.411051 3.897449 3.425980 2.162459 1.089071 12 H 2.160872 3.412505 3.894054 3.406109 2.158446 13 S 4.691915 3.710024 2.685717 3.059261 4.233435 14 O 4.722590 4.076759 2.844594 2.366515 3.400973 15 O 6.008326 4.884760 3.874133 4.352285 5.615374 16 H 4.540384 3.327199 2.170613 2.823608 4.187930 17 H 4.080242 2.700522 2.178615 3.427433 4.603742 18 H 4.899471 4.198816 2.831185 2.193978 3.351764 19 H 4.857088 4.603377 3.428234 2.198884 2.718114 6 7 8 9 10 6 C 0.000000 7 H 2.159751 0.000000 8 H 3.413298 2.481945 0.000000 9 C 4.269910 4.668629 2.772966 0.000000 10 C 3.805332 5.359094 4.625089 2.738113 0.000000 11 H 2.159750 4.308602 4.985419 4.624483 2.790549 12 H 1.088486 2.485360 4.308835 5.354110 4.688318 13 S 4.910880 5.574065 4.059727 1.880786 2.736000 14 O 4.451037 5.740158 4.784839 2.665096 1.443948 15 O 6.321618 6.848833 5.023787 2.650342 3.787931 16 H 4.886289 5.461010 3.582330 1.104157 2.735223 17 H 4.858965 4.774239 2.487118 1.100728 3.837541 18 H 4.566187 5.979140 4.937349 2.738679 1.104117 19 H 4.090913 5.924527 5.551564 3.837207 1.106835 11 12 13 14 15 11 H 0.000000 12 H 2.487769 0.000000 13 S 4.877990 5.896408 0.000000 14 O 3.723666 5.338332 1.684134 0.000000 15 O 6.226726 7.329315 1.455535 2.732407 0.000000 16 H 4.929348 5.965507 2.481405 2.934775 2.872279 17 H 5.553168 5.926618 2.468925 3.643670 2.887775 18 H 3.606319 5.489091 3.068209 2.093192 3.780402 19 H 2.507643 4.786702 3.593598 2.002022 4.610520 16 17 18 19 16 H 0.000000 17 H 1.749997 0.000000 18 H 2.290620 3.791859 0.000000 19 H 3.812206 4.934005 1.802294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919177 0.7313844 0.6075435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9606038085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693690025967E-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=5.79D-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=4.87D-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 0.000897567 -0.000014055 0.002517475 2 6 -0.000512978 -0.000561525 -0.000664815 3 6 -0.001750911 -0.000648612 -0.005050603 4 6 -0.002452990 -0.000382073 -0.004410672 5 6 -0.000963235 -0.000050128 0.000185260 6 6 0.000418526 -0.000039324 0.002698632 7 1 0.000204016 0.000025143 0.000454656 8 1 0.000026863 -0.000042119 0.000060071 9 6 -0.000869030 -0.002328426 -0.003237427 10 6 -0.000967580 0.001189723 -0.001981811 11 1 -0.000021626 -0.000007980 0.000174156 12 1 0.000128967 0.000022853 0.000449026 13 16 0.008742336 -0.007404725 0.003282493 14 8 -0.005301162 0.003586195 0.002499196 15 8 0.002037618 0.007134088 0.003759467 16 1 0.000140263 -0.000481179 -0.000098303 17 1 0.000013634 -0.000250150 -0.000389011 18 1 0.000212004 0.000177452 -0.000048309 19 1 0.000017717 0.000074842 -0.000199481 ------------------------------------------------------------------- Cartesian Forces: Max 0.008742336 RMS 0.002490910 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003270766 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.84081 # 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 2.789491 -1.115763 -0.402588 2 6 0 1.589311 -1.547773 0.166539 3 6 0 0.621161 -0.606791 0.545959 4 6 0 0.902218 0.770751 0.422362 5 6 0 2.131830 1.196441 -0.092033 6 6 0 3.061863 0.251392 -0.533995 7 1 0 3.515682 -1.848534 -0.753137 8 1 0 1.391041 -2.611599 0.279550 9 6 0 -0.769811 -0.987973 0.883242 10 6 0 -0.261900 1.699385 0.624679 11 1 0 2.346439 2.259877 -0.187612 12 1 0 3.995363 0.578386 -0.988563 13 16 0 -1.816543 -0.257888 -0.481973 14 8 0 -1.265731 1.334251 -0.343805 15 8 0 -3.187151 -0.570240 -0.102290 16 1 0 -1.102437 -0.605896 1.864936 17 1 0 -0.943147 -2.074826 0.928474 18 1 0 -0.690943 1.656864 1.641451 19 1 0 -0.046085 2.753771 0.365180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420836 1.402399 0.000000 4 C 2.793076 2.431685 1.411343 0.000000 5 C 2.423892 2.809252 2.437376 1.399200 0.000000 6 C 1.400203 2.428199 2.803534 2.418350 1.397644 7 H 1.089583 2.155729 3.407027 3.882350 3.409396 8 H 2.158355 1.088029 2.164011 3.420472 3.897180 9 C 3.786597 2.528339 1.481170 2.470061 3.760631 10 C 4.276836 3.765755 2.470717 1.502819 2.548837 11 H 3.411372 3.898316 3.425273 2.162254 1.089077 12 H 2.160472 3.412316 3.891612 3.405181 2.158359 13 S 4.685914 3.699218 2.668478 3.044270 4.225728 14 O 4.738233 4.088738 2.849507 2.367393 3.409663 15 O 6.008995 4.882872 3.863264 4.335488 5.604715 16 H 4.533071 3.319216 2.170367 2.827511 4.187915 17 H 4.077268 2.696604 2.179106 3.429114 4.604140 18 H 4.896833 4.200550 2.836521 2.193065 3.344398 19 H 4.858318 4.606220 3.430929 2.198845 2.716180 6 7 8 9 10 6 C 0.000000 7 H 2.159552 0.000000 8 H 3.413242 2.482501 0.000000 9 C 4.269229 4.667307 2.769457 0.000000 10 C 3.806128 5.362484 4.629893 2.747130 0.000000 11 H 2.160052 4.308827 4.986212 4.626692 2.788800 12 H 1.088568 2.485047 4.308899 5.353879 4.688654 13 S 4.905192 5.571024 4.050736 1.868819 2.733590 14 O 4.465067 5.758436 4.797577 2.672884 1.441861 15 O 6.317565 6.854606 5.027206 2.643730 3.773165 16 H 4.881722 5.452108 3.571236 1.104692 2.749375 17 H 4.856975 4.770763 2.481464 1.101517 3.847214 18 H 4.559766 5.976417 4.940567 2.752501 1.104405 19 H 4.090202 5.926047 5.555165 3.846143 1.107089 11 12 13 14 15 11 H 0.000000 12 H 2.487546 0.000000 13 S 4.874034 5.893576 0.000000 14 O 3.732152 5.354079 1.690382 0.000000 15 O 6.215904 7.327574 1.456122 2.716113 0.000000 16 H 4.931568 5.960919 2.477708 2.944380 2.866580 17 H 5.554879 5.924816 2.460374 3.653021 2.891679 18 H 3.596497 5.481017 3.072812 2.091817 3.772489 19 H 2.504732 4.785209 3.594757 2.001308 4.597159 16 17 18 19 16 H 0.000000 17 H 1.749311 0.000000 18 H 2.310704 3.807551 0.000000 19 H 3.827860 4.943417 1.802197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959455 0.7332052 0.6077194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0416962723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704798051786E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=5.64D-06 Max=6.86D-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 0.001134144 -0.000058528 0.002266240 2 6 -0.000160326 -0.000501196 -0.000869796 3 6 -0.001014222 -0.000612521 -0.003782684 4 6 -0.001968043 -0.000342472 -0.003680681 5 6 -0.000809712 -0.000091768 -0.000133368 6 6 0.000647195 -0.000008037 0.002574557 7 1 0.000211025 0.000029452 0.000418294 8 1 0.000020263 -0.000040023 -0.000018612 9 6 0.000026228 -0.002431549 -0.001969888 10 6 -0.000907623 0.000747230 -0.001822106 11 1 -0.000037373 -0.000009680 0.000084016 12 1 0.000142521 0.000023342 0.000448004 13 16 0.005937249 -0.005300772 0.001355854 14 8 -0.005154655 0.002446961 0.002322018 15 8 0.001554444 0.006608165 0.003407853 16 1 0.000137563 -0.000399792 -0.000059397 17 1 0.000081403 -0.000233118 -0.000268632 18 1 0.000178026 0.000137615 -0.000059155 19 1 -0.000018110 0.000036689 -0.000212520 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608165 RMS 0.001985202 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003178598 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26857 NET REACTION COORDINATE UP TO THIS POINT = 5.10939 # 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 2.793807 -1.115889 -0.395238 2 6 0 1.589305 -1.549435 0.163485 3 6 0 0.618576 -0.608861 0.534698 4 6 0 0.896177 0.769494 0.410836 5 6 0 2.129293 1.196132 -0.092901 6 6 0 3.064466 0.251414 -0.525400 7 1 0 3.525004 -1.847693 -0.737305 8 1 0 1.392024 -2.613322 0.277640 9 6 0 -0.768986 -0.995909 0.877453 10 6 0 -0.264837 1.701229 0.618684 11 1 0 2.344660 2.259665 -0.185839 12 1 0 4.002021 0.579607 -0.970861 13 16 0 -1.810235 -0.263703 -0.480890 14 8 0 -1.278527 1.339410 -0.338156 15 8 0 -3.184041 -0.554051 -0.093931 16 1 0 -1.097322 -0.620431 1.863456 17 1 0 -0.939340 -2.083839 0.918885 18 1 0 -0.684535 1.661776 1.639799 19 1 0 -0.047254 2.754809 0.356335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419398 1.401711 0.000000 4 C 2.793819 2.432908 1.411477 0.000000 5 C 2.424547 2.809887 2.436011 1.398695 0.000000 6 C 1.399899 2.427699 2.801118 2.417938 1.397890 7 H 1.089585 2.155762 3.405880 3.883121 3.410005 8 H 2.158718 1.088029 2.163831 3.421557 3.897796 9 C 3.785186 2.525407 1.480748 2.471264 3.761204 10 C 4.280129 3.769864 2.474670 1.503092 2.548203 11 H 3.411737 3.898953 3.424468 2.162113 1.089092 12 H 2.160053 3.411856 3.889327 3.404616 2.158246 13 S 4.683029 3.691233 2.655123 3.031062 4.219187 14 O 4.755592 4.101406 2.855982 2.369626 3.419637 15 O 6.011748 4.882815 3.854617 4.319113 5.594163 16 H 4.526374 3.312238 2.170262 2.831260 4.187873 17 H 4.074338 2.692631 2.179509 3.430560 4.604176 18 H 4.894453 4.202586 2.841679 2.192069 3.337170 19 H 4.859917 4.608908 3.433572 2.198751 2.714525 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.413012 2.483123 0.000000 9 C 4.268391 4.665975 2.765098 0.000000 10 C 3.807250 5.366233 4.634313 2.756027 0.000000 11 H 2.160207 4.309027 4.986816 4.628622 2.787218 12 H 1.088648 2.484729 4.308786 5.353599 4.689432 13 S 4.902044 5.571314 4.043580 1.861564 2.730985 14 O 4.481114 5.778482 4.809901 2.681614 1.440147 15 O 6.314964 6.862850 5.031802 2.640325 3.757108 16 H 4.877215 5.443898 3.561359 1.104985 2.762715 17 H 4.854877 4.767504 2.475239 1.101966 3.856399 18 H 4.553265 5.973878 4.944092 2.766151 1.104707 19 H 4.089895 5.927908 5.558286 3.854912 1.107339 11 12 13 14 15 11 H 0.000000 12 H 2.487107 0.000000 13 S 4.870071 5.893518 0.000000 14 O 3.741330 5.372318 1.695010 0.000000 15 O 6.204190 7.327596 1.456497 2.697374 0.000000 16 H 4.933741 5.956236 2.476179 2.953119 2.861846 17 H 5.556177 5.923017 2.455753 3.662491 2.899091 18 H 3.586983 5.472700 3.077660 2.090228 3.763408 19 H 2.502074 4.784306 3.594504 2.000425 4.581563 16 17 18 19 16 H 0.000000 17 H 1.748925 0.000000 18 H 2.329996 3.822862 0.000000 19 H 3.842694 4.952251 1.802256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003951 0.7343950 0.6075823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901047929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714066459933E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.001321641 -0.000036189 0.002021588 2 6 0.000174607 -0.000431143 -0.000895596 3 6 -0.000505994 -0.000609565 -0.002845168 4 6 -0.001524969 -0.000365484 -0.003051318 5 6 -0.000660968 -0.000127526 -0.000348176 6 6 0.000834141 0.000055855 0.002409128 7 1 0.000208410 0.000034956 0.000369769 8 1 0.000029417 -0.000037956 -0.000067702 9 6 0.000368924 -0.002158030 -0.001441365 10 6 -0.000813801 0.000363805 -0.001663300 11 1 -0.000052594 -0.000008879 0.000010973 12 1 0.000143634 0.000030328 0.000429063 13 16 0.003769888 -0.003811049 0.000509432 14 8 -0.004675426 0.001580965 0.002081418 15 8 0.001048653 0.005932775 0.003013289 16 1 0.000122907 -0.000321115 -0.000050078 17 1 0.000095688 -0.000196715 -0.000207921 18 1 0.000152034 0.000099752 -0.000066723 19 1 -0.000036192 0.000005215 -0.000207313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932775 RMS 0.001614678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003648858 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.37821 # 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 2.799540 -1.115869 -0.387420 2 6 0 1.590510 -1.551117 0.160014 3 6 0 0.617163 -0.611319 0.524441 4 6 0 0.890691 0.767880 0.399481 5 6 0 2.126876 1.195685 -0.094580 6 6 0 3.068195 0.251727 -0.515964 7 1 0 3.535923 -1.846465 -0.720815 8 1 0 1.393823 -2.615168 0.273783 9 6 0 -0.767224 -1.003970 0.871961 10 6 0 -0.267807 1.702071 0.612264 11 1 0 2.341920 2.259394 -0.186599 12 1 0 4.010058 0.581471 -0.951252 13 16 0 -1.805696 -0.268671 -0.480424 14 8 0 -1.291921 1.343278 -0.332286 15 8 0 -3.181882 -0.537057 -0.085182 16 1 0 -1.091942 -0.634280 1.861565 17 1 0 -0.934823 -2.092727 0.909581 18 1 0 -0.678017 1.665899 1.637688 19 1 0 -0.049089 2.754794 0.346423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418436 1.401225 0.000000 4 C 2.794893 2.434099 1.411603 0.000000 5 C 2.425183 2.810237 2.434684 1.398309 0.000000 6 C 1.399649 2.427086 2.799080 2.417845 1.398107 7 H 1.089579 2.155857 3.405202 3.884213 3.410610 8 H 2.158965 1.088042 2.163664 3.422566 3.898162 9 C 3.784226 2.522924 1.480362 2.472119 3.761449 10 C 4.283547 3.773739 2.478439 1.503366 2.547658 11 H 3.412059 3.899328 3.423647 2.161983 1.089123 12 H 2.159681 3.411313 3.887436 3.404362 2.158129 13 S 4.683438 3.686332 2.645262 3.019797 4.214065 14 O 4.773939 4.114400 2.863395 2.372838 3.430227 15 O 6.016958 4.885096 3.848363 4.303906 5.584389 16 H 4.520342 3.306269 2.170131 2.834533 4.187608 17 H 4.072092 2.689330 2.179808 3.431585 4.603911 18 H 4.892105 4.204631 2.846495 2.190990 3.330056 19 H 4.861609 4.611280 3.436029 2.198597 2.712956 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412670 2.483691 0.000000 9 C 4.267734 4.665169 2.761141 0.000000 10 C 3.808583 5.370062 4.638333 2.763968 0.000000 11 H 2.160251 4.309189 4.987204 4.629997 2.785582 12 H 1.088721 2.484508 4.308585 5.353518 4.690465 13 S 4.901724 5.574954 4.038787 1.856888 2.728167 14 O 4.498426 5.799439 4.821809 2.689813 1.438650 15 O 6.314366 6.873680 5.038301 2.639072 3.740582 16 H 4.872822 5.436470 3.553026 1.105183 2.774614 17 H 4.853122 4.765123 2.469772 1.102223 3.864427 18 H 4.546669 5.971308 4.947756 2.778938 1.105022 19 H 4.089806 5.929830 5.560914 3.862669 1.107581 11 12 13 14 15 11 H 0.000000 12 H 2.486525 0.000000 13 S 4.866228 5.896390 0.000000 14 O 3.750372 5.392073 1.698321 0.000000 15 O 6.192158 7.329747 1.456755 2.677438 0.000000 16 H 4.935558 5.951504 2.475485 2.960356 2.857818 17 H 5.556943 5.921645 2.453103 3.670952 2.908425 18 H 3.577747 5.464123 3.082308 2.088482 3.753750 19 H 2.499292 4.783720 3.593144 1.999412 4.564751 16 17 18 19 16 H 0.000000 17 H 1.748721 0.000000 18 H 2.347824 3.837103 0.000000 19 H 3.856036 4.959851 1.802389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059073 0.7349172 0.6071005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134429678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000354 -0.000194 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721871333463E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-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 0.001428717 0.000022849 0.001820367 2 6 0.000438989 -0.000356913 -0.000812353 3 6 -0.000193175 -0.000606565 -0.002232322 4 6 -0.001139714 -0.000399405 -0.002534022 5 6 -0.000503581 -0.000143736 -0.000460943 6 6 0.000951690 0.000133282 0.002200570 7 1 0.000200411 0.000040634 0.000326453 8 1 0.000045992 -0.000033727 -0.000086192 9 6 0.000447156 -0.001796245 -0.001250133 10 6 -0.000667111 0.000087044 -0.001483285 11 1 -0.000059549 -0.000007887 -0.000035099 12 1 0.000135591 0.000037819 0.000396442 13 16 0.002047331 -0.002735363 0.000211325 14 8 -0.003993264 0.000963214 0.001788289 15 8 0.000572618 0.005160082 0.002640586 16 1 0.000107606 -0.000256774 -0.000052600 17 1 0.000087204 -0.000159501 -0.000178271 18 1 0.000132366 0.000067526 -0.000069982 19 1 -0.000039274 -0.000016335 -0.000188832 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160082 RMS 0.001322984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004428557 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.64714 # 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 2.806671 -1.115542 -0.379014 2 6 0 1.592999 -1.552757 0.156448 3 6 0 0.616639 -0.614175 0.514635 4 6 0 0.885900 0.765845 0.388268 5 6 0 2.124753 1.195160 -0.096880 6 6 0 3.073030 0.252446 -0.505873 7 1 0 3.548400 -1.844732 -0.703493 8 1 0 1.396898 -2.617081 0.268836 9 6 0 -0.765054 -1.011848 0.866014 10 6 0 -0.270519 1.701981 0.605563 11 1 0 2.338485 2.259137 -0.189353 12 1 0 4.019246 0.584080 -0.930295 13 16 0 -1.803122 -0.272854 -0.480166 14 8 0 -1.305140 1.345982 -0.326467 15 8 0 -3.180952 -0.519820 -0.076060 16 1 0 -1.086320 -0.647538 1.858932 17 1 0 -0.930188 -2.101267 0.899742 18 1 0 -0.671261 1.669112 1.635173 19 1 0 -0.051120 2.753846 0.335964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417895 1.400897 0.000000 4 C 2.796014 2.435086 1.411710 0.000000 5 C 2.425686 2.810335 2.433526 1.398011 0.000000 6 C 1.399440 2.426503 2.797557 2.417975 1.398289 7 H 1.089572 2.156001 3.404897 3.885351 3.411113 8 H 2.159118 1.088060 2.163528 3.423386 3.898295 9 C 3.783923 2.521207 1.480098 2.472668 3.761521 10 C 4.286832 3.777264 2.481914 1.503620 2.547081 11 H 3.412276 3.899469 3.422904 2.161844 1.089165 12 H 2.159389 3.410829 3.886048 3.404335 2.158032 13 S 4.687275 3.684707 2.638441 3.010633 4.210722 14 O 4.792583 4.127361 2.871046 2.376566 3.440876 15 O 6.024806 4.889951 3.844414 4.290434 5.576029 16 H 4.514733 3.301004 2.169866 2.837280 4.187091 17 H 4.070747 2.686973 2.180006 3.432217 4.603515 18 H 4.889505 4.206416 2.850910 2.189844 3.323001 19 H 4.863160 4.613261 3.438225 2.198384 2.711325 6 7 8 9 10 6 C 0.000000 7 H 2.159441 0.000000 8 H 3.412299 2.484131 0.000000 9 C 4.267483 4.665076 2.758157 0.000000 10 C 3.809956 5.373727 4.641979 2.770789 0.000000 11 H 2.160220 4.309289 4.987387 4.630886 2.783742 12 H 1.088779 2.484404 4.308371 5.353806 4.691551 13 S 4.904433 5.582066 4.036896 1.853617 2.725372 14 O 4.516236 5.820623 4.833349 2.696863 1.437310 15 O 6.316124 6.887179 5.047193 2.639348 3.724464 16 H 4.868519 5.429542 3.545966 1.105359 2.785087 17 H 4.851956 4.763813 2.465651 1.102379 3.871228 18 H 4.539905 5.968416 4.951324 2.790690 1.105338 19 H 4.089744 5.931605 5.563104 3.869252 1.107808 11 12 13 14 15 11 H 0.000000 12 H 2.485914 0.000000 13 S 4.862968 5.902281 0.000000 14 O 3.758811 5.412411 1.700658 0.000000 15 O 6.180584 7.334246 1.456952 2.657553 0.000000 16 H 4.936955 5.946720 2.474989 2.966138 2.854468 17 H 5.557290 5.920897 2.451378 3.678002 2.918750 18 H 3.568697 5.455252 3.086583 2.086684 3.744100 19 H 2.496179 4.783218 3.591169 1.998366 4.547802 16 17 18 19 16 H 0.000000 17 H 1.748642 0.000000 18 H 2.364151 3.850150 0.000000 19 H 3.867879 4.966158 1.802544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127118 0.7347629 0.6062459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142502386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728455201249E-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 0.001458709 0.000088397 0.001663632 2 6 0.000619490 -0.000282238 -0.000680379 3 6 -0.000016546 -0.000587172 -0.001850636 4 6 -0.000816354 -0.000416353 -0.002119085 5 6 -0.000341499 -0.000139927 -0.000487988 6 6 0.000998573 0.000203452 0.001964483 7 1 0.000188438 0.000045849 0.000293490 8 1 0.000062364 -0.000027922 -0.000083698 9 6 0.000420297 -0.001471333 -0.001191421 10 6 -0.000493427 -0.000090275 -0.001292989 11 1 -0.000057127 -0.000007444 -0.000055826 12 1 0.000121773 0.000042976 0.000355185 13 16 0.000669297 -0.001914934 0.000149618 14 8 -0.003227789 0.000539836 0.001464361 15 8 0.000162569 0.004342287 0.002327740 16 1 0.000095384 -0.000210001 -0.000058170 17 1 0.000072848 -0.000128234 -0.000164843 18 1 0.000116879 0.000041650 -0.000069583 19 1 -0.000033880 -0.000028613 -0.000163890 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342287 RMS 0.001089162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005370547 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.91606 # 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 2.815094 -1.114818 -0.369885 2 6 0 1.596733 -1.554291 0.153033 3 6 0 0.616751 -0.617364 0.504796 4 6 0 0.881904 0.763419 0.377153 5 6 0 2.123122 1.194631 -0.099546 6 6 0 3.078872 0.253620 -0.495332 7 1 0 3.562362 -1.842448 -0.685009 8 1 0 1.401468 -2.618980 0.263586 9 6 0 -0.762760 -1.019497 0.859157 10 6 0 -0.272718 1.701101 0.598722 11 1 0 2.334790 2.258954 -0.193328 12 1 0 4.029318 0.587411 -0.908565 13 16 0 -1.802706 -0.276222 -0.479885 14 8 0 -1.317494 1.347672 -0.321021 15 8 0 -3.181419 -0.502959 -0.066452 16 1 0 -1.080410 -0.660577 1.855398 17 1 0 -0.925675 -2.109476 0.888676 18 1 0 -0.664211 1.671348 1.632301 19 1 0 -0.052974 2.752154 0.325410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417693 1.400691 0.000000 4 C 2.796974 2.435773 1.411793 0.000000 5 C 2.425997 2.810241 2.432633 1.397786 0.000000 6 C 1.399263 2.426037 2.796588 2.418221 1.398430 7 H 1.089568 2.156165 3.404863 3.886333 3.411455 8 H 2.159196 1.088077 2.163431 3.423955 3.898240 9 C 3.784266 2.520282 1.479978 2.473062 3.761620 10 C 4.289776 3.780352 2.485006 1.503826 2.546397 11 H 3.412360 3.899428 3.422315 2.161701 1.089212 12 H 2.159190 3.410477 3.885188 3.404448 2.157965 13 S 4.694616 3.686493 2.634340 3.003748 4.209536 14 O 4.810877 4.139908 2.878306 2.380368 3.451132 15 O 6.035280 4.897367 3.842591 4.279146 5.569655 16 H 4.509232 3.296038 2.169412 2.839657 4.186433 17 H 4.070218 2.685506 2.180101 3.432568 4.603137 18 H 4.886413 4.207713 2.854879 2.188653 3.315988 19 H 4.864435 4.614837 3.440111 2.198123 2.709587 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411960 2.484411 0.000000 9 C 4.267739 4.665660 2.756254 0.000000 10 C 3.811208 5.377038 4.645247 2.776620 0.000000 11 H 2.160146 4.309313 4.987394 4.631499 2.781661 12 H 1.088819 2.484399 4.308188 5.354531 4.692519 13 S 4.910272 5.592772 4.038316 1.851209 2.722878 14 O 4.533803 5.841434 4.844466 2.702598 1.436105 15 O 6.320410 6.903291 5.058589 2.640733 3.709566 16 H 4.864289 5.422714 3.539623 1.105541 2.794481 17 H 4.851401 4.763430 2.462910 1.102483 3.876974 18 H 4.532928 5.964948 4.954526 2.801448 1.105638 19 H 4.089590 5.933125 5.564918 3.874795 1.108016 11 12 13 14 15 11 H 0.000000 12 H 2.485366 0.000000 13 S 4.860875 5.911187 0.000000 14 O 3.766420 5.432459 1.702264 0.000000 15 O 6.170318 7.341171 1.457115 2.638912 0.000000 16 H 4.938070 5.941910 2.474467 2.970871 2.851769 17 H 5.557387 5.920746 2.450094 3.683581 2.929428 18 H 3.559804 5.446111 3.090393 2.084948 3.734931 19 H 2.492740 4.782668 3.589029 1.997362 4.531720 16 17 18 19 16 H 0.000000 17 H 1.748658 0.000000 18 H 2.379258 3.862121 0.000000 19 H 3.878559 4.971351 1.802697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207785 0.7339454 0.6050034 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0927044391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734023137044E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-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=5.75D-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=6.08D-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 0.001425689 0.000140498 0.001536196 2 6 0.000722080 -0.000211354 -0.000539897 3 6 0.000076646 -0.000548205 -0.001605297 4 6 -0.000553582 -0.000408532 -0.001782440 5 6 -0.000187317 -0.000124126 -0.000453630 6 6 0.000990341 0.000252633 0.001725272 7 1 0.000172721 0.000049913 0.000268557 8 1 0.000073944 -0.000021726 -0.000071041 9 6 0.000359931 -0.001211359 -0.001183874 10 6 -0.000324638 -0.000191707 -0.001109567 11 1 -0.000048081 -0.000007205 -0.000058656 12 1 0.000105837 0.000045050 0.000310734 13 16 -0.000396044 -0.001264876 0.000170006 14 8 -0.002482037 0.000262309 0.001128430 15 8 -0.000157917 0.003533083 0.002095036 16 1 0.000085542 -0.000178948 -0.000064404 17 1 0.000059206 -0.000103383 -0.000161145 18 1 0.000103054 0.000021648 -0.000066583 19 1 -0.000025375 -0.000033713 -0.000137695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533083 RMS 0.000907946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006382752 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18493 # 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 2.824589 -1.113690 -0.360002 2 6 0 1.601555 -1.555664 0.149937 3 6 0 0.617306 -0.620758 0.494655 4 6 0 0.878772 0.760707 0.366197 5 6 0 2.122154 1.194160 -0.102290 6 6 0 3.085554 0.255221 -0.484544 7 1 0 3.577554 -1.839659 -0.665238 8 1 0 1.407471 -2.620779 0.258592 9 6 0 -0.760496 -1.026927 0.851101 10 6 0 -0.274252 1.699593 0.591870 11 1 0 2.331294 2.258880 -0.197739 12 1 0 4.039980 0.591331 -0.886633 13 16 0 -1.804535 -0.278701 -0.479486 14 8 0 -1.328423 1.348523 -0.316317 15 8 0 -3.183287 -0.487142 -0.056157 16 1 0 -1.074253 -0.673821 1.850862 17 1 0 -0.921365 -2.117414 0.875785 18 1 0 -0.656978 1.672576 1.629092 19 1 0 -0.054420 2.749931 0.315149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417750 1.400580 0.000000 4 C 2.797666 2.436136 1.411847 0.000000 5 C 2.426109 2.810013 2.432044 1.397626 0.000000 6 C 1.399118 2.425721 2.796143 2.418504 1.398522 7 H 1.089567 2.156325 3.405017 3.887054 3.411621 8 H 2.159212 1.088092 2.163370 3.424259 3.898047 9 C 3.785120 2.520016 1.479989 2.473453 3.761895 10 C 4.292253 3.782942 2.487641 1.503961 2.545600 11 H 3.412316 3.899249 3.421912 2.161566 1.089256 12 H 2.159077 3.410276 3.884818 3.404630 2.157929 13 S 4.705345 3.691647 2.632731 2.999281 4.210758 14 O 4.828240 4.151682 2.884719 2.383917 3.460652 15 O 6.048095 4.907028 3.842624 4.270343 5.565663 16 H 4.503596 3.291009 2.168752 2.841902 4.185830 17 H 4.070234 2.684687 2.180080 3.432748 4.602843 18 H 4.882733 4.208373 2.858344 2.187450 3.309099 19 H 4.865397 4.616026 3.441655 2.197832 2.707794 6 7 8 9 10 6 C 0.000000 7 H 2.159453 0.000000 8 H 3.411684 2.484526 0.000000 9 C 4.268483 4.666744 2.755270 0.000000 10 C 3.812239 5.379873 4.648105 2.781645 0.000000 11 H 2.160049 4.309262 4.987260 4.632037 2.779416 12 H 1.088841 2.484465 4.308050 5.355656 4.693273 13 S 4.919153 5.606958 4.043152 1.849411 2.720886 14 O 4.550472 5.861302 4.854997 2.707059 1.435037 15 O 6.327162 6.921651 5.072133 2.642802 3.696517 16 H 4.860168 5.415648 3.533401 1.105735 2.803241 17 H 4.851319 4.763631 2.461257 1.102565 3.881869 18 H 4.525803 5.960789 4.957128 2.811282 1.105911 19 H 4.089318 5.934369 5.566404 3.879490 1.108201 11 12 13 14 15 11 H 0.000000 12 H 2.484935 0.000000 13 S 4.860430 5.922928 0.000000 14 O 3.773108 5.451454 1.703280 0.000000 15 O 6.162085 7.350400 1.457261 2.622569 0.000000 16 H 4.939156 5.937160 2.473854 2.975087 2.849491 17 H 5.557356 5.921011 2.449003 3.687753 2.939829 18 H 3.551174 5.436854 3.093618 2.083379 3.726485 19 H 2.489140 4.782044 3.587054 1.996441 4.517335 16 17 18 19 16 H 0.000000 17 H 1.748745 0.000000 18 H 2.393508 3.873164 0.000000 19 H 3.888516 4.975636 1.802836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298985 0.7325170 0.6033891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0493073641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738774018742E-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 0.001346017 0.000170788 0.001421245 2 6 0.000760022 -0.000148873 -0.000414737 3 6 0.000123186 -0.000494478 -0.001430065 4 6 -0.000349205 -0.000379720 -0.001502567 5 6 -0.000054599 -0.000104531 -0.000382179 6 6 0.000946470 0.000276050 0.001506357 7 1 0.000154044 0.000052200 0.000247375 8 1 0.000079134 -0.000015952 -0.000056135 9 6 0.000295750 -0.001010305 -0.001193742 10 6 -0.000184594 -0.000240789 -0.000947045 11 1 -0.000036130 -0.000006746 -0.000051484 12 1 0.000090863 0.000044370 0.000268177 13 16 -0.001161182 -0.000751056 0.000197754 14 8 -0.001830075 0.000092347 0.000799098 15 8 -0.000376515 0.002786659 0.001947256 16 1 0.000076636 -0.000159539 -0.000071021 17 1 0.000048109 -0.000083359 -0.000162913 18 1 0.000089080 0.000006846 -0.000061840 19 1 -0.000017010 -0.000033914 -0.000113534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786659 RMS 0.000775877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007334466 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.45375 # 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 2.834802 -1.112230 -0.349501 2 6 0 1.607194 -1.556834 0.147235 3 6 0 0.618167 -0.624196 0.484187 4 6 0 0.876507 0.757863 0.355566 5 6 0 2.121941 1.193782 -0.104817 6 6 0 3.092845 0.257153 -0.473685 7 1 0 3.593493 -1.836499 -0.644425 8 1 0 1.414580 -2.622407 0.254133 9 6 0 -0.758350 -1.034126 0.841736 10 6 0 -0.275109 1.697637 0.585112 11 1 0 2.328371 2.258920 -0.201920 12 1 0 4.050925 0.595626 -0.864976 13 16 0 -1.808482 -0.280242 -0.478976 14 8 0 -1.337587 1.348729 -0.312722 15 8 0 -3.186347 -0.472943 -0.044945 16 1 0 -1.068017 -0.687568 1.845282 17 1 0 -0.917287 -2.125095 0.860706 18 1 0 -0.649853 1.672826 1.625549 19 1 0 -0.055374 2.747394 0.305485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417992 1.400545 0.000000 4 C 2.798087 2.436212 1.411868 0.000000 5 C 2.426053 2.809695 2.431729 1.397528 0.000000 6 C 1.399006 2.425541 2.796127 2.418786 1.398568 7 H 1.089567 2.156460 3.405291 3.887506 3.411633 8 H 2.159176 1.088105 2.163341 3.424330 3.897756 9 C 3.786276 2.520189 1.480096 2.473933 3.762395 10 C 4.294229 3.785021 2.489786 1.504023 2.544744 11 H 3.412170 3.898973 3.421681 2.161451 1.089294 12 H 2.159037 3.410202 3.884846 3.404845 2.157918 13 S 4.719010 3.699821 2.633366 2.997214 4.214377 14 O 4.844224 4.162403 2.890064 2.387036 3.469232 15 O 6.062646 4.918312 3.844111 4.264044 5.564124 16 H 4.497711 3.285687 2.167905 2.844239 4.185474 17 H 4.070463 2.684207 2.179927 3.432828 4.602618 18 H 4.878543 4.208370 2.861275 2.186273 3.302498 19 H 4.866089 4.616877 3.442849 2.197531 2.706060 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411475 2.484496 0.000000 9 C 4.269595 4.668084 2.754911 0.000000 10 C 3.813026 5.382189 4.650524 2.786020 0.000000 11 H 2.159942 4.309153 4.987018 4.632626 2.777151 12 H 1.088847 2.484576 4.307952 5.357059 4.693799 13 S 4.930703 5.624113 4.051088 1.848080 2.719471 14 O 4.565762 5.879732 4.864737 2.710404 1.434120 15 O 6.336017 6.941534 5.087059 2.645052 3.685606 16 H 4.856221 5.408174 3.526845 1.105939 2.811749 17 H 4.851481 4.764016 2.460255 1.102648 3.886080 18 H 4.518706 5.956016 4.959001 2.820235 1.106146 19 H 4.088972 5.935371 5.567599 3.883508 1.108361 11 12 13 14 15 11 H 0.000000 12 H 2.484629 0.000000 13 S 4.861858 5.937069 0.000000 14 O 3.778885 5.468840 1.703799 0.000000 15 O 6.156284 7.361548 1.457405 2.609235 0.000000 16 H 4.940473 5.932592 2.473132 2.979288 2.847165 17 H 5.557253 5.921438 2.447950 3.690669 2.949312 18 H 3.543017 5.427742 3.096114 2.082044 3.718693 19 H 2.485620 4.781398 3.585436 1.995623 4.505148 16 17 18 19 16 H 0.000000 17 H 1.748883 0.000000 18 H 2.407198 3.883389 0.000000 19 H 3.898126 4.979188 1.802961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397341 0.7305862 0.6014638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9866574212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742895856789E-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=6.44D-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=8.88D-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 0.001236706 0.000180631 0.001308276 2 6 0.000749232 -0.000098357 -0.000316787 3 6 0.000144331 -0.000434125 -0.001288760 4 6 -0.000199689 -0.000338644 -0.001267343 5 6 0.000047558 -0.000085682 -0.000293160 6 6 0.000883167 0.000277005 0.001322461 7 1 0.000134250 0.000052318 0.000226843 8 1 0.000078534 -0.000011090 -0.000043396 9 6 0.000238859 -0.000856118 -0.001202400 10 6 -0.000084328 -0.000256393 -0.000813311 11 1 -0.000024285 -0.000005899 -0.000040009 12 1 0.000078422 0.000041753 0.000231169 13 16 -0.001652360 -0.000361085 0.000203455 14 8 -0.001308364 -0.000003765 0.000494187 15 8 -0.000493845 0.002148130 0.001872011 16 1 0.000067942 -0.000147321 -0.000077650 17 1 0.000039677 -0.000066604 -0.000166313 18 1 0.000074485 -0.000003479 -0.000056182 19 1 -0.000010290 -0.000031276 -0.000093091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148130 RMS 0.000684368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008111054 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.72260 # 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 2.845319 -1.110551 -0.338644 2 6 0 1.613314 -1.557795 0.144902 3 6 0 0.619226 -0.627530 0.473522 4 6 0 0.875020 0.755038 0.345452 5 6 0 2.122464 1.193504 -0.106876 6 6 0 3.100483 0.259286 -0.462863 7 1 0 3.609592 -1.833132 -0.623100 8 1 0 1.422319 -2.623827 0.250222 9 6 0 -0.756364 -1.041069 0.831132 10 6 0 -0.275414 1.695403 0.578501 11 1 0 2.326229 2.259059 -0.205373 12 1 0 4.061878 0.600073 -0.843864 13 16 0 -1.814195 -0.280892 -0.478427 14 8 0 -1.344919 1.348485 -0.310504 15 8 0 -3.190210 -0.460660 -0.032624 16 1 0 -1.061929 -0.701920 1.838693 17 1 0 -0.913448 -2.132498 0.843419 18 1 0 -0.643209 1.672207 1.621658 19 1 0 -0.055883 2.744732 0.296582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418349 1.400569 0.000000 4 C 2.798301 2.436082 1.411852 0.000000 5 C 2.425883 2.809320 2.431615 1.397487 0.000000 6 C 1.398925 2.425456 2.796408 2.419056 1.398575 7 H 1.089565 2.156563 3.405633 3.887750 3.411534 8 H 2.159096 1.088115 2.163336 3.424227 3.897402 9 C 3.787523 2.520574 1.480253 2.474530 3.763088 10 C 4.295754 3.786634 2.491469 1.504027 2.543907 11 H 3.411962 3.898630 3.421571 2.161364 1.089324 12 H 2.159050 3.410209 3.885147 3.405078 2.157925 13 S 4.734865 3.710369 2.635888 2.997299 4.220092 14 O 4.858574 4.171930 2.894339 2.389683 3.476812 15 O 6.078126 4.930422 3.846535 4.259924 5.564735 16 H 4.491588 3.279996 2.166912 2.846799 4.185478 17 H 4.070624 2.683791 2.179643 3.432849 4.602403 18 H 4.874049 4.207804 2.863695 2.185159 3.296352 19 H 4.866589 4.617463 3.443723 2.197237 2.704492 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411314 2.484361 0.000000 9 C 4.270904 4.669446 2.754858 0.000000 10 C 3.813601 5.384020 4.652506 2.789877 0.000000 11 H 2.159829 4.309007 4.986701 4.633310 2.775015 12 H 1.088842 2.484711 4.307880 5.358584 4.694142 13 S 4.944300 5.643389 4.061440 1.847111 2.718582 14 O 4.579429 5.896403 4.873528 2.712876 1.433361 15 O 6.346357 6.962014 5.102422 2.646989 3.676699 16 H 4.852499 5.400293 3.519723 1.106151 2.820257 17 H 4.851664 4.764261 2.459491 1.102743 3.889742 18 H 4.511852 5.950853 4.960156 2.828356 1.106340 19 H 4.088624 5.936191 5.568541 3.886992 1.108496 11 12 13 14 15 11 H 0.000000 12 H 2.484428 0.000000 13 S 4.865081 5.952972 0.000000 14 O 3.783850 5.484345 1.703903 0.000000 15 O 6.152869 7.374011 1.457557 2.599100 0.000000 16 H 4.942187 5.928296 2.472289 2.983838 2.844224 17 H 5.557089 5.921802 2.446849 3.692552 2.957387 18 H 3.535534 5.419051 3.097767 2.080972 3.711196 19 H 2.482396 4.780809 3.584229 1.994912 4.495210 16 17 18 19 16 H 0.000000 17 H 1.749048 0.000000 18 H 2.420518 3.892873 0.000000 19 H 3.907639 4.982150 1.803078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499079 0.7283063 0.5993261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9097582147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746546672527E-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=1.82D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-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 0.001113590 0.000176759 0.001194398 2 6 0.000706251 -0.000060864 -0.000249025 3 6 0.000150579 -0.000374768 -0.001166148 4 6 -0.000097833 -0.000294039 -0.001070597 5 6 0.000117243 -0.000068887 -0.000199994 6 6 0.000811499 0.000263655 0.001177027 7 1 0.000115393 0.000050345 0.000205868 8 1 0.000073905 -0.000007361 -0.000034495 9 6 0.000192190 -0.000737956 -0.001198977 10 6 -0.000022808 -0.000252401 -0.000709674 11 1 -0.000014276 -0.000004714 -0.000027452 12 1 0.000068501 0.000038138 0.000201264 13 16 -0.001919978 -0.000084684 0.000186782 14 8 -0.000916915 -0.000055670 0.000226507 15 8 -0.000524562 0.001641088 0.001843844 16 1 0.000059500 -0.000138760 -0.000083452 17 1 0.000033486 -0.000052283 -0.000168453 18 1 0.000059825 -0.000010135 -0.000050596 19 1 -0.000005590 -0.000027463 -0.000076825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919978 RMS 0.000620775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008700010 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.99152 # 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 2.855771 -1.108757 -0.327720 2 6 0 1.619593 -1.558566 0.142829 3 6 0 0.620398 -0.630668 0.462825 4 6 0 0.874152 0.752339 0.335986 5 6 0 2.123609 1.193325 -0.108288 6 6 0 3.108226 0.261512 -0.452106 7 1 0 3.625339 -1.829698 -0.601851 8 1 0 1.430228 -2.625042 0.246676 9 6 0 -0.754549 -1.047746 0.819495 10 6 0 -0.275356 1.693033 0.572033 11 1 0 2.324904 2.259280 -0.207779 12 1 0 4.072638 0.604512 -0.823339 13 16 0 -1.821207 -0.280791 -0.477913 14 8 0 -1.350565 1.347933 -0.309793 15 8 0 -3.194431 -0.450243 -0.019098 16 1 0 -1.056176 -0.716825 1.831208 17 1 0 -0.909836 -2.139603 0.824203 18 1 0 -0.637370 1.670890 1.617401 19 1 0 -0.056069 2.742079 0.288442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418765 1.400637 0.000000 4 C 2.798392 2.435832 1.411803 0.000000 5 C 2.425653 2.808914 2.431617 1.397494 0.000000 6 C 1.398872 2.425420 2.796851 2.419316 1.398556 7 H 1.089559 2.156635 3.406006 3.887864 3.411373 8 H 2.158987 1.088124 2.163348 3.424019 3.897012 9 C 3.788698 2.520985 1.480421 2.475228 3.763903 10 C 4.296922 3.787869 2.492767 1.503992 2.543143 11 H 3.411726 3.898248 3.421527 2.161303 1.089347 12 H 2.159095 3.410251 3.885595 3.405320 2.157942 13 S 4.752074 3.722517 2.639855 2.999124 4.227435 14 O 4.871233 4.180244 2.897671 2.391888 3.483445 15 O 6.093754 4.942614 3.849380 4.257424 5.566940 16 H 4.485300 3.273973 2.165825 2.849614 4.185851 17 H 4.070549 2.683261 2.179242 3.432826 4.602145 18 H 4.869493 4.206856 2.865693 2.184138 3.290756 19 H 4.866971 4.617856 3.444335 2.196961 2.703152 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411183 2.484166 0.000000 9 C 4.272254 4.670663 2.754857 0.000000 10 C 3.814020 5.385449 4.654100 2.793337 0.000000 11 H 2.159714 4.308847 4.986339 4.634084 2.773102 12 H 1.088831 2.484856 4.307816 5.360093 4.694358 13 S 4.959241 5.663862 4.073373 1.846414 2.718092 14 O 4.591447 5.911198 4.881291 2.714738 1.432755 15 O 6.357483 6.982246 5.117408 2.648258 3.669342 16 H 4.849012 5.392110 3.512014 1.106369 2.828890 17 H 4.851716 4.764187 2.458676 1.102855 3.892975 18 H 4.505408 5.945577 4.960734 2.835730 1.106498 19 H 4.088324 5.936879 5.569274 3.890072 1.108607 11 12 13 14 15 11 H 0.000000 12 H 2.484300 0.000000 13 S 4.869822 5.969965 0.000000 14 O 3.788144 5.497958 1.703675 0.000000 15 O 6.151437 7.387125 1.457728 2.591869 0.000000 16 H 4.944327 5.924297 2.471323 2.988943 2.840217 17 H 5.556860 5.921960 2.445666 3.693656 2.963860 18 H 3.528817 5.410966 3.098527 2.080151 3.703498 19 H 2.479589 4.780322 3.583400 1.994305 4.487184 16 17 18 19 16 H 0.000000 17 H 1.749221 0.000000 18 H 2.433577 3.901699 0.000000 19 H 3.917188 4.984654 1.803188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601044 0.7258376 0.5970835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8247672235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749842697679E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.97D-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 0.000988895 0.000166366 0.001081324 2 6 0.000646110 -0.000034841 -0.000208513 3 6 0.000147364 -0.000321144 -0.001057210 4 6 -0.000033156 -0.000251883 -0.000907144 5 6 0.000158821 -0.000054037 -0.000110730 6 6 0.000738210 0.000244576 0.001065224 7 1 0.000098711 0.000046867 0.000184748 8 1 0.000067165 -0.000004712 -0.000029444 9 6 0.000155236 -0.000646997 -0.001179191 10 6 0.000008255 -0.000238377 -0.000632336 11 1 -0.000006671 -0.000003364 -0.000015338 12 1 0.000060323 0.000034306 0.000178166 13 16 -0.002026972 0.000093951 0.000160168 14 8 -0.000632991 -0.000085522 0.000000960 15 8 -0.000493244 0.001264248 0.001835216 16 1 0.000051708 -0.000131704 -0.000087635 17 1 0.000028994 -0.000040168 -0.000167933 18 1 0.000045940 -0.000013978 -0.000045903 19 1 -0.000002697 -0.000023589 -0.000064428 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026972 RMS 0.000573590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009186604 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 7.26054 # 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 2.865898 -1.106915 -0.316968 2 6 0 1.625791 -1.559178 0.140864 3 6 0 0.621613 -0.633576 0.452226 4 6 0 0.873728 0.749822 0.327226 5 6 0 2.125226 1.193241 -0.108947 6 6 0 3.115893 0.263771 -0.441387 7 1 0 3.640396 -1.826275 -0.581155 8 1 0 1.437965 -2.626078 0.243228 9 6 0 -0.752893 -1.054175 0.807082 10 6 0 -0.275126 1.690623 0.565663 11 1 0 2.324316 2.259579 -0.208963 12 1 0 4.083083 0.608868 -0.803291 13 16 0 -1.829073 -0.280135 -0.477474 14 8 0 -1.354768 1.347148 -0.310600 15 8 0 -3.198637 -0.441393 -0.004380 16 1 0 -1.050853 -0.732166 1.822992 17 1 0 -0.906423 -2.146412 0.803478 18 1 0 -0.632548 1.669068 1.612755 19 1 0 -0.056069 2.739509 0.280953 --------------------------------------------------------------------- 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 2.435530 1.411728 0.000000 5 C 2.425405 2.808497 2.431672 1.397539 0.000000 6 C 1.398842 2.425399 2.797358 2.419570 1.398519 7 H 1.089550 2.156684 3.406385 3.887914 3.411187 8 H 2.158858 1.088133 2.163371 3.423758 3.896608 9 C 3.789711 2.521311 1.480571 2.475997 3.764778 10 C 4.297824 3.788819 2.493774 1.503937 2.542475 11 H 3.411489 3.897848 3.421508 2.161266 1.089365 12 H 2.159158 3.410298 3.886099 3.405568 2.157964 13 S 4.769914 3.735556 2.644829 3.002246 4.235933 14 O 4.882262 4.187395 2.900216 2.393703 3.489227 15 O 6.108945 4.954356 3.852237 4.255950 5.570141 16 H 4.478929 3.267710 2.164685 2.852650 4.186533 17 H 4.070179 2.682538 2.178749 3.432772 4.601815 18 H 4.865083 4.205726 2.867388 2.183224 3.285725 19 H 4.867276 4.618115 3.444748 2.196707 2.702039 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411065 2.483947 0.000000 9 C 4.273542 4.671651 2.754753 0.000000 10 C 3.814324 5.386564 4.655379 2.796509 0.000000 11 H 2.159599 4.308688 4.985954 4.634925 2.771436 12 H 1.088817 2.485002 4.307752 5.361499 4.694488 13 S 4.974920 5.684750 4.086122 1.845910 2.717862 14 O 4.601915 5.924143 4.888006 2.716214 1.432284 15 O 6.368793 7.001638 5.131494 2.648705 3.662971 16 H 4.845728 5.383755 3.503823 1.106591 2.837698 17 H 4.851567 4.763744 2.457665 1.102981 3.895887 18 H 4.499464 5.940430 4.960938 2.842471 1.106624 19 H 4.088080 5.937463 5.569837 3.892867 1.108696 11 12 13 14 15 11 H 0.000000 12 H 2.484216 0.000000 13 S 4.875745 5.987493 0.000000 14 O 3.791902 5.509811 1.703192 0.000000 15 O 6.151432 7.400321 1.457919 2.586987 0.000000 16 H 4.946832 5.920560 2.470243 2.994683 2.834927 17 H 5.556570 5.921862 2.444404 3.694205 2.968833 18 H 3.522841 5.403561 3.098406 2.079550 3.695129 19 H 2.477213 4.779936 3.582876 1.993796 4.480545 16 17 18 19 16 H 0.000000 17 H 1.749389 0.000000 18 H 2.446446 3.909965 0.000000 19 H 3.926831 4.986819 1.803294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701176 0.7233121 0.5948273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7373373365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752861665460E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=7.97D-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=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870437 0.000154546 0.000971828 2 6 0.000580116 -0.000017359 -0.000189315 3 6 0.000138329 -0.000275128 -0.000960201 4 6 0.000005498 -0.000214936 -0.000771318 5 6 0.000179284 -0.000040681 -0.000029399 6 6 0.000667262 0.000225484 0.000978982 7 1 0.000084498 0.000042673 0.000164217 8 1 0.000059782 -0.000002912 -0.000027484 9 6 0.000126365 -0.000576183 -0.001143691 10 6 0.000018833 -0.000220431 -0.000575200 11 1 -0.000001331 -0.000002031 -0.000004284 12 1 0.000053191 0.000030749 0.000160580 13 16 -0.002031101 0.000195154 0.000135666 14 8 -0.000428011 -0.000106878 -0.000184115 15 8 -0.000426009 0.000999283 0.001825856 16 1 0.000044912 -0.000125136 -0.000089878 17 1 0.000025722 -0.000030190 -0.000164614 18 1 0.000033415 -0.000015823 -0.000042411 19 1 -0.000001192 -0.000020200 -0.000055220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031101 RMS 0.000535358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009666807 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.52964 # 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 2.875550 -1.105057 -0.306560 2 6 0 1.631753 -1.559661 0.138858 3 6 0 0.622821 -0.636259 0.441802 4 6 0 0.873598 0.747497 0.319173 5 6 0 2.127172 1.193254 -0.108806 6 6 0 3.123367 0.266040 -0.430661 7 1 0 3.654588 -1.822890 -0.561336 8 1 0 1.445323 -2.626968 0.239608 9 6 0 -0.751376 -1.060395 0.794143 10 6 0 -0.274871 1.688228 0.559334 11 1 0 2.324338 2.259961 -0.208842 12 1 0 4.093149 0.613134 -0.783562 13 16 0 -1.837447 -0.279121 -0.477108 14 8 0 -1.357763 1.346147 -0.312869 15 8 0 -3.202570 -0.433704 0.011431 16 1 0 -1.045970 -0.747817 1.814219 17 1 0 -0.903170 -2.152948 0.781681 18 1 0 -0.628848 1.666910 1.607704 19 1 0 -0.055999 2.737047 0.273957 --------------------------------------------------------------------- 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 2.797868 2.419816 1.398471 7 H 1.089539 2.156715 3.406756 3.887941 3.410998 8 H 2.158717 1.088141 2.163403 3.423479 3.896204 9 C 3.790532 2.521502 1.480694 2.476815 3.765673 10 C 4.298530 3.789564 2.494575 1.503873 2.541893 11 H 3.411265 3.897446 3.421489 2.161248 1.089378 12 H 2.159227 3.410332 3.886602 3.405816 2.157985 13 S 4.787859 3.748939 2.650445 3.006289 4.245202 14 O 4.891766 4.193445 2.902099 2.395168 3.494251 15 O 6.123347 4.965350 3.854850 4.255008 5.573832 16 H 4.472543 3.261308 2.163525 2.855848 4.187436 17 H 4.069529 2.681612 2.178190 3.432695 4.601414 18 H 4.860968 4.204591 2.868900 2.182425 3.281220 19 H 4.867519 4.618274 3.445020 2.196476 2.701118 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410951 2.483727 0.000000 9 C 4.274718 4.672391 2.754478 0.000000 10 C 3.814542 5.387439 4.656416 2.799486 0.000000 11 H 2.159484 4.308537 4.985564 4.635813 2.769993 12 H 1.088802 2.485143 4.307682 5.362768 4.694549 13 S 4.990895 5.705503 4.099103 1.845540 2.717778 14 O 4.610969 5.935334 4.893686 2.717467 1.431926 15 O 6.379857 7.019866 5.144452 2.648346 3.657077 16 H 4.842599 5.375341 3.495304 1.106818 2.846690 17 H 4.851214 4.762960 2.456411 1.103117 3.898567 18 H 4.494050 5.935592 4.960973 2.848699 1.106722 19 H 4.087876 5.937945 5.570261 3.895473 1.108768 11 12 13 14 15 11 H 0.000000 12 H 2.484157 0.000000 13 S 4.882556 6.005164 0.000000 14 O 3.795226 5.520081 1.702518 0.000000 15 O 6.152322 7.413191 1.458125 2.583865 0.000000 16 H 4.949595 5.917027 2.469066 3.001067 2.828363 17 H 5.556231 5.921520 2.443082 3.694369 2.972596 18 H 3.517508 5.396837 3.097448 2.079136 3.685744 19 H 2.475219 4.779622 3.582586 1.993377 4.474761 16 17 18 19 16 H 0.000000 17 H 1.749548 0.000000 18 H 2.459176 3.917764 0.000000 19 H 3.936588 4.988740 1.803394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798390 0.7208203 0.5926216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6517002701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755654086234E-01 A.U. after 12 cycles NFock= 11 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=9.26D-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=9.19D-08 Max=8.73D-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 0.000762241 0.000143938 0.000868084 2 6 0.000515389 -0.000005608 -0.000184915 3 6 0.000126258 -0.000236634 -0.000873863 4 6 0.000027338 -0.000183767 -0.000657626 5 6 0.000185404 -0.000028514 0.000042462 6 6 0.000600865 0.000208973 0.000910580 7 1 0.000072564 0.000038385 0.000144863 8 1 0.000052657 -0.000001668 -0.000027665 9 6 0.000103827 -0.000520044 -0.001095804 10 6 0.000017249 -0.000202133 -0.000532255 11 1 0.000002167 -0.000000832 0.000005514 12 1 0.000046729 0.000027662 0.000147028 13 16 -0.001975534 0.000239837 0.000119683 14 8 -0.000277834 -0.000126504 -0.000333570 15 8 -0.000343684 0.000821588 0.001805290 16 1 0.000039238 -0.000118701 -0.000090325 17 1 0.000023294 -0.000022165 -0.000159013 18 1 0.000022478 -0.000016365 -0.000040031 19 1 -0.000000646 -0.000017447 -0.000048438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975534 RMS 0.000502228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010199939 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.79879 # 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 2.884659 -1.103185 -0.296608 2 6 0 1.637400 -1.560038 0.136687 3 6 0 0.623992 -0.638740 0.431595 4 6 0 0.873652 0.745356 0.311806 5 6 0 2.129332 1.193368 -0.107852 6 6 0 3.130582 0.268328 -0.419887 7 1 0 3.667852 -1.819542 -0.542595 8 1 0 1.452206 -2.627740 0.235594 9 6 0 -0.749977 -1.066446 0.780893 10 6 0 -0.274691 1.685872 0.552996 11 1 0 2.324835 2.260437 -0.207396 12 1 0 4.102812 0.617337 -0.764012 13 16 0 -1.846083 -0.277923 -0.476789 14 8 0 -1.359745 1.344912 -0.316513 15 8 0 -3.206085 -0.426775 0.028192 16 1 0 -1.041488 -0.763673 1.805052 17 1 0 -0.900034 -2.159238 0.759190 18 1 0 -0.626299 1.664548 1.602242 19 1 0 -0.055946 2.734691 0.267304 --------------------------------------------------------------------- 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 2.434916 1.411524 0.000000 5 C 2.424934 2.807675 2.431805 1.397698 0.000000 6 C 1.398830 2.425343 2.798355 2.420054 1.398416 7 H 1.089527 2.156733 3.407114 3.887963 3.410817 8 H 2.158570 1.088149 2.163441 3.423202 3.895809 9 C 3.791165 2.521548 1.480787 2.477668 3.766570 10 C 4.299088 3.790163 2.495233 1.503807 2.541379 11 H 3.411058 3.897049 3.421463 2.161244 1.089388 12 H 2.159296 3.410348 3.887080 3.406060 2.158003 13 S 4.805564 3.762291 2.656430 3.010970 4.254966 14 O 4.899851 4.198453 2.903404 2.396313 3.498595 15 O 6.136789 4.975480 3.857091 4.254243 5.577638 16 H 4.466192 3.254855 2.162363 2.859145 4.188474 17 H 4.068643 2.680509 2.177588 3.432606 4.600956 18 H 4.857242 4.203587 2.870327 2.181741 3.277184 19 H 4.867694 4.618352 3.445191 2.196267 2.700345 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410838 2.483515 0.000000 9 C 4.275773 4.672899 2.754015 0.000000 10 C 3.814684 5.388125 4.657270 2.802336 0.000000 11 H 2.159370 4.308397 4.985178 4.636738 2.768728 12 H 1.088788 2.485276 4.307604 5.363899 4.694551 13 S 5.006878 5.725766 4.111915 1.845259 2.717760 14 O 4.618740 5.944882 4.898353 2.718596 1.431657 15 O 6.390406 7.036804 5.156252 2.647301 3.651269 16 H 4.839581 5.366953 3.486611 1.107047 2.855852 17 H 4.850688 4.761893 2.454930 1.103260 3.901082 18 H 4.489164 5.931184 4.961013 2.854512 1.106798 19 H 4.087682 5.938320 5.570565 3.897960 1.108824 11 12 13 14 15 11 H 0.000000 12 H 2.484109 0.000000 13 S 4.890031 6.022735 0.000000 14 O 3.798187 5.528937 1.701707 0.000000 15 O 6.153673 7.425478 1.458344 2.581989 0.000000 16 H 4.952506 5.913636 2.467818 3.008065 2.820676 17 H 5.555862 5.920978 2.441721 3.694258 2.975509 18 H 3.512701 5.390760 3.095713 2.078878 3.675128 19 H 2.473535 4.779338 3.582472 1.993043 4.469386 16 17 18 19 16 H 0.000000 17 H 1.749697 0.000000 18 H 2.471795 3.925177 0.000000 19 H 3.946455 4.990489 1.803488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892240 0.7184161 0.5905064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5705898684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758254004104E-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=9.05D-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 0.000665759 0.000135391 0.000771480 2 6 0.000455708 0.000002498 -0.000189613 3 6 0.000113062 -0.000204645 -0.000796930 4 6 0.000038825 -0.000157960 -0.000561529 5 6 0.000182474 -0.000017423 0.000104607 6 6 0.000539998 0.000195575 0.000854123 7 1 0.000062579 0.000034359 0.000127017 8 1 0.000046224 -0.000000743 -0.000029131 9 6 0.000086095 -0.000474527 -0.001039683 10 6 0.000009206 -0.000185274 -0.000498785 11 1 0.000004274 0.000000162 0.000014030 12 1 0.000040803 0.000025055 0.000136257 13 16 -0.001888638 0.000246490 0.000113452 14 8 -0.000165309 -0.000146836 -0.000452778 15 8 -0.000259530 0.000707430 0.001770574 16 1 0.000034626 -0.000112330 -0.000089336 17 1 0.000021434 -0.000015804 -0.000151845 18 1 0.000013129 -0.000016124 -0.000038508 19 1 -0.000000718 -0.000015294 -0.000043399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888638 RMS 0.000472482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010800832 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.06797 # 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 2.893203 -1.101295 -0.287182 2 6 0 1.642699 -1.560325 0.134262 3 6 0 0.625103 -0.641046 0.421626 4 6 0 0.873812 0.743380 0.305094 5 6 0 2.131618 1.193586 -0.106099 6 6 0 3.137503 0.270646 -0.409043 7 1 0 3.680189 -1.816217 -0.525047 8 1 0 1.458585 -2.628418 0.231028 9 6 0 -0.748676 -1.072363 0.767503 10 6 0 -0.274650 1.683561 0.546614 11 1 0 2.325689 2.261017 -0.204638 12 1 0 4.112062 0.621512 -0.744539 13 16 0 -1.854821 -0.276675 -0.476484 14 8 0 -1.360866 1.343410 -0.321436 15 8 0 -3.209108 -0.420268 0.045739 16 1 0 -1.037348 -0.779642 1.795631 17 1 0 -0.896981 -2.165312 0.736314 18 1 0 -0.624886 1.662079 1.596374 19 1 0 -0.055973 2.732425 0.260872 --------------------------------------------------------------------- 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 2.798491 2.434630 1.411407 0.000000 5 C 2.424722 2.807283 2.431862 1.397798 0.000000 6 C 1.398841 2.425299 2.798812 2.420282 1.398355 7 H 1.089514 2.156742 3.407458 3.887984 3.410645 8 H 2.158419 1.088156 2.163485 3.422932 3.895425 9 C 3.791633 2.521463 1.480857 2.478550 3.767466 10 C 4.299526 3.790653 2.495791 1.503741 2.540912 11 H 3.410869 3.896663 3.421428 2.161249 1.089396 12 H 2.159365 3.410346 3.887528 3.406295 2.158016 13 S 4.822817 3.775369 2.662591 3.016092 4.265038 14 O 4.906614 4.202468 2.904183 2.397157 3.502322 15 O 6.149215 4.984737 3.858914 4.253420 5.581302 16 H 4.459911 3.248425 2.161213 2.862487 4.189576 17 H 4.067576 2.679263 2.176961 3.432513 4.600463 18 H 4.853964 4.202808 2.871740 2.181172 3.273563 19 H 4.867793 4.618357 3.445289 2.196078 2.699676 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410723 2.483313 0.000000 9 C 4.276719 4.673206 2.753383 0.000000 10 C 3.814760 5.388659 4.657989 2.805104 0.000000 11 H 2.159259 4.308267 4.984801 4.637694 2.767598 12 H 1.088774 2.485400 4.307518 5.364910 4.694493 13 S 5.022690 5.745336 4.124309 1.845041 2.717756 14 O 4.625346 5.952893 4.902034 2.719655 1.431460 15 O 6.400287 7.052439 5.166974 2.645732 3.645274 16 H 4.836639 5.358656 3.477878 1.107278 2.865157 17 H 4.850031 4.760608 2.453258 1.103406 3.903473 18 H 4.484792 5.927279 4.961188 2.859987 1.106853 19 H 4.087472 5.938579 5.570764 3.900375 1.108866 11 12 13 14 15 11 H 0.000000 12 H 2.484069 0.000000 13 S 4.898004 6.040057 0.000000 14 O 3.800833 5.536524 1.700796 0.000000 15 O 6.155158 7.437028 1.458571 2.580965 0.000000 16 H 4.955472 5.910340 2.466525 3.015624 2.812084 17 H 5.555482 5.920290 2.440344 3.693934 2.977919 18 H 3.508314 5.385289 3.093258 2.078753 3.663174 19 H 2.472092 4.779050 3.582490 1.992785 4.464082 16 17 18 19 16 H 0.000000 17 H 1.749839 0.000000 18 H 2.484317 3.932259 0.000000 19 H 3.956413 4.992111 1.803571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982613 0.7161279 0.5885042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4955719860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760686142437E-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=9.58D-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=9.77D-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 0.000581009 0.000128924 0.000682731 2 6 0.000402473 0.000008283 -0.000198931 3 6 0.000099988 -0.000178059 -0.000728226 4 6 0.000044054 -0.000136662 -0.000479648 5 6 0.000174042 -0.000007454 0.000157374 6 6 0.000484904 0.000184718 0.000805552 7 1 0.000054238 0.000030740 0.000110815 8 1 0.000040641 0.000000037 -0.000031201 9 6 0.000071917 -0.000436743 -0.000979257 10 6 -0.000001761 -0.000170504 -0.000471528 11 1 0.000005376 0.000000929 0.000021319 12 1 0.000035360 0.000022843 0.000127358 13 16 -0.001787441 0.000229767 0.000115211 14 8 -0.000079349 -0.000167983 -0.000546318 15 8 -0.000180416 0.000637148 0.001723032 16 1 0.000030909 -0.000106079 -0.000087306 17 1 0.000019954 -0.000010800 -0.000143787 18 1 0.000005257 -0.000015461 -0.000037604 19 1 -0.000001155 -0.000013643 -0.000039587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787441 RMS 0.000445391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011450875 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.33716 # 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 2.901191 -1.099375 -0.278322 2 6 0 1.647645 -1.560531 0.131530 3 6 0 0.626146 -0.643202 0.411907 4 6 0 0.874025 0.741548 0.299003 5 6 0 2.133962 1.193908 -0.103574 6 6 0 3.144113 0.273011 -0.398123 7 1 0 3.691635 -1.812898 -0.508748 8 1 0 1.464474 -2.629015 0.225818 9 6 0 -0.747459 -1.078173 0.754105 10 6 0 -0.274783 1.681293 0.540169 11 1 0 2.326799 2.261707 -0.200611 12 1 0 4.120899 0.625691 -0.725089 13 16 0 -1.863554 -0.275476 -0.476157 14 8 0 -1.361244 1.341612 -0.327532 15 8 0 -3.211613 -0.413920 0.063914 16 1 0 -1.033492 -0.795655 1.786067 17 1 0 -0.893984 -2.171191 0.713287 18 1 0 -0.624564 1.659568 1.590115 19 1 0 -0.056121 2.730232 0.254568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420814 1.401272 0.000000 4 C 2.798518 2.434359 1.411285 0.000000 5 C 2.424526 2.806905 2.431914 1.397905 0.000000 6 C 1.398859 2.425247 2.799241 2.420498 1.398290 7 H 1.089501 2.156742 3.407787 3.888004 3.410483 8 H 2.158266 1.088164 2.163533 3.422672 3.895055 9 C 3.791965 2.521268 1.480909 2.479459 3.768363 10 C 4.299867 3.791061 2.496278 1.503676 2.540473 11 H 3.410695 3.896289 3.421388 2.161261 1.089402 12 H 2.159431 3.410329 3.887949 3.406520 2.158025 13 S 4.839498 3.788030 2.668799 3.021514 4.275283 14 O 4.912147 4.205542 2.904475 2.397717 3.505487 15 O 6.160629 4.993164 3.860320 4.252389 5.584652 16 H 4.453726 3.242071 2.160083 2.865829 4.190689 17 H 4.066378 2.677914 2.176322 3.432425 4.599958 18 H 4.851162 4.202314 2.873187 2.180711 3.270304 19 H 4.867808 4.618290 3.445330 2.195907 2.699077 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410608 2.483119 0.000000 9 C 4.277576 4.673347 2.752607 0.000000 10 C 3.814774 5.389069 4.658604 2.807819 0.000000 11 H 2.159150 4.308147 4.984437 4.638679 2.766562 12 H 1.088761 2.485515 4.307427 5.365825 4.694379 13 S 5.038219 5.764100 4.136143 1.844867 2.717730 14 O 4.630889 5.959476 4.904768 2.720668 1.431322 15 O 6.409415 7.066818 5.176741 2.643795 3.638915 16 H 4.833748 5.350493 3.469210 1.107509 2.874574 17 H 4.849287 4.759164 2.451439 1.103551 3.905767 18 H 4.480911 5.923919 4.961586 2.865178 1.106891 19 H 4.087228 5.938716 5.570867 3.902747 1.108897 11 12 13 14 15 11 H 0.000000 12 H 2.484034 0.000000 13 S 4.906351 6.057041 0.000000 14 O 3.803201 5.542967 1.699817 0.000000 15 O 6.156538 7.447755 1.458804 2.580502 0.000000 16 H 4.958418 5.907104 2.465207 3.023679 2.802810 17 H 5.555109 5.919503 2.438970 3.693429 2.980116 18 H 3.504257 5.380381 3.090141 2.078741 3.649858 19 H 2.470832 4.778736 3.582604 1.992599 4.458606 16 17 18 19 16 H 0.000000 17 H 1.749977 0.000000 18 H 2.496746 3.939052 0.000000 19 H 3.966437 4.993634 1.803645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069534 0.7139684 0.5866264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4274247953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762969815610E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-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 0.000507238 0.000124070 0.000602237 2 6 0.000355929 0.000012537 -0.000209735 3 6 0.000087651 -0.000155818 -0.000666734 4 6 0.000045452 -0.000119107 -0.000409580 5 6 0.000162455 0.000001279 0.000201264 6 6 0.000435298 0.000175626 0.000762302 7 1 0.000047259 0.000027568 0.000096294 8 1 0.000035895 0.000000759 -0.000033402 9 6 0.000060379 -0.000404715 -0.000917698 10 6 -0.000013622 -0.000157844 -0.000448394 11 1 0.000005763 0.000001449 0.000027433 12 1 0.000030397 0.000020926 0.000119718 13 16 -0.001681704 0.000200568 0.000122327 14 8 -0.000012953 -0.000189048 -0.000617854 15 8 -0.000109002 0.000595614 0.001665552 16 1 0.000027902 -0.000100022 -0.000084594 17 1 0.000018720 -0.000006866 -0.000135378 18 1 -0.000001267 -0.000014586 -0.000037127 19 1 -0.000001789 -0.000012390 -0.000036631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681704 RMS 0.000420597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012130854 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.60638 # 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 2.908644 -1.097420 -0.270044 2 6 0 1.652251 -1.560664 0.128466 3 6 0 0.627115 -0.645231 0.402443 4 6 0 0.874255 0.739843 0.293496 5 6 0 2.136315 1.194333 -0.100320 6 6 0 3.150405 0.275429 -0.387133 7 1 0 3.702240 -1.809573 -0.493708 8 1 0 1.469904 -2.629543 0.219923 9 6 0 -0.746313 -1.083897 0.740795 10 6 0 -0.275111 1.679063 0.533651 11 1 0 2.328081 2.262507 -0.195379 12 1 0 4.129323 0.629894 -0.705639 13 16 0 -1.872211 -0.274389 -0.475784 14 8 0 -1.360978 1.339498 -0.334689 15 8 0 -3.213593 -0.407539 0.082571 16 1 0 -1.029870 -0.811659 1.776444 17 1 0 -0.891024 -2.176895 0.690281 18 1 0 -0.625269 1.657063 1.583489 19 1 0 -0.056417 2.728092 0.248325 --------------------------------------------------------------------- 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 2.798544 2.434101 1.411161 0.000000 5 C 2.424341 2.806541 2.431964 1.398016 0.000000 6 C 1.398883 2.425190 2.799649 2.420701 1.398222 7 H 1.089488 2.156736 3.408104 3.888022 3.410327 8 H 2.158110 1.088171 2.163585 3.422422 3.894700 9 C 3.792188 2.520985 1.480951 2.480392 3.769264 10 C 4.300125 3.791402 2.496712 1.503613 2.540050 11 H 3.410534 3.895929 3.421347 2.161276 1.089406 12 H 2.159494 3.410302 3.888348 3.406733 2.158028 13 S 4.855541 3.800191 2.674965 3.027133 4.285603 14 O 4.916545 4.207731 2.904311 2.398013 3.508141 15 O 6.171066 5.000824 3.861328 4.251056 5.587572 16 H 4.447658 3.235833 2.158976 2.869144 4.191775 17 H 4.065091 2.676494 2.175682 3.432347 4.599457 18 H 4.848845 4.202138 2.874699 2.180355 3.267365 19 H 4.867733 4.618153 3.445326 2.195751 2.698525 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482931 0.000000 9 C 4.278364 4.673353 2.751717 0.000000 10 C 3.814733 5.389376 4.659140 2.810496 0.000000 11 H 2.159043 4.308034 4.984084 4.639692 2.765592 12 H 1.088748 2.485622 4.307331 5.366664 4.694213 13 S 5.053398 5.782008 4.147347 1.844726 2.717657 14 O 4.635468 5.964739 4.906604 2.721639 1.431232 15 O 6.417751 7.080010 5.185683 2.641626 3.632088 16 H 4.830893 5.342499 3.460683 1.107740 2.884076 17 H 4.848490 4.757607 2.449511 1.103693 3.907978 18 H 4.477497 5.921119 4.962263 2.870130 1.106912 19 H 4.086938 5.938730 5.570880 3.905091 1.108918 11 12 13 14 15 11 H 0.000000 12 H 2.484002 0.000000 13 S 4.914969 6.073629 0.000000 14 O 3.805326 5.548382 1.698793 0.000000 15 O 6.157642 7.457611 1.459039 2.580393 0.000000 16 H 4.961292 5.903904 2.463885 3.032160 2.793057 17 H 5.554756 5.918660 2.437615 3.692755 2.982324 18 H 3.500458 5.375996 3.086418 2.078827 3.635211 19 H 2.469711 4.778378 3.582782 1.992480 4.452799 16 17 18 19 16 H 0.000000 17 H 1.750114 0.000000 18 H 2.509088 3.945590 0.000000 19 H 3.976505 4.995076 1.803707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153065 0.7119413 0.5848774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3664257160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765120785738E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-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=2.18D-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 0.000443383 0.000120312 0.000530101 2 6 0.000315653 0.000015731 -0.000219948 3 6 0.000076366 -0.000137104 -0.000611593 4 6 0.000044435 -0.000104611 -0.000349629 5 6 0.000149167 0.000008650 0.000236807 6 6 0.000390722 0.000167560 0.000722795 7 1 0.000041402 0.000024830 0.000083432 8 1 0.000031904 0.000001471 -0.000035423 9 6 0.000050794 -0.000377082 -0.000857354 10 6 -0.000025202 -0.000147015 -0.000428097 11 1 0.000005648 0.000001721 0.000032437 12 1 0.000025898 0.000019218 0.000112945 13 16 -0.001576771 0.000166391 0.000132361 14 8 0.000038259 -0.000208879 -0.000670223 15 8 -0.000045671 0.000571848 0.001601122 16 1 0.000025438 -0.000094233 -0.000081491 17 1 0.000017648 -0.000003757 -0.000127016 18 1 -0.000006571 -0.000013616 -0.000036934 19 1 -0.000002502 -0.000011436 -0.000034290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601122 RMS 0.000397833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012824183 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.87560 # 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 2.915593 -1.095427 -0.262340 2 6 0 1.656538 -1.560732 0.125068 3 6 0 0.628008 -0.647152 0.393232 4 6 0 0.874475 0.738244 0.288532 5 6 0 2.138636 1.194852 -0.096391 6 6 0 3.156378 0.277903 -0.376086 7 1 0 3.712069 -1.806237 -0.479897 8 1 0 1.474920 -2.630009 0.213348 9 6 0 -0.745231 -1.089550 0.727635 10 6 0 -0.275637 1.676865 0.527057 11 1 0 2.329465 2.263411 -0.189027 12 1 0 4.137340 0.634131 -0.686187 13 16 0 -1.880746 -0.273449 -0.475346 14 8 0 -1.360158 1.337059 -0.342788 15 8 0 -3.215052 -0.401001 0.101580 16 1 0 -1.026441 -0.827618 1.766822 17 1 0 -0.888090 -2.182438 0.667411 18 1 0 -0.626919 1.654600 1.576523 19 1 0 -0.056874 2.725989 0.242090 --------------------------------------------------------------------- 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 2.433851 1.411039 0.000000 5 C 2.424166 2.806191 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800042 2.420891 1.398151 7 H 1.089475 2.156725 3.408410 3.888034 3.410177 8 H 2.157953 1.088178 2.163640 3.422179 3.894357 9 C 3.792323 2.520633 1.480988 2.481348 3.770172 10 C 4.300314 3.791692 2.497107 1.503549 2.539633 11 H 3.410382 3.895581 3.421309 2.161295 1.089410 12 H 2.159556 3.410269 3.888732 3.406935 2.158028 13 S 4.870923 3.811820 2.681032 3.032866 4.295922 14 O 4.919909 4.209101 2.903726 2.398068 3.510341 15 O 6.180572 5.007785 3.861964 4.249360 5.589983 16 H 4.441717 3.229735 2.157897 2.872411 4.192810 17 H 4.063746 2.675029 2.175047 3.432283 4.598973 18 H 4.847005 4.202291 2.876297 2.180094 3.264705 19 H 4.867569 4.617949 3.445285 2.195609 2.698002 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410379 2.482745 0.000000 9 C 4.279098 4.673253 2.750740 0.000000 10 C 3.814641 5.389597 4.659616 2.813148 0.000000 11 H 2.158938 4.307926 4.983744 4.640729 2.764664 12 H 1.088736 2.485721 4.307232 5.367445 4.693998 13 S 5.068182 5.799055 4.157904 1.844609 2.717520 14 O 4.639183 5.968802 4.907604 2.722567 1.431183 15 O 6.425278 7.092094 5.193919 2.639330 3.624738 16 H 4.828065 5.334690 3.452347 1.107969 2.893641 17 H 4.847668 4.755975 2.447510 1.103830 3.910118 18 H 4.474518 5.918874 4.963249 2.874886 1.106921 19 H 4.086595 5.938625 5.570811 3.907420 1.108929 11 12 13 14 15 11 H 0.000000 12 H 2.483974 0.000000 13 S 4.923771 6.089787 0.000000 14 O 3.807242 5.552883 1.697740 0.000000 15 O 6.158345 7.466575 1.459276 2.580494 0.000000 16 H 4.964062 5.900728 2.462571 3.040994 2.782993 17 H 5.554432 5.917789 2.436288 3.691912 2.984700 18 H 3.496859 5.372092 3.082146 2.078997 3.619308 19 H 2.468696 4.777970 3.582995 1.992425 4.446561 16 17 18 19 16 H 0.000000 17 H 1.750253 0.000000 18 H 2.521356 3.951906 0.000000 19 H 3.986601 4.996447 1.803756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233272 0.7100453 0.5832572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3125371140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767152030041E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-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 0.000388308 0.000117214 0.000466212 2 6 0.000280959 0.000018139 -0.000228289 3 6 0.000066217 -0.000121314 -0.000562161 4 6 0.000041859 -0.000092573 -0.000298533 5 6 0.000135084 0.000014570 0.000264590 6 6 0.000350674 0.000159946 0.000686036 7 1 0.000036462 0.000022493 0.000072168 8 1 0.000028566 0.000002186 -0.000037072 9 6 0.000042729 -0.000352899 -0.000799693 10 6 -0.000035792 -0.000137633 -0.000409830 11 1 0.000005191 0.000001766 0.000036387 12 1 0.000021833 0.000017651 0.000106791 13 16 -0.001475215 0.000132082 0.000143335 14 8 0.000077113 -0.000226448 -0.000705721 15 8 0.000009928 0.000558172 0.001532283 16 1 0.000023387 -0.000088779 -0.000078229 17 1 0.000016681 -0.000001264 -0.000118958 18 1 -0.000010771 -0.000012605 -0.000036905 19 1 -0.000003212 -0.000010706 -0.000032408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532283 RMS 0.000376810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013525632 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.14482 # 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 2.922076 -1.093394 -0.255187 2 6 0 1.660531 -1.560739 0.121353 3 6 0 0.628826 -0.648982 0.384269 4 6 0 0.874664 0.736735 0.284064 5 6 0 2.140894 1.195456 -0.091849 6 6 0 3.162039 0.280430 -0.364997 7 1 0 3.721188 -1.802885 -0.467253 8 1 0 1.479569 -2.630417 0.206129 9 6 0 -0.744205 -1.095146 0.714663 10 6 0 -0.276358 1.674697 0.520387 11 1 0 2.330895 2.264406 -0.181654 12 1 0 4.144956 0.638404 -0.666740 13 16 0 -1.889129 -0.272672 -0.474835 14 8 0 -1.358870 1.334302 -0.351703 15 8 0 -3.215999 -0.394229 0.120834 16 1 0 -1.023173 -0.843513 1.757235 17 1 0 -0.885176 -2.187835 0.644742 18 1 0 -0.629417 1.652210 1.569248 19 1 0 -0.057497 2.723913 0.235820 --------------------------------------------------------------------- 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 2.433608 1.410918 0.000000 5 C 2.423997 2.805853 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800424 2.421070 1.398077 7 H 1.089463 2.156710 3.408708 3.888039 3.410030 8 H 2.157795 1.088185 2.163697 3.421944 3.894027 9 C 3.792390 2.520228 1.481025 2.482326 3.771089 10 C 4.300444 3.791941 2.497473 1.503487 2.539215 11 H 3.410238 3.895245 3.421277 2.161314 1.089413 12 H 2.159615 3.410232 3.889107 3.407126 2.158025 13 S 4.885644 3.822911 2.686962 3.038648 4.306177 14 O 4.922349 4.209730 2.902758 2.397908 3.512143 15 O 6.189199 5.014109 3.862250 4.247263 5.591836 16 H 4.435907 3.223786 2.156845 2.875623 4.193785 17 H 4.062369 2.673540 2.174423 3.432235 4.598513 18 H 4.845617 4.202774 2.877992 2.179920 3.262283 19 H 4.867317 4.617679 3.445213 2.195478 2.697493 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410268 2.482561 0.000000 9 C 4.279792 4.673067 2.749697 0.000000 10 C 3.814506 5.389748 4.660048 2.815787 0.000000 11 H 2.158836 4.307823 4.983415 4.641790 2.763763 12 H 1.088724 2.485813 4.307131 5.368181 4.693740 13 S 5.082547 5.815261 4.167829 1.844510 2.717304 14 O 4.642137 5.971791 4.907842 2.723447 1.431169 15 O 6.431995 7.103148 5.201554 2.636983 3.616848 16 H 4.825259 5.327073 3.444224 1.108197 2.903258 17 H 4.846840 4.754294 2.445461 1.103962 3.912196 18 H 4.471937 5.917160 4.964555 2.879489 1.106918 19 H 4.086196 5.938406 5.570664 3.909740 1.108933 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 S 4.932678 6.105495 0.000000 14 O 3.808986 5.556584 1.696673 0.000000 15 O 6.158560 7.474641 1.459514 2.580705 0.000000 16 H 4.966712 5.897567 2.461275 3.050113 2.772751 17 H 5.554142 5.916912 2.435000 3.690899 2.987346 18 H 3.493407 5.368621 3.077388 2.079236 3.602252 19 H 2.467761 4.777507 3.583214 1.992429 4.439839 16 17 18 19 16 H 0.000000 17 H 1.750396 0.000000 18 H 2.533577 3.958038 0.000000 19 H 3.996719 4.997753 1.803794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310210 0.7082762 0.5817625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2655077887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769074043508E-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 0.000340887 0.000114403 0.000410275 2 6 0.000251152 0.000019946 -0.000234098 3 6 0.000057197 -0.000107951 -0.000517796 4 6 0.000038286 -0.000082539 -0.000255310 5 6 0.000120809 0.000019021 0.000285188 6 6 0.000314659 0.000152436 0.000651393 7 1 0.000032262 0.000020511 0.000062413 8 1 0.000025775 0.000002900 -0.000038251 9 6 0.000035837 -0.000331480 -0.000745584 10 6 -0.000044992 -0.000129328 -0.000393060 11 1 0.000004504 0.000001610 0.000039345 12 1 0.000018165 0.000016181 0.000101099 13 16 -0.001378575 0.000100464 0.000154202 14 8 0.000105583 -0.000241019 -0.000726329 15 8 0.000058845 0.000549450 0.001460673 16 1 0.000021662 -0.000083690 -0.000074985 17 1 0.000015787 0.000000794 -0.000111354 18 1 -0.000013979 -0.000011574 -0.000036936 19 1 -0.000003863 -0.000010136 -0.000030887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460673 RMS 0.000357231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014249065 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.41406 # 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 2.928132 -1.091327 -0.248544 2 6 0 1.664262 -1.560692 0.117348 3 6 0 0.629570 -0.650736 0.375539 4 6 0 0.874807 0.735301 0.280037 5 6 0 2.143065 1.196130 -0.086763 6 6 0 3.167396 0.283002 -0.353881 7 1 0 3.729671 -1.799517 -0.455686 8 1 0 1.483901 -2.630773 0.198325 9 6 0 -0.743231 -1.100698 0.701890 10 6 0 -0.277263 1.672556 0.513640 11 1 0 2.332320 2.265478 -0.173372 12 1 0 4.152184 0.642706 -0.647308 13 16 0 -1.897342 -0.272056 -0.474243 14 8 0 -1.357196 1.331241 -0.361309 15 8 0 -3.216443 -0.387184 0.140245 16 1 0 -1.020040 -0.859343 1.747703 17 1 0 -0.882281 -2.193098 0.622299 18 1 0 -0.632661 1.649918 1.561695 19 1 0 -0.058279 2.721852 0.229474 --------------------------------------------------------------------- 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 2.432140 1.398350 0.000000 6 C 1.398972 2.425011 2.800801 2.421237 1.398001 7 H 1.089452 2.156691 3.408997 3.888037 3.409886 8 H 2.157636 1.088191 2.163755 3.421714 3.893708 9 C 3.792403 2.519784 1.481065 2.483324 3.772015 10 C 4.300527 3.792158 2.497820 1.503424 2.538790 11 H 3.410099 3.894919 3.421252 2.161334 1.089415 12 H 2.159673 3.410194 3.889476 3.407307 2.158019 13 S 4.899729 3.833482 2.692733 3.044424 4.316318 14 O 4.923981 4.209703 2.901450 2.397563 3.513610 15 O 6.196998 5.019854 3.862206 4.244744 5.593098 16 H 4.430224 3.217985 2.155821 2.878781 4.194695 17 H 4.060975 2.672039 2.173813 3.432204 4.598081 18 H 4.844650 4.203571 2.879791 2.179823 3.260060 19 H 4.866979 4.617348 3.445115 2.195356 2.696989 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410158 2.482377 0.000000 9 C 4.280454 4.672813 2.748605 0.000000 10 C 3.814332 5.389843 4.660447 2.818422 0.000000 11 H 2.158737 4.307722 4.983096 4.642869 2.762873 12 H 1.088712 2.485899 4.307029 5.368881 4.693442 13 S 5.096484 5.830673 4.177164 1.844427 2.716999 14 O 4.644437 5.973840 4.907400 2.724274 1.431184 15 O 6.437912 7.113249 5.208676 2.634640 3.608425 16 H 4.822471 5.319643 3.436315 1.108422 2.912927 17 H 4.846017 4.752584 2.443385 1.104087 3.914222 18 H 4.469711 5.915941 4.966179 2.883986 1.106905 19 H 4.085740 5.938079 5.570447 3.912061 1.108930 11 12 13 14 15 11 H 0.000000 12 H 2.483930 0.000000 13 S 4.941623 6.120744 0.000000 14 O 3.810597 5.559599 1.695604 0.000000 15 O 6.158226 7.481817 1.459753 2.580957 0.000000 16 H 4.969241 5.894416 2.460002 3.059455 2.762434 17 H 5.553886 5.916040 2.433753 3.689714 2.990320 18 H 3.490055 5.365530 3.072206 2.079532 3.584165 19 H 2.466886 4.776986 3.583413 1.992488 4.432614 16 17 18 19 16 H 0.000000 17 H 1.750547 0.000000 18 H 2.545791 3.964032 0.000000 19 H 4.006864 4.999002 1.803820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383944 0.7066276 0.5803879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2249489589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770895030442E-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 0.000300030 0.000111555 0.000361808 2 6 0.000225602 0.000021291 -0.000237108 3 6 0.000049247 -0.000096572 -0.000477928 4 6 0.000034132 -0.000074192 -0.000219074 5 6 0.000106759 0.000022046 0.000299160 6 6 0.000282204 0.000144883 0.000618446 7 1 0.000028656 0.000018835 0.000054063 8 1 0.000023440 0.000003593 -0.000038928 9 6 0.000029862 -0.000312284 -0.000695373 10 6 -0.000052592 -0.000121777 -0.000377411 11 1 0.000003673 0.000001289 0.000041396 12 1 0.000014856 0.000014781 0.000095768 13 16 -0.001287105 0.000072956 0.000164201 14 8 0.000125188 -0.000252093 -0.000733835 15 8 0.000101628 0.000542296 0.001387539 16 1 0.000020192 -0.000078968 -0.000071884 17 1 0.000014946 0.000002563 -0.000104270 18 1 -0.000016298 -0.000010530 -0.000036922 19 1 -0.000004421 -0.000009671 -0.000029648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387539 RMS 0.000338773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.015001830 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.68331 # 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 2.933806 -1.089227 -0.242360 2 6 0 1.667761 -1.560597 0.113087 3 6 0 0.630243 -0.652425 0.367024 4 6 0 0.874893 0.733927 0.276395 5 6 0 2.145131 1.196860 -0.081203 6 6 0 3.172463 0.285610 -0.342746 7 1 0 3.737589 -1.796134 -0.445084 8 1 0 1.487965 -2.631080 0.190005 9 6 0 -0.742304 -1.106217 0.689313 10 6 0 -0.278339 1.670443 0.506813 11 1 0 2.333702 2.266609 -0.164296 12 1 0 4.159040 0.647031 -0.627896 13 16 0 -1.905377 -0.271591 -0.473571 14 8 0 -1.355214 1.327899 -0.371482 15 8 0 -3.216397 -0.379850 0.159742 16 1 0 -1.017019 -0.875120 1.738227 17 1 0 -0.879402 -2.198239 0.600073 18 1 0 -0.636538 1.647751 1.553891 19 1 0 -0.059211 2.719799 0.223015 --------------------------------------------------------------------- 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 2.801173 2.421395 1.397924 7 H 1.089441 2.156670 3.409280 3.888029 3.409742 8 H 2.157476 1.088198 2.163815 3.421489 3.893397 9 C 3.792372 2.519307 1.481109 2.484343 3.772949 10 C 4.300571 3.792353 2.498155 1.503362 2.538356 11 H 3.409964 3.894603 3.421233 2.161353 1.089416 12 H 2.159729 3.410154 3.889841 3.407480 2.158012 13 S 4.913215 3.843569 2.698334 3.050150 4.326305 14 O 4.924923 4.209109 2.899848 2.397066 3.514805 15 O 6.204023 5.025071 3.861852 4.241787 5.593752 16 H 4.424656 3.212319 2.154823 2.881895 4.195548 17 H 4.059576 2.670539 2.173219 3.432188 4.597677 18 H 4.844061 4.204665 2.881701 2.179793 3.257994 19 H 4.866559 4.616958 3.444994 2.195241 2.696482 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410049 2.482193 0.000000 9 C 4.281090 4.672503 2.747474 0.000000 10 C 3.814125 5.389892 4.660825 2.821066 0.000000 11 H 2.158639 4.307624 4.982786 4.643966 2.761985 12 H 1.088701 2.485980 4.306926 5.369553 4.693109 13 S 5.109995 5.845350 4.185964 1.844353 2.716598 14 O 4.646188 5.975086 4.906368 2.725044 1.431223 15 O 6.443048 7.122472 5.215359 2.632335 3.599493 16 H 4.819700 5.312383 3.428604 1.108645 2.922657 17 H 4.845207 4.750858 2.441298 1.104206 3.916207 18 H 4.467791 5.915170 4.968107 2.888429 1.106885 19 H 4.085227 5.937651 5.570165 3.914390 1.108921 11 12 13 14 15 11 H 0.000000 12 H 2.483912 0.000000 13 S 4.950546 6.135539 0.000000 14 O 3.812114 5.562044 1.694541 0.000000 15 O 6.157301 7.488120 1.459993 2.581203 0.000000 16 H 4.971658 5.891270 2.458756 3.068964 2.752121 17 H 5.553663 5.915181 2.432552 3.688355 2.993655 18 H 3.486758 5.362761 3.066664 2.079871 3.565177 19 H 2.466054 4.776406 3.583570 1.992596 4.424890 16 17 18 19 16 H 0.000000 17 H 1.750707 0.000000 18 H 2.558051 3.969936 0.000000 19 H 4.017052 5.000198 1.803836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454537 0.7050923 0.5791262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903765233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772621126536E-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=6.12D-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 0.000264797 0.000108531 0.000320202 2 6 0.000203650 0.000022268 -0.000237288 3 6 0.000042291 -0.000086892 -0.000442028 4 6 0.000029738 -0.000067167 -0.000189032 5 6 0.000093141 0.000023754 0.000307155 6 6 0.000252928 0.000137138 0.000586844 7 1 0.000025529 0.000017410 0.000046989 8 1 0.000021481 0.000004251 -0.000039105 9 6 0.000024633 -0.000294873 -0.000649034 10 6 -0.000058482 -0.000114730 -0.000362550 11 1 0.000002760 0.000000841 0.000042612 12 1 0.000011855 0.000013428 0.000090722 13 16 -0.001200884 0.000050098 0.000173060 14 8 0.000137176 -0.000259466 -0.000729952 15 8 0.000138993 0.000534590 0.001313542 16 1 0.000018935 -0.000074601 -0.000069013 17 1 0.000014147 0.000004167 -0.000097710 18 1 -0.000017831 -0.000009476 -0.000036786 19 1 -0.000004858 -0.000009271 -0.000028628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313542 RMS 0.000321151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015811580 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.95257 # 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 2.939139 -1.087102 -0.236577 2 6 0 1.671057 -1.560460 0.108608 3 6 0 0.630850 -0.654064 0.358699 4 6 0 0.874911 0.732600 0.273076 5 6 0 2.147079 1.197631 -0.075238 6 6 0 3.177257 0.288243 -0.331599 7 1 0 3.745016 -1.792738 -0.435326 8 1 0 1.491806 -2.631339 0.181241 9 6 0 -0.741420 -1.111717 0.676911 10 6 0 -0.279565 1.668358 0.499903 11 1 0 2.335010 2.267782 -0.154538 12 1 0 4.165544 0.651366 -0.608502 13 16 0 -1.913234 -0.271260 -0.472818 14 8 0 -1.353001 1.324305 -0.382104 15 8 0 -3.215872 -0.372233 0.179273 16 1 0 -1.014089 -0.890870 1.728796 17 1 0 -0.876539 -2.203269 0.578031 18 1 0 -0.640941 1.645729 1.545864 19 1 0 -0.060276 2.717748 0.216407 --------------------------------------------------------------------- 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 2.432904 1.410579 0.000000 5 C 2.423508 2.804900 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801543 2.421546 1.397846 7 H 1.089431 2.156646 3.409558 3.888016 3.409599 8 H 2.157316 1.088204 2.163875 3.421269 3.893093 9 C 3.792306 2.518806 1.481158 2.485380 3.773890 10 C 4.300584 3.792533 2.498487 1.503300 2.537908 11 H 3.409831 3.894293 3.421222 2.161372 1.089417 12 H 2.159784 3.410115 3.890204 3.407645 2.158003 13 S 4.926148 3.853211 2.703761 3.055789 4.336111 14 O 4.925295 4.208039 2.897998 2.396449 3.515789 15 O 6.210324 5.029806 3.861203 4.238391 5.593790 16 H 4.419187 3.206769 2.153849 2.884977 4.196351 17 H 4.058179 2.669046 2.172640 3.432186 4.597298 18 H 4.843804 4.206030 2.883724 2.179817 3.256044 19 H 4.866063 4.616514 3.444854 2.195131 2.695966 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482008 0.000000 9 C 4.281707 4.672148 2.746314 0.000000 10 C 3.813887 5.389907 4.661191 2.823732 0.000000 11 H 2.158542 4.307526 4.982482 4.645078 2.761088 12 H 1.088689 2.486056 4.306822 5.370200 4.692742 13 S 5.123093 5.859360 4.194290 1.844287 2.716096 14 O 4.647495 5.975664 4.904835 2.725756 1.431284 15 O 6.447427 7.130885 5.221666 2.630094 3.590085 16 H 4.816940 5.305268 3.421062 1.108866 2.932466 17 H 4.844411 4.749126 2.439210 1.104319 3.918161 18 H 4.466125 5.914794 4.970324 2.892869 1.106860 19 H 4.084657 5.937128 5.569823 3.916737 1.108908 11 12 13 14 15 11 H 0.000000 12 H 2.483896 0.000000 13 S 4.959396 6.149894 0.000000 14 O 3.813576 5.564031 1.693492 0.000000 15 O 6.155761 7.493573 1.460234 2.581409 0.000000 16 H 4.973982 5.888128 2.457537 3.078598 2.741871 17 H 5.553468 5.914338 2.431395 3.686822 2.997362 18 H 3.483475 5.360256 3.060826 2.080242 3.545422 19 H 2.465252 4.775769 3.583665 1.992746 4.416689 16 17 18 19 16 H 0.000000 17 H 1.750877 0.000000 18 H 2.570417 3.975802 0.000000 19 H 4.027307 5.001347 1.803843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522064 0.7036622 0.5779694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612526171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774256691470E-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 0.000234295 0.000105172 0.000284774 2 6 0.000184780 0.000022944 -0.000234784 3 6 0.000036220 -0.000078590 -0.000409572 4 6 0.000025352 -0.000061224 -0.000164405 5 6 0.000080139 0.000024284 0.000309802 6 6 0.000226456 0.000129214 0.000556304 7 1 0.000022788 0.000016183 0.000041051 8 1 0.000019829 0.000004859 -0.000038809 9 6 0.000020013 -0.000278869 -0.000606315 10 6 -0.000062658 -0.000108004 -0.000348184 11 1 0.000001812 0.000000304 0.000043076 12 1 0.000009118 0.000012110 0.000085906 13 16 -0.001119658 0.000031881 0.000180692 14 8 0.000142678 -0.000263120 -0.000716333 15 8 0.000171445 0.000525037 0.001239093 16 1 0.000017856 -0.000070556 -0.000066423 17 1 0.000013383 0.000005703 -0.000091641 18 1 -0.000018681 -0.000008418 -0.000036463 19 1 -0.000005167 -0.000008908 -0.000027768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239093 RMS 0.000304118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016703917 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.22183 # 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 2.944174 -1.084956 -0.231133 2 6 0 1.674180 -1.560286 0.103946 3 6 0 0.631394 -0.655662 0.350537 4 6 0 0.874854 0.731307 0.270023 5 6 0 2.148899 1.198429 -0.068935 6 6 0 3.181794 0.290891 -0.320440 7 1 0 3.752019 -1.789330 -0.426282 8 1 0 1.495468 -2.631555 0.172107 9 6 0 -0.740574 -1.117211 0.664656 10 6 0 -0.280925 1.666304 0.492905 11 1 0 2.336217 2.268979 -0.144211 12 1 0 4.171716 0.655701 -0.589120 13 16 0 -1.920918 -0.271043 -0.471986 14 8 0 -1.350624 1.320489 -0.393069 15 8 0 -3.214879 -0.364346 0.198797 16 1 0 -1.011231 -0.906625 1.719392 17 1 0 -0.873690 -2.208199 0.556123 18 1 0 -0.645761 1.643873 1.537639 19 1 0 -0.061457 2.715695 0.209619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423136 1.402340 0.000000 4 C 2.798581 2.432674 1.410474 0.000000 5 C 2.423348 2.804595 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801912 2.421690 1.397767 7 H 1.089422 2.156622 3.409832 3.887998 3.409456 8 H 2.157157 1.088210 2.163935 3.421051 3.892795 9 C 3.792210 2.518284 1.481214 2.486436 3.774838 10 C 4.300573 3.792705 2.498824 1.503237 2.537443 11 H 3.409699 3.893988 3.421216 2.161390 1.089418 12 H 2.159837 3.410077 3.890566 3.407805 2.157993 13 S 4.938581 3.862457 2.709016 3.061311 4.345712 14 O 4.925209 4.206582 2.895948 2.395742 3.516622 15 O 6.215951 5.034100 3.860272 4.234554 5.593216 16 H 4.413795 3.201309 2.152897 2.888046 4.197117 17 H 4.056789 2.667564 2.172076 3.432194 4.596940 18 H 4.843831 4.207641 2.885861 2.179885 3.254171 19 H 4.865494 4.616018 3.444698 2.195023 2.695434 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409837 2.481822 0.000000 9 C 4.282306 4.671754 2.745128 0.000000 10 C 3.813623 5.389894 4.661553 2.826434 0.000000 11 H 2.158446 4.307427 4.982183 4.646202 2.760176 12 H 1.088678 2.486129 4.306718 5.370825 4.692346 13 S 5.135796 5.872776 4.202209 1.844225 2.715493 14 O 4.648459 5.975705 4.902888 2.726412 1.431361 15 O 6.451075 7.138555 5.227649 2.627929 3.580241 16 H 4.814190 5.298268 3.413651 1.109085 2.942377 17 H 4.843631 4.747395 2.437131 1.104425 3.920095 18 H 4.464661 5.914756 4.972808 2.897356 1.106832 19 H 4.084033 5.936516 5.569426 3.919110 1.108891 11 12 13 14 15 11 H 0.000000 12 H 2.483881 0.000000 13 S 4.968133 6.163827 0.000000 14 O 3.815018 5.565664 1.692464 0.000000 15 O 6.153594 7.498206 1.460476 2.581553 0.000000 16 H 4.976232 5.884984 2.456345 3.088319 2.731728 17 H 5.553296 5.913512 2.430281 3.685115 3.001440 18 H 3.480168 5.357954 3.054753 2.080634 3.525026 19 H 2.464467 4.775072 3.583683 1.992934 4.408042 16 17 18 19 16 H 0.000000 17 H 1.751060 0.000000 18 H 2.582952 3.981681 0.000000 19 H 4.037658 5.002451 1.803843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586597 0.7023289 0.5769089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1370166951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775804645363E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000207750 0.000101421 0.000254780 2 6 0.000168496 0.000023369 -0.000229818 3 6 0.000030943 -0.000071417 -0.000380055 4 6 0.000021178 -0.000056125 -0.000144433 5 6 0.000067842 0.000023803 0.000307742 6 6 0.000202464 0.000121105 0.000526576 7 1 0.000020358 0.000015102 0.000036110 8 1 0.000018429 0.000005406 -0.000038082 9 6 0.000015885 -0.000263944 -0.000566838 10 6 -0.000065183 -0.000101471 -0.000334044 11 1 0.000000862 -0.000000286 0.000042873 12 1 0.000006604 0.000010817 0.000081268 13 16 -0.001043037 0.000017985 0.000187110 14 8 0.000142743 -0.000263192 -0.000694559 15 8 0.000199386 0.000512898 0.001164441 16 1 0.000016929 -0.000066787 -0.000064142 17 1 0.000012647 0.000007243 -0.000086005 18 1 -0.000018951 -0.000007363 -0.000035911 19 1 -0.000005345 -0.000008561 -0.000027014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164441 RMS 0.000287478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017706097 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.49110 # 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 2.948951 -1.082794 -0.225966 2 6 0 1.677159 -1.560080 0.099137 3 6 0 0.631880 -0.657228 0.342508 4 6 0 0.874719 0.730039 0.267176 5 6 0 2.150586 1.199241 -0.062355 6 6 0 3.186093 0.293542 -0.309268 7 1 0 3.758662 -1.785914 -0.417823 8 1 0 1.498988 -2.631730 0.162675 9 6 0 -0.739763 -1.122709 0.652514 10 6 0 -0.282398 1.664282 0.485814 11 1 0 2.337305 2.270184 -0.133417 12 1 0 4.177578 0.660026 -0.569740 13 16 0 -1.928436 -0.270919 -0.471074 14 8 0 -1.348149 1.316484 -0.404278 15 8 0 -3.213429 -0.356213 0.218286 16 1 0 -1.008430 -0.922421 1.709989 17 1 0 -0.870854 -2.213037 0.534286 18 1 0 -0.650901 1.642199 1.529235 19 1 0 -0.062735 2.713637 0.202621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423445 1.402491 0.000000 4 C 2.798569 2.432445 1.410373 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 1.089413 2.156596 3.410103 3.887977 3.409313 8 H 2.156997 1.088216 2.163995 3.420836 3.892500 9 C 3.792088 2.517744 1.481277 2.487511 3.775792 10 C 4.300544 3.792875 2.499170 1.503175 2.536960 11 H 3.409566 3.893687 3.421216 2.161407 1.089419 12 H 2.159890 3.410038 3.890928 3.407962 2.157982 13 S 4.950568 3.871356 2.714106 3.066694 4.355094 14 O 4.924774 4.204823 2.893742 2.394977 3.517358 15 O 6.220949 5.037990 3.859073 4.230283 5.592035 16 H 4.408458 3.195910 2.151964 2.891122 4.197861 17 H 4.055409 2.666098 2.171527 3.432210 4.596599 18 H 4.844094 4.209470 2.888115 2.179988 3.252338 19 H 4.864856 4.615474 3.444530 2.194915 2.694884 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409732 2.481634 0.000000 9 C 4.282890 4.671327 2.743920 0.000000 10 C 3.813334 5.389859 4.661918 2.829185 0.000000 11 H 2.158351 4.307328 4.981888 4.647339 2.759241 12 H 1.088667 2.486200 4.306614 5.371432 4.691920 13 S 5.148127 5.885672 4.209787 1.844163 2.714789 14 O 4.649171 5.975331 4.900614 2.727014 1.431451 15 O 6.454021 7.145540 5.233350 2.625851 3.570002 16 H 4.811444 5.291349 3.406327 1.109302 2.952416 17 H 4.842865 4.745668 2.435067 1.104526 3.922019 18 H 4.463350 5.915001 4.975538 2.901939 1.106801 19 H 4.083354 5.935822 5.568979 3.921520 1.108871 11 12 13 14 15 11 H 0.000000 12 H 2.483867 0.000000 13 S 4.976722 6.177362 0.000000 14 O 3.816475 5.567043 1.691462 0.000000 15 O 6.150797 7.502047 1.460719 2.581622 0.000000 16 H 4.978435 5.881835 2.455179 3.098101 2.721726 17 H 5.553142 5.912700 2.429208 3.683237 3.005879 18 H 3.476802 5.355797 3.048501 2.081038 3.504110 19 H 2.463689 4.774318 3.583612 1.993151 4.398988 16 17 18 19 16 H 0.000000 17 H 1.751255 0.000000 18 H 2.595722 3.987624 0.000000 19 H 4.048137 5.003516 1.803836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648207 0.7010844 0.5759361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171116895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777266812455E-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=6.64D-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 0.000184479 0.000097238 0.000229474 2 6 0.000154368 0.000023583 -0.000222657 3 6 0.000026363 -0.000065151 -0.000352993 4 6 0.000017370 -0.000051673 -0.000128382 5 6 0.000056313 0.000022483 0.000301602 6 6 0.000180653 0.000112854 0.000497433 7 1 0.000018178 0.000014126 0.000032019 8 1 0.000017229 0.000005884 -0.000036972 9 6 0.000012155 -0.000249813 -0.000530157 10 6 -0.000066173 -0.000095044 -0.000319893 11 1 -0.000000065 -0.000000900 0.000042088 12 1 0.000004277 0.000009543 0.000076767 13 16 -0.000970579 0.000007938 0.000192362 14 8 0.000138374 -0.000259918 -0.000666124 15 8 0.000223127 0.000497797 0.001089761 16 1 0.000016130 -0.000063248 -0.000062171 17 1 0.000011936 0.000008842 -0.000080734 18 1 -0.000018739 -0.000006325 -0.000035111 19 1 -0.000005398 -0.000008216 -0.000026310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089761 RMS 0.000271090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018848124 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.76037 # 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 2.953503 -1.080623 -0.221015 2 6 0 1.680017 -1.559848 0.094215 3 6 0 0.632313 -0.658770 0.334585 4 6 0 0.874502 0.728785 0.264483 5 6 0 2.152136 1.200054 -0.055557 6 6 0 3.190172 0.296189 -0.298079 7 1 0 3.765002 -1.782493 -0.409826 8 1 0 1.502402 -2.631866 0.153009 9 6 0 -0.738983 -1.128222 0.640445 10 6 0 -0.283967 1.662295 0.478625 11 1 0 2.338257 2.271383 -0.122251 12 1 0 4.183150 0.664329 -0.550348 13 16 0 -1.935800 -0.270867 -0.470086 14 8 0 -1.345632 1.312322 -0.415649 15 8 0 -3.211534 -0.347859 0.237722 16 1 0 -1.005670 -0.938300 1.700557 17 1 0 -0.868030 -2.217788 0.512454 18 1 0 -0.656268 1.640720 1.520675 19 1 0 -0.064090 2.711571 0.195388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423752 1.402641 0.000000 4 C 2.798555 2.432218 1.410276 0.000000 5 C 2.423025 2.803994 2.432550 1.398880 0.000000 6 C 1.399129 2.424734 2.802650 2.421970 1.397608 7 H 1.089404 2.156569 3.410372 3.887955 3.409168 8 H 2.156837 1.088222 2.164055 3.420623 3.892206 9 C 3.791943 2.517187 1.481347 2.488606 3.776752 10 C 4.300500 3.793047 2.499532 1.503113 2.536456 11 H 3.409432 3.893388 3.421219 2.161423 1.089420 12 H 2.159942 3.410000 3.891290 3.408115 2.157971 13 S 4.962160 3.879953 2.719039 3.071921 4.364248 14 O 4.924087 4.202841 2.891422 2.394179 3.518046 15 O 6.225356 5.041505 3.857617 4.225585 5.590259 16 H 4.403152 3.190544 2.151048 2.894224 4.198599 17 H 4.054040 2.664648 2.170992 3.432230 4.596268 18 H 4.844547 4.211490 2.890486 2.180115 3.250512 19 H 4.864154 4.614885 3.444351 2.194806 2.694312 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409627 2.481446 0.000000 9 C 4.283460 4.670869 2.742690 0.000000 10 C 3.813024 5.389810 4.662292 2.831998 0.000000 11 H 2.158255 4.307228 4.981594 4.648487 2.758278 12 H 1.088656 2.486269 4.306510 5.372022 4.691466 13 S 5.160109 5.898117 4.217085 1.844101 2.713986 14 O 4.649716 5.974654 4.898091 2.727566 1.431551 15 O 6.456292 7.151891 5.238803 2.623863 3.559410 16 H 4.808700 5.284476 3.399044 1.109518 2.962612 17 H 4.842112 4.743950 2.433025 1.104622 3.923942 18 H 4.462144 5.915475 4.978490 2.906663 1.106771 19 H 4.082622 5.935052 5.568485 3.923974 1.108850 11 12 13 14 15 11 H 0.000000 12 H 2.483852 0.000000 13 S 4.985137 6.190524 0.000000 14 O 3.817973 5.568255 1.690488 0.000000 15 O 6.147372 7.505126 1.460964 2.581605 0.000000 16 H 4.980617 5.878677 2.454038 3.107926 2.711889 17 H 5.552998 5.911900 2.428172 3.681190 3.010668 18 H 3.473344 5.353731 3.042120 2.081446 3.482786 19 H 2.462911 4.773507 3.583447 1.993392 4.389568 16 17 18 19 16 H 0.000000 17 H 1.751463 0.000000 18 H 2.608790 3.993675 0.000000 19 H 4.058777 5.004542 1.803824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706951 0.6999211 0.5750427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1010022011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778644239293E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-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 0.000163906 0.000092627 0.000208114 2 6 0.000142003 0.000023617 -0.000213583 3 6 0.000022396 -0.000059610 -0.000327942 4 6 0.000014042 -0.000047699 -0.000115552 5 6 0.000045584 0.000020501 0.000291988 6 6 0.000160756 0.000104500 0.000468688 7 1 0.000016198 0.000013219 0.000028648 8 1 0.000016189 0.000006292 -0.000035530 9 6 0.000008735 -0.000236236 -0.000495816 10 6 -0.000065794 -0.000088671 -0.000305533 11 1 -0.000000949 -0.000001515 0.000040801 12 1 0.000002110 0.000008287 0.000072363 13 16 -0.000901845 0.000001191 0.000196520 14 8 0.000130519 -0.000253604 -0.000632414 15 8 0.000242938 0.000479628 0.001015180 16 1 0.000015440 -0.000059887 -0.000060505 17 1 0.000011244 0.000010542 -0.000075754 18 1 -0.000018136 -0.000005316 -0.000034062 19 1 -0.000005337 -0.000007865 -0.000025611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015180 RMS 0.000254861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020164572 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.02965 # 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 2.957864 -1.078447 -0.216221 2 6 0 1.682776 -1.559593 0.089211 3 6 0 0.632697 -0.660296 0.326740 4 6 0 0.874202 0.727538 0.261893 5 6 0 2.153546 1.200858 -0.048592 6 6 0 3.194045 0.298821 -0.286868 7 1 0 3.771088 -1.779070 -0.402173 8 1 0 1.505740 -2.631967 0.143173 9 6 0 -0.738230 -1.133760 0.628412 10 6 0 -0.285612 1.660346 0.471332 11 1 0 2.339062 2.272563 -0.110801 12 1 0 4.188452 0.668602 -0.530932 13 16 0 -1.943021 -0.270867 -0.469020 14 8 0 -1.343122 1.308036 -0.427108 15 8 0 -3.209201 -0.339315 0.257090 16 1 0 -1.002937 -0.954302 1.691065 17 1 0 -0.865216 -2.222457 0.490556 18 1 0 -0.661782 1.639448 1.511975 19 1 0 -0.065502 2.709498 0.187900 --------------------------------------------------------------------- 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 2.803020 2.422108 1.397527 7 H 1.089396 2.156542 3.410640 3.887932 3.409022 8 H 2.156677 1.088228 2.164114 3.420411 3.891912 9 C 3.791778 2.516614 1.481424 2.489721 3.777717 10 C 4.300448 3.793227 2.499915 1.503052 2.535930 11 H 3.409296 3.893088 3.421225 2.161438 1.089421 12 H 2.159993 3.409962 3.891652 3.408268 2.157959 13 S 4.973407 3.888296 2.723823 3.076978 4.373168 14 O 4.923237 4.200707 2.889027 2.393371 3.518729 15 O 6.229208 5.044671 3.855913 4.220472 5.587901 16 H 4.397852 3.185179 2.150145 2.897374 4.199346 17 H 4.052683 2.663218 2.170468 3.432250 4.595943 18 H 4.845148 4.213677 2.892971 2.180260 3.248662 19 H 4.863393 4.614256 3.444164 2.194694 2.693715 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409521 2.481258 0.000000 9 C 4.284019 4.670384 2.741438 0.000000 10 C 3.812693 5.389750 4.662680 2.834884 0.000000 11 H 2.158159 4.307125 4.981300 4.649646 2.757282 12 H 1.088646 2.486337 4.306404 5.372596 4.690984 13 S 5.171767 5.910177 4.224160 1.844034 2.713089 14 O 4.650168 5.973775 4.895392 2.728073 1.431658 15 O 6.457915 7.157650 5.244035 2.621969 3.548509 16 H 4.805954 5.277613 3.391753 1.109732 2.972993 17 H 4.841367 4.742243 2.431009 1.104713 3.925872 18 H 4.461000 5.916128 4.981643 2.911566 1.106742 19 H 4.081839 5.934210 5.567949 3.926480 1.108829 11 12 13 14 15 11 H 0.000000 12 H 2.483836 0.000000 13 S 4.993355 6.203337 0.000000 14 O 3.819535 5.569377 1.689547 0.000000 15 O 6.143328 7.507472 1.461209 2.581500 0.000000 16 H 4.982804 5.875509 2.452919 3.117780 2.702239 17 H 5.552858 5.911110 2.427170 3.678978 3.015791 18 H 3.469770 5.351708 3.035658 2.081850 3.461154 19 H 2.462126 4.772641 3.583182 1.993651 4.379828 16 17 18 19 16 H 0.000000 17 H 1.751687 0.000000 18 H 2.622213 3.999875 0.000000 19 H 4.069609 5.005529 1.803810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762870 0.6988320 0.5742211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881882119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779937470055E-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=6.96D-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 0.000145500 0.000087589 0.000190020 2 6 0.000131101 0.000023495 -0.000202884 3 6 0.000018952 -0.000054613 -0.000304490 4 6 0.000011234 -0.000044079 -0.000105292 5 6 0.000035701 0.000018017 0.000279468 6 6 0.000142537 0.000096117 0.000440171 7 1 0.000014379 0.000012356 0.000025859 8 1 0.000015270 0.000006626 -0.000033810 9 6 0.000005574 -0.000223018 -0.000463359 10 6 -0.000064212 -0.000082330 -0.000290803 11 1 -0.000001775 -0.000002111 0.000039104 12 1 0.000000080 0.000007050 0.000068024 13 16 -0.000836396 -0.000002816 0.000199612 14 8 0.000120049 -0.000244607 -0.000594694 15 8 0.000259003 0.000458465 0.000940847 16 1 0.000014840 -0.000056655 -0.000059127 17 1 0.000010570 0.000012369 -0.000070993 18 1 -0.000017228 -0.000004349 -0.000032776 19 1 -0.000005177 -0.000007507 -0.000024875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940847 RMS 0.000238738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021691926 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.29893 # 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 2.962062 -1.076274 -0.211532 2 6 0 1.685456 -1.559320 0.084155 3 6 0 0.633037 -0.661809 0.318947 4 6 0 0.873819 0.726293 0.259362 5 6 0 2.154818 1.201643 -0.041506 6 6 0 3.197728 0.301431 -0.275630 7 1 0 3.776963 -1.775651 -0.394758 8 1 0 1.509026 -2.632036 0.133222 9 6 0 -0.737502 -1.139331 0.616376 10 6 0 -0.287318 1.658437 0.463933 11 1 0 2.339712 2.273712 -0.099145 12 1 0 4.193499 0.672834 -0.511480 13 16 0 -1.950110 -0.270901 -0.467878 14 8 0 -1.340664 1.303654 -0.438593 15 8 0 -3.206440 -0.330613 0.276383 16 1 0 -1.000220 -0.970468 1.681479 17 1 0 -0.862411 -2.227045 0.468522 18 1 0 -0.667371 1.638392 1.503153 19 1 0 -0.066953 2.707416 0.180143 --------------------------------------------------------------------- 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 2.422696 2.803393 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803390 2.422246 1.397447 7 H 1.089388 2.156515 3.410908 3.887910 3.408874 8 H 2.156517 1.088234 2.164173 3.420200 3.891616 9 C 3.791593 2.516024 1.481509 2.490857 3.778688 10 C 4.300391 3.793420 2.500323 1.502991 2.535381 11 H 3.409158 3.892787 3.421232 2.161453 1.089422 12 H 2.160043 3.409923 3.892014 3.408421 2.157947 13 S 4.984353 3.896423 2.728471 3.081858 4.381850 14 O 4.922302 4.198487 2.886591 2.392576 3.519442 15 O 6.232534 5.047506 3.853970 4.214955 5.584975 16 H 4.392535 3.179787 2.149254 2.900592 4.200120 17 H 4.051338 2.661808 2.169954 3.432265 4.595617 18 H 4.845858 4.216007 2.895571 2.180415 3.246763 19 H 4.862576 4.613588 3.443970 2.194579 2.693092 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409414 2.481068 0.000000 9 C 4.284566 4.669871 2.740163 0.000000 10 C 3.812343 5.389684 4.663087 2.837854 0.000000 11 H 2.158062 4.307020 4.981004 4.650816 2.756249 12 H 1.088635 2.486405 4.306298 5.373153 4.690476 13 S 5.183123 5.921908 4.231064 1.843963 2.712102 14 O 4.650592 5.972784 4.892582 2.728542 1.431768 15 O 6.458913 7.162855 5.249063 2.620167 3.537339 16 H 4.803204 5.270727 3.384408 1.109946 2.983587 17 H 4.840628 4.740549 2.429024 1.104800 3.927814 18 H 4.459879 5.916913 4.984974 2.916683 1.106716 19 H 4.081009 5.933304 5.567374 3.929046 1.108808 11 12 13 14 15 11 H 0.000000 12 H 2.483819 0.000000 13 S 5.001360 6.215825 0.000000 14 O 3.821178 5.570476 1.688640 0.000000 15 O 6.138675 7.509110 1.461456 2.581306 0.000000 16 H 4.985025 5.872328 2.451820 3.127657 2.692789 17 H 5.552716 5.910324 2.426197 3.676604 3.021232 18 H 3.466056 5.349683 3.029155 2.082246 3.439304 19 H 2.461329 4.771721 3.582818 1.993921 4.369812 16 17 18 19 16 H 0.000000 17 H 1.751925 0.000000 18 H 2.636046 4.006258 0.000000 19 H 4.080665 5.006478 1.803793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815989 0.6978109 0.5734642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782123702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781146768719E-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 0.000128868 0.000082179 0.000174524 2 6 0.000121337 0.000023246 -0.000190858 3 6 0.000015963 -0.000050051 -0.000282284 4 6 0.000009010 -0.000040688 -0.000097020 5 6 0.000026640 0.000015183 0.000264606 6 6 0.000125798 0.000087749 0.000411755 7 1 0.000012684 0.000011517 0.000023549 8 1 0.000014443 0.000006889 -0.000031852 9 6 0.000002629 -0.000210013 -0.000432346 10 6 -0.000061624 -0.000076017 -0.000275589 11 1 -0.000002529 -0.000002673 0.000037063 12 1 -0.000001824 0.000005836 0.000063727 13 16 -0.000773834 -0.000004614 0.000201636 14 8 0.000107768 -0.000233318 -0.000554081 15 8 0.000271478 0.000434517 0.000866919 16 1 0.000014310 -0.000053508 -0.000058017 17 1 0.000009912 0.000014342 -0.000066382 18 1 -0.000016094 -0.000003435 -0.000031277 19 1 -0.000004935 -0.000007140 -0.000024072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866919 RMS 0.000222701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023476712 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.56821 # 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 2.966118 -1.074108 -0.206900 2 6 0 1.688073 -1.559033 0.079073 3 6 0 0.633335 -0.663315 0.311186 4 6 0 0.873353 0.725043 0.256852 5 6 0 2.155951 1.202402 -0.034341 6 6 0 3.201232 0.304011 -0.264362 7 1 0 3.782664 -1.772241 -0.387482 8 1 0 1.512282 -2.632074 0.123210 9 6 0 -0.736796 -1.144941 0.604301 10 6 0 -0.289069 1.656572 0.456425 11 1 0 2.340202 2.274822 -0.087355 12 1 0 4.198307 0.677018 -0.491982 13 16 0 -1.957079 -0.270950 -0.466660 14 8 0 -1.338293 1.299207 -0.450052 15 8 0 -3.203256 -0.321785 0.295597 16 1 0 -0.997510 -0.986835 1.671765 17 1 0 -0.859614 -2.231548 0.446285 18 1 0 -0.672974 1.637558 1.494223 19 1 0 -0.068424 2.705328 0.172107 --------------------------------------------------------------------- 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 2.803087 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803760 2.422386 1.397366 7 H 1.089380 2.156488 3.411176 3.887890 3.408725 8 H 2.156356 1.088241 2.164231 3.419990 3.891316 9 C 3.791389 2.515418 1.481600 2.492015 3.779665 10 C 4.300332 3.793627 2.500760 1.502931 2.534806 11 H 3.409017 3.892483 3.421239 2.161467 1.089424 12 H 2.160094 3.409883 3.892377 3.408575 2.157935 13 S 4.995038 3.904371 2.732991 3.086554 4.390294 14 O 4.921351 4.196237 2.884146 2.391810 3.520217 15 O 6.235356 5.050027 3.851795 4.209049 5.581496 16 H 4.387180 3.174341 2.148371 2.903900 4.200938 17 H 4.050005 2.660419 2.169448 3.432272 4.595286 18 H 4.846642 4.218458 2.898282 2.180573 3.244794 19 H 4.861710 4.612885 3.443771 2.194459 2.692443 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409305 2.480878 0.000000 9 C 4.285102 4.669331 2.738862 0.000000 10 C 3.811976 5.389615 4.663517 2.840916 0.000000 11 H 2.157963 4.306913 4.980705 4.651997 2.755176 12 H 1.088625 2.486473 4.306192 5.373696 4.689941 13 S 5.194197 5.933363 4.237843 1.843884 2.711030 14 O 4.651042 5.971760 4.889722 2.728978 1.431880 15 O 6.459307 7.167531 5.253899 2.618456 3.525939 16 H 4.800449 5.263785 3.376965 1.110158 2.994419 17 H 4.839892 4.738869 2.427074 1.104884 3.929772 18 H 4.458749 5.917791 4.988465 2.922043 1.106694 19 H 4.080132 5.932338 5.566766 3.931676 1.108787 11 12 13 14 15 11 H 0.000000 12 H 2.483799 0.000000 13 S 5.009137 6.228006 0.000000 14 O 3.822917 5.571608 1.687770 0.000000 15 O 6.133428 7.510062 1.461704 2.581026 0.000000 16 H 4.987307 5.869134 2.450740 3.137552 2.683551 17 H 5.552564 5.909541 2.425251 3.674070 3.026973 18 H 3.462185 5.347619 3.022646 2.082627 3.417317 19 H 2.460515 4.770749 3.582355 1.994197 4.359568 16 17 18 19 16 H 0.000000 17 H 1.752179 0.000000 18 H 2.650336 4.012853 0.000000 19 H 4.091973 5.007384 1.803775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866311 0.6968526 0.5727659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706633575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782272291555E-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 0.000113660 0.000076437 0.000161046 2 6 0.000112479 0.000022890 -0.000177772 3 6 0.000013359 -0.000045817 -0.000261020 4 6 0.000007371 -0.000037444 -0.000090200 5 6 0.000018421 0.000012136 0.000247896 6 6 0.000110367 0.000079472 0.000383366 7 1 0.000011083 0.000010693 0.000021608 8 1 0.000013680 0.000007082 -0.000029717 9 6 -0.000000150 -0.000197098 -0.000402413 10 6 -0.000058218 -0.000069746 -0.000259827 11 1 -0.000003206 -0.000003191 0.000034753 12 1 -0.000003615 0.000004648 0.000059447 13 16 -0.000713841 -0.000004730 0.000202663 14 8 0.000094381 -0.000220145 -0.000511570 15 8 0.000280550 0.000408099 0.000793522 16 1 0.000013837 -0.000050404 -0.000057152 17 1 0.000009267 0.000016471 -0.000061859 18 1 -0.000014799 -0.000002585 -0.000029597 19 1 -0.000004629 -0.000006767 -0.000023175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793522 RMS 0.000206755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025582739 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.83749 # 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 2.970052 -1.071955 -0.202280 2 6 0 1.690640 -1.558736 0.073992 3 6 0 0.633596 -0.664815 0.303437 4 6 0 0.872805 0.723787 0.254330 5 6 0 2.156946 1.203129 -0.027134 6 6 0 3.204569 0.306554 -0.253060 7 1 0 3.788219 -1.768846 -0.380260 8 1 0 1.515525 -2.632086 0.113185 9 6 0 -0.736109 -1.150593 0.592152 10 6 0 -0.290853 1.654755 0.448807 11 1 0 2.340526 2.275886 -0.075493 12 1 0 4.202887 0.681144 -0.472433 13 16 0 -1.963936 -0.271000 -0.465366 14 8 0 -1.336041 1.294722 -0.461443 15 8 0 -3.199657 -0.312863 0.314727 16 1 0 -0.994801 -1.003438 1.661892 17 1 0 -0.856824 -2.235963 0.423782 18 1 0 -0.678538 1.636951 1.485202 19 1 0 -0.069900 2.703234 0.163784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424982 1.403239 0.000000 4 C 2.798504 2.431314 1.409910 0.000000 5 C 2.422358 2.802778 2.432917 1.399289 0.000000 6 C 1.399236 2.424510 2.804130 2.422530 1.397284 7 H 1.089372 2.156461 3.411446 3.887873 3.408575 8 H 2.156195 1.088247 2.164289 3.419779 3.891013 9 C 3.791165 2.514793 1.481698 2.493196 3.780647 10 C 4.300274 3.793854 2.501229 1.502872 2.534207 11 H 3.408873 3.892174 3.421245 2.161481 1.089425 12 H 2.160143 3.409842 3.892738 3.408731 2.157923 13 S 5.005495 3.912173 2.737393 3.091062 4.398496 14 O 4.920443 4.194009 2.881718 2.391088 3.521076 15 O 6.237693 5.052243 3.849393 4.202765 5.577481 16 H 4.381768 3.168813 2.147497 2.907316 4.201816 17 H 4.048685 2.659053 2.168950 3.432266 4.594942 18 H 4.847471 4.221011 2.901102 2.180729 3.242735 19 H 4.860798 4.612152 3.443568 2.194334 2.691766 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409195 2.480687 0.000000 9 C 4.285628 4.668765 2.737532 0.000000 10 C 3.811593 5.389547 4.663973 2.844078 0.000000 11 H 2.157862 4.306803 4.980402 4.653191 2.754060 12 H 1.088614 2.486543 4.306083 5.374224 4.689381 13 S 5.205006 5.944583 4.244537 1.843797 2.709880 14 O 4.651563 5.970769 4.886864 2.729386 1.431990 15 O 6.459115 7.171701 5.258550 2.616834 3.514347 16 H 4.797690 5.256758 3.369380 1.110369 3.005513 17 H 4.839155 4.737204 2.425164 1.104966 3.931748 18 H 4.457582 5.918726 4.992096 2.927671 1.106676 19 H 4.079213 5.931320 5.566126 3.934376 1.108768 11 12 13 14 15 11 H 0.000000 12 H 2.483777 0.000000 13 S 5.016674 6.239898 0.000000 14 O 3.824760 5.572820 1.686936 0.000000 15 O 6.127603 7.510347 1.461952 2.580665 0.000000 16 H 4.989677 5.865928 2.449677 3.147465 2.674535 17 H 5.552396 5.908755 2.424327 3.671377 3.032997 18 H 3.458143 5.345485 3.016163 2.082992 3.395265 19 H 2.459681 4.769730 3.581797 1.994475 4.349138 16 17 18 19 16 H 0.000000 17 H 1.752448 0.000000 18 H 2.665126 4.019685 0.000000 19 H 4.103558 5.008245 1.803758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913819 0.6959526 0.5721208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651788755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783314214708E-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 0.000099620 0.000070449 0.000149071 2 6 0.000104287 0.000022458 -0.000163900 3 6 0.000011081 -0.000041863 -0.000240432 4 6 0.000006309 -0.000034267 -0.000084399 5 6 0.000011033 0.000008993 0.000229837 6 6 0.000096115 0.000071327 0.000354944 7 1 0.000009554 0.000009876 0.000019943 8 1 0.000012960 0.000007210 -0.000027446 9 6 -0.000002784 -0.000184180 -0.000373233 10 6 -0.000054182 -0.000063546 -0.000243496 11 1 -0.000003798 -0.000003655 0.000032237 12 1 -0.000005299 0.000003495 0.000055167 13 16 -0.000656100 -0.000003657 0.000202690 14 8 0.000080507 -0.000205483 -0.000468002 15 8 0.000286328 0.000379597 0.000720832 16 1 0.000013412 -0.000047316 -0.000056508 17 1 0.000008633 0.000018761 -0.000057364 18 1 -0.000013399 -0.000001809 -0.000027770 19 1 -0.000004275 -0.000006390 -0.000022171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720832 RMS 0.000190922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028090789 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.10677 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973879 -1.069820 -0.197636 2 6 0 1.693168 -1.558431 0.068934 3 6 0 0.633823 -0.666312 0.295684 4 6 0 0.872178 0.722521 0.251768 5 6 0 2.157805 1.203817 -0.019918 6 6 0 3.207745 0.309053 -0.241725 7 1 0 3.793650 -1.765472 -0.373015 8 1 0 1.518767 -2.632073 0.103191 9 6 0 -0.735441 -1.156292 0.579899 10 6 0 -0.292657 1.652989 0.441080 11 1 0 2.340683 2.276896 -0.063614 12 1 0 4.207246 0.685205 -0.452831 13 16 0 -1.970690 -0.271037 -0.463996 14 8 0 -1.333935 1.290223 -0.472730 15 8 0 -3.195645 -0.303881 0.333774 16 1 0 -0.992086 -1.020310 1.651827 17 1 0 -0.854040 -2.240283 0.400954 18 1 0 -0.684019 1.636576 1.476101 19 1 0 -0.071365 2.701137 0.155173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425293 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 1.089364 2.156435 3.411718 3.887861 3.408422 8 H 2.156033 1.088254 2.164346 3.419569 3.890703 9 C 3.790922 2.514148 1.481803 2.494402 3.781635 10 C 4.300221 3.794102 2.501731 1.502814 2.533582 11 H 3.408725 3.891860 3.421248 2.161494 1.089428 12 H 2.160193 3.409799 3.893100 3.408890 2.157911 13 S 5.015752 3.919854 2.741687 3.095379 4.406458 14 O 4.919627 4.191846 2.879333 2.390421 3.522038 15 O 6.239558 5.054160 3.846769 4.196118 5.572942 16 H 4.376282 3.163181 2.146629 2.910860 4.202771 17 H 4.047376 2.657711 2.168456 3.432243 4.594580 18 H 4.848319 4.223649 2.904029 2.180880 3.240574 19 H 4.859845 4.611391 3.443362 2.194203 2.691064 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409081 2.480497 0.000000 9 C 4.286143 4.668170 2.736171 0.000000 10 C 3.811194 5.389483 4.664459 2.847347 0.000000 11 H 2.157759 4.306690 4.980095 4.654398 2.752900 12 H 1.088604 2.486614 4.305974 5.374737 4.688796 13 S 5.215564 5.955605 4.251177 1.843701 2.708659 14 O 4.652194 5.969869 4.884055 2.729772 1.432098 15 O 6.458351 7.175378 5.263015 2.615299 3.502598 16 H 4.794927 5.249621 3.361612 1.110580 3.016892 17 H 4.838414 4.735557 2.423299 1.105045 3.933742 18 H 4.456352 5.919686 4.995850 2.933587 1.106663 19 H 4.078254 5.930254 5.565460 3.937149 1.108750 11 12 13 14 15 11 H 0.000000 12 H 2.483752 0.000000 13 S 5.023963 6.251513 0.000000 14 O 3.826711 5.574148 1.686139 0.000000 15 O 6.121214 7.509983 1.462201 2.580229 0.000000 16 H 4.992160 5.862714 2.448629 3.157398 2.665748 17 H 5.552205 5.907965 2.423422 3.668527 3.039289 18 H 3.453919 5.343254 3.009732 2.083336 3.373211 19 H 2.458826 4.768664 3.581148 1.994749 4.338566 16 17 18 19 16 H 0.000000 17 H 1.752733 0.000000 18 H 2.680454 4.026771 0.000000 19 H 4.115443 5.009053 1.803742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958482 0.6951071 0.5715244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614442365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784272824069E-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 0.000086499 0.000064254 0.000138131 2 6 0.000096642 0.000021954 -0.000149512 3 6 0.000009089 -0.000038088 -0.000220349 4 6 0.000005783 -0.000031136 -0.000079222 5 6 0.000004493 0.000005842 0.000210835 6 6 0.000082909 0.000063425 0.000326490 7 1 0.000008082 0.000009064 0.000018477 8 1 0.000012266 0.000007276 -0.000025077 9 6 -0.000005337 -0.000171249 -0.000344511 10 6 -0.000049657 -0.000057439 -0.000226578 11 1 -0.000004299 -0.000004061 0.000029570 12 1 -0.000006872 0.000002382 0.000050893 13 16 -0.000600426 -0.000001773 0.000201809 14 8 0.000066644 -0.000189771 -0.000424134 15 8 0.000288990 0.000349433 0.000648968 16 1 0.000013022 -0.000044199 -0.000056060 17 1 0.000008018 0.000021211 -0.000052852 18 1 -0.000011953 -0.000001112 -0.000025826 19 1 -0.000003894 -0.000006014 -0.000021052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648968 RMS 0.000175244 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031105105 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.37605 # 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 2.977610 -1.067710 -0.192935 2 6 0 1.695665 -1.558121 0.063922 3 6 0 0.634018 -0.667806 0.287917 4 6 0 0.871473 0.721244 0.249143 5 6 0 2.158530 1.204462 -0.012720 6 6 0 3.210768 0.311504 -0.230356 7 1 0 3.798976 -1.762126 -0.365684 8 1 0 1.522019 -2.632038 0.093270 9 6 0 -0.734789 -1.162037 0.567514 10 6 0 -0.294471 1.651277 0.433245 11 1 0 2.340673 2.277848 -0.051770 12 1 0 4.211392 0.689194 -0.433176 13 16 0 -1.977348 -0.271048 -0.462550 14 8 0 -1.331993 1.285732 -0.483884 15 8 0 -3.191227 -0.294869 0.352734 16 1 0 -0.989363 -1.037480 1.641539 17 1 0 -0.851262 -2.244497 0.377749 18 1 0 -0.689381 1.636436 1.466934 19 1 0 -0.072806 2.699040 0.146275 --------------------------------------------------------------------- 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 2.422010 2.802139 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804870 2.422830 1.397120 7 H 1.089357 2.156408 3.411993 3.887854 3.408268 8 H 2.155871 1.088261 2.164404 3.419358 3.890387 9 C 3.790658 2.513483 1.481915 2.495634 3.782630 10 C 4.300175 3.794374 2.502270 1.502758 2.532932 11 H 3.408574 3.891540 3.421248 2.161507 1.089431 12 H 2.160242 3.409753 3.893460 3.409053 2.157898 13 S 5.025831 3.927437 2.745879 3.099506 4.414179 14 O 4.918945 4.189786 2.877010 2.389820 3.523117 15 O 6.240960 5.055782 3.843928 4.189123 5.567895 16 H 4.370707 3.157423 2.145767 2.914548 4.203821 17 H 4.046080 2.656395 2.167966 3.432196 4.594195 18 H 4.849164 4.226355 2.907059 2.181021 3.238298 19 H 4.858858 4.610606 3.443154 2.194065 2.690335 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408965 2.480306 0.000000 9 C 4.286647 4.667547 2.734775 0.000000 10 C 3.810782 5.389426 4.664977 2.850727 0.000000 11 H 2.157654 4.306575 4.979781 4.655619 2.751692 12 H 1.088593 2.486688 4.305863 5.375235 4.688186 13 S 5.225881 5.966458 4.257791 1.843596 2.707371 14 O 4.652964 5.969108 4.881333 2.730140 1.432201 15 O 6.457029 7.178573 5.267293 2.613847 3.490726 16 H 4.792165 5.242351 3.353624 1.110789 3.028575 17 H 4.837666 4.733929 2.421483 1.105122 3.935753 18 H 4.455042 5.920647 4.999711 2.939808 1.106656 19 H 4.077259 5.929148 5.564770 3.939997 1.108735 11 12 13 14 15 11 H 0.000000 12 H 2.483724 0.000000 13 S 5.030996 6.262862 0.000000 14 O 3.828771 5.575621 1.685380 0.000000 15 O 6.114280 7.508982 1.462449 2.579726 0.000000 16 H 4.994781 5.859497 2.447595 3.167355 2.657197 17 H 5.551985 5.907166 2.422534 3.665519 3.045835 18 H 3.449506 5.340904 3.003375 2.083659 3.351211 19 H 2.457947 4.767556 3.580415 1.995016 4.327894 16 17 18 19 16 H 0.000000 17 H 1.753034 0.000000 18 H 2.696350 4.034125 0.000000 19 H 4.127647 5.009803 1.803727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000255 0.6943132 0.5709728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591904854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785148575737E-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 0.000074152 0.000057944 0.000127844 2 6 0.000089381 0.000021405 -0.000134826 3 6 0.000007339 -0.000034493 -0.000200599 4 6 0.000005750 -0.000028001 -0.000074342 5 6 -0.000001221 0.000002770 0.000191258 6 6 0.000070684 0.000055790 0.000298031 7 1 0.000006647 0.000008263 0.000017131 8 1 0.000011583 0.000007291 -0.000022657 9 6 -0.000007778 -0.000158267 -0.000316024 10 6 -0.000044815 -0.000051471 -0.000209155 11 1 -0.000004709 -0.000004406 0.000026825 12 1 -0.000008340 0.000001318 0.000046619 13 16 -0.000546661 0.000000472 0.000199980 14 8 0.000053236 -0.000173322 -0.000380534 15 8 0.000288663 0.000318066 0.000578133 16 1 0.000012665 -0.000041034 -0.000055795 17 1 0.000007414 0.000023822 -0.000048272 18 1 -0.000010493 -0.000000503 -0.000023804 19 1 -0.000003497 -0.000005644 -0.000019813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578133 RMS 0.000159766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034768606 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.64534 # 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 2.981253 -1.065629 -0.188148 2 6 0 1.698136 -1.557809 0.058975 3 6 0 0.634182 -0.669296 0.280126 4 6 0 0.870694 0.719956 0.246438 5 6 0 2.159124 1.205062 -0.005565 6 6 0 3.213642 0.313900 -0.218955 7 1 0 3.804207 -1.758816 -0.358210 8 1 0 1.525288 -2.631984 0.083459 9 6 0 -0.734154 -1.167829 0.554973 10 6 0 -0.296285 1.649625 0.425304 11 1 0 2.340495 2.278740 -0.040003 12 1 0 4.215330 0.693105 -0.413473 13 16 0 -1.983916 -0.271024 -0.461027 14 8 0 -1.330232 1.281272 -0.494885 15 8 0 -3.186406 -0.285858 0.371608 16 1 0 -0.986631 -1.054971 1.631000 17 1 0 -0.848488 -2.248593 0.354119 18 1 0 -0.694592 1.636533 1.457712 19 1 0 -0.074211 2.696946 0.137091 --------------------------------------------------------------------- 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 2.805240 2.422989 1.397037 7 H 1.089349 2.156382 3.412270 3.887854 3.408113 8 H 2.155707 1.088268 2.164461 3.419146 3.890064 9 C 3.790373 2.512794 1.482033 2.496892 3.783633 10 C 4.300137 3.794673 2.502846 1.502703 2.532255 11 H 3.408420 3.891213 3.421243 2.161520 1.089434 12 H 2.160292 3.409704 3.893820 3.409221 2.157886 13 S 5.035749 3.934937 2.749976 3.103442 4.421658 14 O 4.918428 4.187859 2.874766 2.389291 3.524322 15 O 6.241906 5.057109 3.840870 4.181793 5.562355 16 H 4.365033 3.151521 2.144910 2.918396 4.204981 17 H 4.044796 2.655106 2.167479 3.432123 4.593782 18 H 4.849987 4.229118 2.910189 2.181151 3.235899 19 H 4.857840 4.609800 3.442944 2.193921 2.689582 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408846 2.480114 0.000000 9 C 4.287141 4.666893 2.733341 0.000000 10 C 3.810356 5.389378 4.665529 2.854223 0.000000 11 H 2.157546 4.306457 4.979460 4.656856 2.750437 12 H 1.088582 2.486763 4.305750 5.375719 4.687552 13 S 5.235966 5.977162 4.264400 1.843480 2.706026 14 O 4.653895 5.968524 4.878734 2.730495 1.432299 15 O 6.455159 7.181289 5.271375 2.612476 3.478761 16 H 4.789408 5.234929 3.345383 1.110998 3.040579 17 H 4.836909 4.732322 2.419723 1.105198 3.937778 18 H 4.453635 5.921585 5.003667 2.946346 1.106655 19 H 4.076230 5.928007 5.564060 3.942922 1.108722 11 12 13 14 15 11 H 0.000000 12 H 2.483691 0.000000 13 S 5.037767 6.273950 0.000000 14 O 3.830940 5.577259 1.684658 0.000000 15 O 6.106818 7.507357 1.462697 2.579164 0.000000 16 H 4.997564 5.856281 2.446574 3.177338 2.648889 17 H 5.551729 5.906355 2.421660 3.662353 3.052620 18 H 3.444900 5.338419 2.997113 2.083958 3.329316 19 H 2.457044 4.766409 3.579604 1.995273 4.317160 16 17 18 19 16 H 0.000000 17 H 1.753351 0.000000 18 H 2.712842 4.041757 0.000000 19 H 4.140188 5.010485 1.803715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039082 0.6935686 0.5704630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581928483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785942134320E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-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 0.000062468 0.000051594 0.000117908 2 6 0.000082406 0.000020830 -0.000120092 3 6 0.000005778 -0.000031046 -0.000181096 4 6 0.000006176 -0.000024862 -0.000069535 5 6 -0.000006124 -0.000000150 0.000171464 6 6 0.000059363 0.000048477 0.000269610 7 1 0.000005246 0.000007477 0.000015855 8 1 0.000010900 0.000007252 -0.000020226 9 6 -0.000010119 -0.000145246 -0.000287561 10 6 -0.000039794 -0.000045682 -0.000191274 11 1 -0.000005027 -0.000004692 0.000024050 12 1 -0.000009699 0.000000308 0.000042347 13 16 -0.000494646 0.000002774 0.000197209 14 8 0.000040625 -0.000156496 -0.000337712 15 8 0.000285439 0.000285948 0.000508521 16 1 0.000012332 -0.000037800 -0.000055685 17 1 0.000006827 0.000026580 -0.000043593 18 1 -0.000009053 0.000000018 -0.000021734 19 1 -0.000003099 -0.000005284 -0.000018458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508521 RMS 0.000144540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039263123 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.91462 # 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 2.984814 -1.063583 -0.183254 2 6 0 1.700586 -1.557498 0.054113 3 6 0 0.634319 -0.670783 0.272305 4 6 0 0.869844 0.718658 0.243637 5 6 0 2.159588 1.205614 0.001525 6 6 0 3.216370 0.316238 -0.207526 7 1 0 3.809351 -1.755549 -0.350551 8 1 0 1.528576 -2.631914 0.073792 9 6 0 -0.733535 -1.173667 0.542254 10 6 0 -0.298091 1.648035 0.417262 11 1 0 2.340153 2.279569 -0.028349 12 1 0 4.219061 0.696931 -0.393730 13 16 0 -1.990397 -0.270956 -0.459427 14 8 0 -1.328665 1.276859 -0.505713 15 8 0 -3.181184 -0.276876 0.390394 16 1 0 -0.983889 -1.072806 1.620181 17 1 0 -0.845720 -2.252557 0.330024 18 1 0 -0.699631 1.636870 1.448445 19 1 0 -0.075570 2.694858 0.127626 --------------------------------------------------------------------- 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 2.421652 2.801471 2.433235 1.399709 0.000000 6 C 1.399327 2.424241 2.805608 2.423154 1.396954 7 H 1.089342 2.156355 3.412550 3.887861 3.407956 8 H 2.155542 1.088276 2.164518 3.418934 3.889733 9 C 3.790066 2.512082 1.482157 2.498177 3.784644 10 C 4.300111 3.795000 2.503461 1.502650 2.531553 11 H 3.408262 3.890878 3.421234 2.161534 1.089438 12 H 2.160341 3.409652 3.894178 3.409394 2.157873 13 S 5.045518 3.942368 2.753983 3.107187 4.428895 14 O 4.918105 4.186090 2.872616 2.388840 3.525660 15 O 6.242396 5.058138 3.837599 4.174141 5.556333 16 H 4.359250 3.145457 2.144059 2.922420 4.206268 17 H 4.043526 2.653848 2.166992 3.432017 4.593336 18 H 4.850776 4.231925 2.913415 2.181267 3.233371 19 H 4.856797 4.608977 3.442733 2.193771 2.688806 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408723 2.479923 0.000000 9 C 4.287626 4.666209 2.731865 0.000000 10 C 3.809918 5.389341 4.666117 2.857837 0.000000 11 H 2.157436 4.306336 4.979132 4.658109 2.749134 12 H 1.088572 2.486841 4.305635 5.376189 4.686893 13 S 5.245824 5.987733 4.271020 1.843354 2.704627 14 O 4.655003 5.968148 4.876285 2.730841 1.432389 15 O 6.452750 7.183527 5.275251 2.611184 3.466732 16 H 4.786661 5.227339 3.336857 1.111205 3.052918 17 H 4.836139 4.730739 2.418026 1.105274 3.939813 18 H 4.452120 5.922484 5.007704 2.953210 1.106661 19 H 4.075172 5.926836 5.563334 3.945924 1.108712 11 12 13 14 15 11 H 0.000000 12 H 2.483655 0.000000 13 S 5.044271 6.284782 0.000000 14 O 3.833214 5.579079 1.683972 0.000000 15 O 6.098846 7.505117 1.462944 2.578551 0.000000 16 H 5.000532 5.853075 2.445565 3.187353 2.640830 17 H 5.551431 5.905531 2.420797 3.659026 3.059632 18 H 3.440097 5.335787 2.990962 2.084233 3.307568 19 H 2.456117 4.765226 3.578722 1.995517 4.306401 16 17 18 19 16 H 0.000000 17 H 1.753684 0.000000 18 H 2.729953 4.049673 0.000000 19 H 4.153078 5.011089 1.803705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074901 0.6928717 0.5699925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582660294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786654394908E-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 0.000051372 0.000045278 0.000108060 2 6 0.000075635 0.000020245 -0.000105520 3 6 0.000004384 -0.000027752 -0.000161777 4 6 0.000007009 -0.000021701 -0.000064616 5 6 -0.000010244 -0.000002873 0.000151753 6 6 0.000048906 0.000041535 0.000241310 7 1 0.000003873 0.000006711 0.000014606 8 1 0.000010210 0.000007170 -0.000017813 9 6 -0.000012371 -0.000132213 -0.000259004 10 6 -0.000034706 -0.000040113 -0.000173023 11 1 -0.000005255 -0.000004919 0.000021284 12 1 -0.000010944 -0.000000640 0.000038090 13 16 -0.000444329 0.000004854 0.000193548 14 8 0.000029074 -0.000139605 -0.000296067 15 8 0.000279479 0.000253521 0.000440301 16 1 0.000012020 -0.000034479 -0.000055711 17 1 0.000006257 0.000029473 -0.000038783 18 1 -0.000007660 0.000000445 -0.000019645 19 1 -0.000002710 -0.000004939 -0.000016994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444329 RMS 0.000129630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044860177 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.18390 # 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 2.988295 -1.061577 -0.178233 2 6 0 1.703016 -1.557189 0.049351 3 6 0 0.634428 -0.672264 0.264451 4 6 0 0.868924 0.717351 0.240732 5 6 0 2.159925 1.206117 0.008533 6 6 0 3.218953 0.318514 -0.196074 7 1 0 3.814412 -1.752331 -0.342669 8 1 0 1.531885 -2.631830 0.064300 9 6 0 -0.732931 -1.179546 0.529340 10 6 0 -0.299883 1.646512 0.409121 11 1 0 2.339648 2.280333 -0.016842 12 1 0 4.222588 0.700666 -0.373957 13 16 0 -1.996794 -0.270838 -0.457749 14 8 0 -1.327301 1.272510 -0.516356 15 8 0 -3.175566 -0.267950 0.409089 16 1 0 -0.981139 -1.091001 1.609056 17 1 0 -0.842956 -2.256373 0.305430 18 1 0 -0.704477 1.637449 1.439143 19 1 0 -0.076873 2.692780 0.117887 --------------------------------------------------------------------- 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 1.089335 2.156329 3.412834 3.887876 3.407798 8 H 2.155376 1.088284 2.164576 3.418722 3.889394 9 C 3.789736 2.511343 1.482286 2.499491 3.785664 10 C 4.300098 3.795357 2.504114 1.502600 2.530824 11 H 3.408101 3.890535 3.421218 2.161547 1.089442 12 H 2.160391 3.409596 3.894534 3.409572 2.157859 13 S 5.055146 3.949739 2.757905 3.110745 4.435890 14 O 4.917993 4.184500 2.870572 2.388470 3.527132 15 O 6.242433 5.058864 3.834115 4.166181 5.549845 16 H 4.353352 3.139219 2.143213 2.926633 4.207696 17 H 4.042270 2.652623 2.166505 3.431873 4.592851 18 H 4.851517 4.234768 2.916735 2.181367 3.230711 19 H 4.855732 4.608138 3.442521 2.193614 2.688008 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408596 2.479733 0.000000 9 C 4.288100 4.665492 2.730345 0.000000 10 C 3.809468 5.389318 4.666742 2.861571 0.000000 11 H 2.157322 4.306213 4.978797 4.659380 2.747780 12 H 1.088561 2.486922 4.305518 5.376645 4.686211 13 S 5.255457 5.998181 4.277661 1.843216 2.703184 14 O 4.656298 5.968001 4.874010 2.731178 1.432471 15 O 6.449809 7.185285 5.278910 2.609968 3.454666 16 H 4.783931 5.219569 3.328019 1.111411 3.065605 17 H 4.835355 4.729183 2.416398 1.105349 3.941851 18 H 4.450487 5.923329 5.011811 2.960408 1.106673 19 H 4.074087 5.925641 5.562593 3.949002 1.108705 11 12 13 14 15 11 H 0.000000 12 H 2.483615 0.000000 13 S 5.050505 6.295359 0.000000 14 O 3.835588 5.581088 1.683323 0.000000 15 O 6.090382 7.502270 1.463189 2.577896 0.000000 16 H 5.003705 5.849887 2.444567 3.197403 2.633029 17 H 5.551084 5.904692 2.419945 3.655535 3.066861 18 H 3.435097 5.332998 2.984936 2.084483 3.286006 19 H 2.455166 4.764010 3.577776 1.995746 4.295651 16 17 18 19 16 H 0.000000 17 H 1.754032 0.000000 18 H 2.747699 4.057873 0.000000 19 H 4.166327 5.011604 1.803699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107647 0.6922212 0.5695594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592624054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787286489454E-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 0.000040808 0.000039058 0.000098110 2 6 0.000069043 0.000019661 -0.000091297 3 6 0.000003120 -0.000024592 -0.000142624 4 6 0.000008189 -0.000018541 -0.000059440 5 6 -0.000013595 -0.000005363 0.000132368 6 6 0.000039277 0.000035012 0.000213234 7 1 0.000002528 0.000005970 0.000013346 8 1 0.000009511 0.000007048 -0.000015457 9 6 -0.000014529 -0.000119210 -0.000230264 10 6 -0.000029645 -0.000034812 -0.000154492 11 1 -0.000005395 -0.000005090 0.000018562 12 1 -0.000012071 -0.000001523 0.000033863 13 16 -0.000395688 0.000006498 0.000189028 14 8 0.000018765 -0.000122915 -0.000255924 15 8 0.000270928 0.000221205 0.000373660 16 1 0.000011728 -0.000031060 -0.000055857 17 1 0.000005704 0.000032485 -0.000033822 18 1 -0.000006335 0.000000781 -0.000017564 19 1 -0.000002343 -0.000004613 -0.000015432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395688 RMS 0.000115105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051946892 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.45318 # 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 2.991695 -1.059614 -0.173072 2 6 0 1.705425 -1.556884 0.044705 3 6 0 0.634511 -0.673737 0.256563 4 6 0 0.867939 0.716036 0.237715 5 6 0 2.160137 1.206571 0.015444 6 6 0 3.221394 0.320725 -0.184604 7 1 0 3.819389 -1.749170 -0.334538 8 1 0 1.535212 -2.631734 0.055010 9 6 0 -0.732344 -1.185464 0.516218 10 6 0 -0.301655 1.645060 0.400886 11 1 0 2.338984 2.281033 -0.005506 12 1 0 4.225910 0.704308 -0.354167 13 16 0 -2.003107 -0.270665 -0.455994 14 8 0 -1.326145 1.268238 -0.526804 15 8 0 -3.169554 -0.259104 0.427691 16 1 0 -0.978383 -1.109569 1.597603 17 1 0 -0.840197 -2.260023 0.280309 18 1 0 -0.709119 1.638272 1.429815 19 1 0 -0.078114 2.690715 0.107878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426893 1.404169 0.000000 4 C 2.798575 2.429980 1.409366 0.000000 5 C 2.421285 2.800768 2.433358 1.399931 0.000000 6 C 1.399368 2.424079 2.806340 2.423504 1.396785 7 H 1.089327 2.156303 3.413122 3.887900 3.407639 8 H 2.155209 1.088293 2.164634 3.418508 3.889046 9 C 3.789383 2.510576 1.482422 2.500834 3.786694 10 C 4.300099 3.795745 2.504807 1.502551 2.530071 11 H 3.407937 3.890184 3.421196 2.161562 1.089447 12 H 2.160441 3.409536 3.894888 3.409756 2.157846 13 S 5.064636 3.957053 2.761744 3.114115 4.442643 14 O 4.918106 4.183103 2.868641 2.388183 3.528739 15 O 6.242013 5.059282 3.830420 4.157925 5.542902 16 H 4.347333 3.132795 2.142373 2.931046 4.209280 17 H 4.041031 2.651435 2.166017 3.431686 4.592323 18 H 4.852202 4.237637 2.920145 2.181452 3.227916 19 H 4.854651 4.607288 3.442307 2.193452 2.687191 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408465 2.479542 0.000000 9 C 4.288566 4.664742 2.728776 0.000000 10 C 3.809007 5.389308 4.667406 2.865425 0.000000 11 H 2.157205 4.306088 4.978453 4.660671 2.746378 12 H 1.088550 2.487006 4.305399 5.377089 4.685506 13 S 5.264865 6.008509 4.284329 1.843067 2.701700 14 O 4.657788 5.968101 4.871925 2.731510 1.432544 15 O 6.446341 7.186558 5.282338 2.608826 3.442587 16 H 4.781226 5.211609 3.318846 1.111615 3.078648 17 H 4.834555 4.727658 2.414850 1.105424 3.943886 18 H 4.448731 5.924110 5.015980 2.967942 1.106692 19 H 4.072978 5.924427 5.561842 3.952154 1.108701 11 12 13 14 15 11 H 0.000000 12 H 2.483569 0.000000 13 S 5.056467 6.305680 0.000000 14 O 3.838057 5.583291 1.682710 0.000000 15 O 6.081443 7.498824 1.463432 2.577206 0.000000 16 H 5.007101 5.846727 2.443579 3.207492 2.625493 17 H 5.550682 5.903834 2.419101 3.651876 3.074297 18 H 3.429901 5.330046 2.979047 2.084707 3.264663 19 H 2.454192 4.762764 3.576775 1.995957 4.284940 16 17 18 19 16 H 0.000000 17 H 1.754396 0.000000 18 H 2.766095 4.066355 0.000000 19 H 4.179942 5.012017 1.803696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137254 0.6916164 0.5691624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610681522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787839793510E-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 0.000030770 0.000033004 0.000087919 2 6 0.000062588 0.000019090 -0.000077587 3 6 0.000001972 -0.000021585 -0.000123646 4 6 0.000009667 -0.000015383 -0.000053937 5 6 -0.000016222 -0.000007595 0.000113527 6 6 0.000030459 0.000028927 0.000185493 7 1 0.000001214 0.000005262 0.000012053 8 1 0.000008801 0.000006895 -0.000013182 9 6 -0.000016588 -0.000106294 -0.000201299 10 6 -0.000024693 -0.000029814 -0.000135791 11 1 -0.000005451 -0.000005207 0.000015918 12 1 -0.000013078 -0.000002336 0.000029682 13 16 -0.000348746 0.000007546 0.000183688 14 8 0.000009820 -0.000106665 -0.000217521 15 8 0.000259958 0.000189381 0.000308780 16 1 0.000011455 -0.000027535 -0.000056103 17 1 0.000005170 0.000035598 -0.000028699 18 1 -0.000005093 0.000001024 -0.000015514 19 1 -0.000002002 -0.000004311 -0.000013783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348746 RMS 0.000101043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061102824 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.72247 # 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 2.995015 -1.057700 -0.167761 2 6 0 1.707813 -1.556585 0.040188 3 6 0 0.634568 -0.675201 0.248644 4 6 0 0.866891 0.714715 0.234583 5 6 0 2.160228 1.206974 0.022247 6 6 0 3.223691 0.322867 -0.173123 7 1 0 3.824279 -1.746072 -0.326139 8 1 0 1.538556 -2.631629 0.045947 9 6 0 -0.731772 -1.191415 0.502877 10 6 0 -0.303402 1.643683 0.392561 11 1 0 2.338166 2.281669 0.005637 12 1 0 4.229029 0.707851 -0.334373 13 16 0 -2.009337 -0.270433 -0.454161 14 8 0 -1.325200 1.264054 -0.537051 15 8 0 -3.163152 -0.250359 0.446197 16 1 0 -0.975624 -1.128518 1.585797 17 1 0 -0.837442 -2.263488 0.254638 18 1 0 -0.713545 1.639340 1.420466 19 1 0 -0.079285 2.688666 0.097608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427223 1.404331 0.000000 4 C 2.798616 2.429762 1.409269 0.000000 5 C 2.421098 2.800403 2.433409 1.400045 0.000000 6 C 1.399388 2.423990 2.806704 2.423691 1.396699 7 H 1.089320 2.156276 3.413414 3.887933 3.407479 8 H 2.155040 1.088302 2.164692 3.418295 3.888690 9 C 3.789007 2.509782 1.482564 2.502206 3.787735 10 C 4.300114 3.796164 2.505538 1.502506 2.529293 11 H 3.407770 3.889824 3.421167 2.161576 1.089453 12 H 2.160490 3.409471 3.895239 3.409946 2.157832 13 S 5.073988 3.964312 2.765502 3.117302 4.449154 14 O 4.918452 4.181911 2.866830 2.387981 3.530479 15 O 6.241135 5.059385 3.826512 4.149385 5.535516 16 H 4.341193 3.126177 2.141540 2.935668 4.211031 17 H 4.039811 2.650288 2.165526 3.431449 4.591747 18 H 4.852824 4.240528 2.923641 2.181519 3.224985 19 H 4.853555 4.606427 3.442092 2.193284 2.686356 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408331 2.479352 0.000000 9 C 4.289022 4.663958 2.727158 0.000000 10 C 3.808535 5.389315 4.668109 2.869399 0.000000 11 H 2.157085 4.305961 4.978102 4.661982 2.744927 12 H 1.088539 2.487092 4.305277 5.377522 4.684778 13 S 5.274047 6.018718 4.291026 1.842906 2.700183 14 O 4.659472 5.968456 4.870044 2.731837 1.432608 15 O 6.442353 7.187340 5.285519 2.607759 3.430516 16 H 4.778553 5.203454 3.309318 1.111817 3.092053 17 H 4.833737 4.726168 2.413389 1.105499 3.945909 18 H 4.446848 5.924819 5.020203 2.975815 1.106718 19 H 4.071849 5.923198 5.561081 3.955377 1.108700 11 12 13 14 15 11 H 0.000000 12 H 2.483520 0.000000 13 S 5.062156 6.315742 0.000000 14 O 3.840612 5.585686 1.682131 0.000000 15 O 6.072048 7.494785 1.463673 2.576489 0.000000 16 H 5.010737 5.843604 2.442602 3.217622 2.618231 17 H 5.550220 5.902958 2.418264 3.648045 3.081932 18 H 3.424510 5.326928 2.973304 2.084907 3.243569 19 H 2.453197 4.761492 3.575726 1.996150 4.274298 16 17 18 19 16 H 0.000000 17 H 1.754775 0.000000 18 H 2.785150 4.075116 0.000000 19 H 4.193927 5.012314 1.803698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163662 0.6910569 0.5688005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636001957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788315921388E-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=7.74D-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 0.000021265 0.000027185 0.000077407 2 6 0.000056263 0.000018540 -0.000064531 3 6 0.000000925 -0.000018749 -0.000104891 4 6 0.000011397 -0.000012241 -0.000048068 5 6 -0.000018169 -0.000009554 0.000095405 6 6 0.000022440 0.000023291 0.000158205 7 1 -0.000000063 0.000004590 0.000010711 8 1 0.000008083 0.000006717 -0.000011012 9 6 -0.000018544 -0.000093533 -0.000172115 10 6 -0.000019915 -0.000025157 -0.000117028 11 1 -0.000005430 -0.000005277 0.000013377 12 1 -0.000013963 -0.000003077 0.000025567 13 16 -0.000303555 0.000007894 0.000177579 14 8 0.000002306 -0.000091041 -0.000181041 15 8 0.000246742 0.000158388 0.000245843 16 1 0.000011199 -0.000023900 -0.000056436 17 1 0.000004656 0.000038788 -0.000023403 18 1 -0.000003941 0.000001173 -0.000013514 19 1 -0.000001695 -0.000004037 -0.000012059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303555 RMS 0.000087544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073226091 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.99175 # 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 2.998250 -1.055837 -0.162293 2 6 0 1.710177 -1.556292 0.035812 3 6 0 0.634599 -0.676653 0.240695 4 6 0 0.865783 0.713392 0.231335 5 6 0 2.160200 1.207327 0.028933 6 6 0 3.225845 0.324939 -0.161638 7 1 0 3.829077 -1.743043 -0.317458 8 1 0 1.541910 -2.631516 0.037129 9 6 0 -0.731217 -1.197393 0.489308 10 6 0 -0.305121 1.642383 0.384151 11 1 0 2.337199 2.282241 0.016570 12 1 0 4.231942 0.711292 -0.314590 13 16 0 -2.015483 -0.270140 -0.452249 14 8 0 -1.324466 1.259969 -0.547094 15 8 0 -3.156365 -0.241736 0.464602 16 1 0 -0.972866 -1.147855 1.573620 17 1 0 -0.834692 -2.266746 0.228404 18 1 0 -0.717750 1.640655 1.411104 19 1 0 -0.080382 2.686636 0.087083 --------------------------------------------------------------------- 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 1.089312 2.156250 3.413709 3.887976 3.407318 8 H 2.154869 1.088312 2.164750 3.418080 3.888325 9 C 3.788608 2.508958 1.482711 2.503608 3.788788 10 C 4.300146 3.796615 2.506308 1.502462 2.528490 11 H 3.407601 3.889456 3.421131 2.161592 1.089459 12 H 2.160540 3.409402 3.895589 3.410142 2.157817 13 S 5.083199 3.971515 2.769180 3.120307 4.455421 14 O 4.919035 4.180928 2.865144 2.387863 3.532347 15 O 6.239795 5.059164 3.822393 4.140574 5.527699 16 H 4.334931 3.119358 2.140716 2.940509 4.212962 17 H 4.038613 2.649188 2.165033 3.431158 4.591117 18 H 4.853381 4.243434 2.927221 2.181570 3.221920 19 H 4.852450 4.605558 3.441875 2.193110 2.685507 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408192 2.479163 0.000000 9 C 4.289471 4.663141 2.725488 0.000000 10 C 3.808053 5.389337 4.668851 2.873490 0.000000 11 H 2.156961 4.305832 4.977743 4.663315 2.743427 12 H 1.088528 2.487181 4.305153 5.377943 4.684027 13 S 5.283001 6.028805 4.297748 1.842733 2.698638 14 O 4.661350 5.969071 4.868376 2.732160 1.432662 15 O 6.437849 7.187623 5.288437 2.606766 3.418474 16 H 4.775921 5.195101 3.299417 1.112017 3.105825 17 H 4.832901 4.724719 2.412029 1.105575 3.947910 18 H 4.444836 5.925451 5.024472 2.984025 1.106751 19 H 4.070702 5.921957 5.560312 3.958667 1.108702 11 12 13 14 15 11 H 0.000000 12 H 2.483465 0.000000 13 S 5.067572 6.325542 0.000000 14 O 3.843247 5.588271 1.681587 0.000000 15 O 6.062214 7.490159 1.463910 2.575752 0.000000 16 H 5.014628 5.840530 2.441634 3.227796 2.611252 17 H 5.549690 5.902062 2.417435 3.644036 3.089760 18 H 3.418928 5.323644 2.967715 2.085082 3.222748 19 H 2.452184 4.760196 3.574636 1.996322 4.263748 16 17 18 19 16 H 0.000000 17 H 1.755169 0.000000 18 H 2.804868 4.084145 0.000000 19 H 4.208282 5.012480 1.803703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186815 0.6905426 0.5684732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668018671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788716719200E-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 0.000012302 0.000021644 0.000066551 2 6 0.000050084 0.000018018 -0.000052248 3 6 -0.000000031 -0.000016091 -0.000086399 4 6 0.000013323 -0.000009140 -0.000041829 5 6 -0.000019478 -0.000011236 0.000078130 6 6 0.000015218 0.000018120 0.000131482 7 1 -0.000001297 0.000003961 0.000009304 8 1 0.000007357 0.000006517 -0.000008969 9 6 -0.000020409 -0.000080988 -0.000142774 10 6 -0.000015371 -0.000020877 -0.000098326 11 1 -0.000005340 -0.000005303 0.000010950 12 1 -0.000014723 -0.000003746 0.000021562 13 16 -0.000260116 0.000007524 0.000170738 14 8 -0.000003779 -0.000076235 -0.000146599 15 8 0.000231440 0.000128517 0.000185057 16 1 0.000010968 -0.000020154 -0.000056838 17 1 0.000004160 0.000042035 -0.000017935 18 1 -0.000002885 0.000001228 -0.000011580 19 1 -0.000001425 -0.000003792 -0.000010276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260116 RMS 0.000074727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089790068 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 14.26103 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 2.765930 -1.139713 -0.433589 2 6 0 1.614066 -1.555121 0.141592 3 6 0 0.632010 -0.606594 0.667650 4 6 0 0.934216 0.819750 0.535304 5 6 0 2.180802 1.198891 -0.125784 6 6 0 3.058504 0.273218 -0.575640 7 1 0 3.505515 -1.848084 -0.807165 8 1 0 1.384751 -2.614241 0.252745 9 6 0 -0.573470 -1.047330 1.138079 10 6 0 0.021006 1.772316 0.884768 11 1 0 2.378123 2.266451 -0.230739 12 1 0 3.995409 0.552752 -1.052356 13 16 0 -1.942515 -0.165647 -0.591561 14 8 0 -1.424093 1.184590 -0.548424 15 8 0 -3.208553 -0.652827 -0.150327 16 1 0 -1.201683 -0.464745 1.803833 17 1 0 -0.834434 -2.097633 1.157440 18 1 0 -0.821043 1.595850 1.543965 19 1 0 0.134766 2.813602 0.607993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352844 0.000000 3 C 2.459788 1.463173 0.000000 4 C 2.851916 2.501443 1.464002 0.000000 5 C 2.430266 2.824405 2.507603 1.461082 0.000000 6 C 1.449880 2.437959 2.864910 2.458758 1.352628 7 H 1.090108 2.136246 3.460261 3.940957 3.391638 8 H 2.133762 1.089346 2.183898 3.474926 3.913689 9 C 3.691919 2.456858 1.367016 2.474357 3.772117 10 C 4.213383 3.763243 2.465701 1.365087 2.452499 11 H 3.434166 3.914949 3.480000 2.182804 1.090704 12 H 2.181497 3.396974 3.951576 3.458736 2.137483 13 S 4.810739 3.888113 2.899694 3.242902 4.368140 14 O 4.792898 4.148802 2.985756 2.620916 3.629614 15 O 6.000978 4.914978 3.926977 4.449844 5.698649 16 H 4.604736 3.446797 2.161820 2.796634 4.234656 17 H 4.051124 2.705813 2.147918 3.467896 4.648160 18 H 4.925486 4.221970 2.780298 2.168102 3.457848 19 H 4.861751 4.635904 3.456668 2.149384 2.707763 6 7 8 9 10 6 C 0.000000 7 H 2.180217 0.000000 8 H 3.438762 2.491595 0.000000 9 C 4.227518 4.589477 2.659634 0.000000 10 C 3.688696 5.302051 4.636932 2.892745 0.000000 11 H 2.134210 4.304960 5.004168 4.643997 2.654153 12 H 1.087745 2.462545 4.306816 5.313466 4.586466 13 S 5.020263 5.705971 4.216534 2.375565 3.129003 14 O 4.574387 5.793539 4.791930 2.923923 2.118437 15 O 6.349366 6.851189 5.010793 2.959609 4.169267 16 H 4.935147 5.557756 3.703491 1.085028 2.709999 17 H 4.876419 4.770441 2.451558 1.082412 3.972737 18 H 4.614430 6.008961 4.925205 2.685598 1.083848 19 H 4.050035 5.924183 5.581231 3.960982 1.083430 11 12 13 14 15 11 H 0.000000 12 H 2.495483 0.000000 13 S 4.971238 5.998947 0.000000 14 O 3.965879 5.479432 1.446984 0.000000 15 O 6.303935 7.359629 1.426494 2.592080 0.000000 16 H 4.941046 6.016883 2.525115 2.881474 2.807426 17 H 5.593997 5.935918 2.831858 3.745753 3.071507 18 H 3.719401 5.570202 2.986812 2.216055 3.691528 19 H 2.456725 4.772082 3.824911 2.533973 4.875342 16 17 18 19 16 H 0.000000 17 H 1.794163 0.000000 18 H 2.111510 3.713678 0.000000 19 H 3.736802 5.036017 1.809014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974665 0.6881912 0.5905183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9628755110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= -0.008558 0.007191 0.006252 Rot= 0.999979 0.005722 -0.002459 0.001787 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387069467951E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-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=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-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=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-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 0.000076410 0.000009147 -0.000124448 2 6 -0.000054081 -0.000054127 -0.000016685 3 6 0.000388714 0.000069159 0.000126732 4 6 0.000483577 -0.000078575 0.000216352 5 6 0.000124683 0.000086981 0.000062495 6 6 0.000090215 -0.000129652 -0.000124448 7 1 -0.000000928 -0.000001572 -0.000014998 8 1 0.000000813 -0.000007245 -0.000015560 9 6 0.000562570 -0.000319020 0.001387604 10 6 0.000911514 0.000625490 0.001397863 11 1 0.000022320 0.000002056 -0.000012389 12 1 -0.000001320 -0.000012048 -0.000025752 13 16 -0.001733935 0.000023840 -0.001570180 14 8 -0.001258784 0.000163191 -0.001501138 15 8 -0.000157486 -0.000419926 -0.000111730 16 1 0.000081955 -0.000063780 -0.000020589 17 1 0.000086217 -0.000031001 0.000152775 18 1 0.000169995 0.000089564 -0.000069364 19 1 0.000207550 0.000047520 0.000263461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733935 RMS 0.000526920 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 = 0.000004195 at pt 16 Maximum DWI gradient std dev = 0.073175548 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # 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 2.765782 -1.140813 -0.434676 2 6 0 1.614920 -1.555852 0.140519 3 6 0 0.632790 -0.607413 0.670722 4 6 0 0.936478 0.822311 0.538812 5 6 0 2.183876 1.199176 -0.125846 6 6 0 3.059121 0.273278 -0.576878 7 1 0 3.505313 -1.848589 -0.809340 8 1 0 1.384767 -2.614934 0.250959 9 6 0 -0.563207 -1.050551 1.152892 10 6 0 0.036236 1.777430 0.899990 11 1 0 2.381323 2.266696 -0.231414 12 1 0 3.995520 0.551295 -1.055630 13 16 0 -1.949358 -0.164061 -0.598181 14 8 0 -1.435996 1.183080 -0.561009 15 8 0 -3.209966 -0.656583 -0.151345 16 1 0 -1.201322 -0.462290 1.803336 17 1 0 -0.825330 -2.100348 1.173946 18 1 0 -0.819827 1.598969 1.539454 19 1 0 0.157273 2.820838 0.635540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351884 0.000000 3 C 2.460909 1.464660 0.000000 4 C 2.854451 2.504911 1.467562 0.000000 5 C 2.430954 2.825746 2.510807 1.462805 0.000000 6 C 1.451179 2.438460 2.866915 2.460044 1.351582 7 H 1.090059 2.135770 3.461574 3.943367 3.391495 8 H 2.133151 1.089414 2.184447 3.478287 3.915098 9 C 3.689266 2.454478 1.363550 2.476643 3.773978 10 C 4.212825 3.765608 2.468991 1.361299 2.449300 11 H 3.435147 3.916322 3.483061 2.183363 1.090746 12 H 2.181988 3.396777 3.953587 3.460266 2.136892 13 S 4.818021 3.897029 2.911042 3.254801 4.377800 14 O 4.803267 4.159564 3.000484 2.639771 3.645970 15 O 6.002027 4.916645 3.930011 4.456057 5.704211 16 H 4.605106 3.448486 2.160519 2.796321 4.235773 17 H 4.050242 2.705415 2.146673 3.471210 4.650983 18 H 4.925463 4.223495 2.780812 2.165430 3.457642 19 H 4.862546 4.639525 3.461251 2.147236 2.704923 6 7 8 9 10 6 C 0.000000 7 H 2.180698 0.000000 8 H 3.439556 2.491633 0.000000 9 C 4.226806 4.586946 2.656196 0.000000 10 C 3.685302 5.301351 4.640327 2.901856 0.000000 11 H 2.133652 4.304988 5.005609 4.646578 2.649319 12 H 1.087814 2.461789 4.306764 5.312765 4.582989 13 S 5.027582 5.712763 4.224241 2.402819 3.155390 14 O 4.586292 5.802519 4.800094 2.947597 2.157600 15 O 6.351943 6.851920 5.010844 2.976841 4.191367 16 H 4.935368 5.558805 3.705618 1.084583 2.713656 17 H 4.877340 4.769830 2.449741 1.082231 3.981772 18 H 4.613303 6.009104 4.927214 2.689841 1.083331 19 H 4.047313 5.924576 5.585898 3.971700 1.083183 11 12 13 14 15 11 H 0.000000 12 H 2.495508 0.000000 13 S 4.979748 6.005212 0.000000 14 O 3.981806 5.490461 1.442120 0.000000 15 O 6.309873 7.361776 1.425263 2.588273 0.000000 16 H 4.941955 6.017326 2.532940 2.890059 2.809480 17 H 5.597208 5.936567 2.855360 3.763493 3.086639 18 H 3.718763 5.569529 2.992257 2.228133 3.695820 19 H 2.450527 4.768964 3.856110 2.579241 4.904075 16 17 18 19 16 H 0.000000 17 H 1.794641 0.000000 18 H 2.112809 3.717334 0.000000 19 H 3.740115 5.047124 1.806862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9830078 0.6852896 0.5889661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5802904098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000381 0.000092 0.000335 Rot= 1.000000 -0.000049 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422725427376E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-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 0.000043126 -0.000073775 -0.000187225 2 6 0.000022600 -0.000080535 -0.000084354 3 6 0.000353517 0.000025323 0.000338463 4 6 0.000534114 0.000119532 0.000422153 5 6 0.000332808 0.000066957 0.000062657 6 6 0.000119099 -0.000099850 -0.000188749 7 1 -0.000004262 -0.000005099 -0.000028149 8 1 -0.000000525 -0.000007829 -0.000022934 9 6 0.001161843 -0.000416609 0.002057855 10 6 0.001747320 0.000802444 0.002080233 11 1 0.000038646 0.000001837 -0.000009189 12 1 -0.000001112 -0.000018462 -0.000038939 13 16 -0.002644091 0.000338205 -0.002444156 14 8 -0.002050794 -0.000006150 -0.002296484 15 8 -0.000256812 -0.000715075 -0.000190398 16 1 0.000065422 -0.000028027 -0.000001279 17 1 0.000125025 -0.000038279 0.000224393 18 1 0.000129121 0.000086956 -0.000062118 19 1 0.000284956 0.000048436 0.000368218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644091 RMS 0.000818999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039198565 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 2.765665 -1.141872 -0.435976 2 6 0 1.615728 -1.556437 0.139547 3 6 0 0.633979 -0.607939 0.673867 4 6 0 0.939166 0.824637 0.542434 5 6 0 2.187113 1.199370 -0.125619 6 6 0 3.059863 0.273137 -0.578217 7 1 0 3.504828 -1.849240 -0.811996 8 1 0 1.384609 -2.615461 0.249096 9 6 0 -0.553091 -1.053299 1.167760 10 6 0 0.050952 1.782261 0.914994 11 1 0 2.384840 2.266815 -0.231780 12 1 0 3.995613 0.549760 -1.059180 13 16 0 -1.956506 -0.162562 -0.604966 14 8 0 -1.447676 1.182070 -0.573565 15 8 0 -3.211525 -0.660767 -0.152400 16 1 0 -1.199947 -0.460017 1.804190 17 1 0 -0.815469 -2.102804 1.191644 18 1 0 -0.817574 1.602465 1.536345 19 1 0 0.180269 2.827731 0.663823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351091 0.000000 3 C 2.461894 1.465939 0.000000 4 C 2.856666 2.507900 1.470608 0.000000 5 C 2.431554 2.826882 2.513517 1.464271 0.000000 6 C 1.452251 2.438862 2.868610 2.461171 1.350720 7 H 1.090011 2.135385 3.462715 3.945468 3.391387 8 H 2.132628 1.089472 2.184954 3.481198 3.916294 9 C 3.686997 2.452375 1.360665 2.478811 3.775719 10 C 4.212522 3.767857 2.472068 1.358223 2.446594 11 H 3.435967 3.917483 3.485674 2.183864 1.090782 12 H 2.182378 3.396596 3.955288 3.461588 2.136400 13 S 4.825609 3.906154 2.923079 3.267417 4.387962 14 O 4.813717 4.170418 3.015544 2.658990 3.662327 15 O 6.003222 4.918316 3.933626 4.462898 5.710177 16 H 4.605360 3.449810 2.159350 2.796098 4.236732 17 H 4.049328 2.704837 2.145604 3.474209 4.653497 18 H 4.925549 4.225004 2.781503 2.163102 3.457275 19 H 4.863289 4.642880 3.465513 2.145471 2.702259 6 7 8 9 10 6 C 0.000000 7 H 2.181084 0.000000 8 H 3.440192 2.491654 0.000000 9 C 4.226263 4.584720 2.653107 0.000000 10 C 3.682483 5.300902 4.643493 2.910182 0.000000 11 H 2.133173 4.304989 5.006828 4.649011 2.645169 12 H 1.087876 2.461131 4.306686 5.312227 4.580041 13 S 5.035326 5.719608 4.231925 2.430132 3.181589 14 O 4.598270 5.811453 4.808311 2.971425 2.195887 15 O 6.354825 6.852513 5.010636 2.994023 4.213250 16 H 4.935519 5.559611 3.707315 1.084181 2.717210 17 H 4.878084 4.769050 2.447766 1.082070 3.990107 18 H 4.612266 6.009337 4.929252 2.694232 1.082932 19 H 4.044833 5.924930 5.590239 3.981728 1.082966 11 12 13 14 15 11 H 0.000000 12 H 2.495488 0.000000 13 S 4.988831 6.011775 0.000000 14 O 3.997708 5.501367 1.438030 0.000000 15 O 6.316356 7.364134 1.424113 2.585458 0.000000 16 H 4.942821 6.017672 2.542615 2.900265 2.813359 17 H 5.600151 5.937072 2.879985 3.782334 3.102742 18 H 3.717941 5.568816 2.999617 2.241759 3.702038 19 H 2.444763 4.765999 3.888121 2.624792 4.933569 16 17 18 19 16 H 0.000000 17 H 1.794933 0.000000 18 H 2.114659 3.721269 0.000000 19 H 3.743623 5.057694 1.805065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685828 0.6822894 0.5873679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1903933041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000414 0.000092 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470368024821E-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=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030798 -0.000112584 -0.000254133 2 6 0.000058691 -0.000075447 -0.000106352 3 6 0.000396974 0.000033984 0.000456300 4 6 0.000627315 0.000191103 0.000556095 5 6 0.000471335 0.000047983 0.000109786 6 6 0.000154076 -0.000113728 -0.000238804 7 1 -0.000009118 -0.000008888 -0.000040655 8 1 -0.000003033 -0.000006208 -0.000027091 9 6 0.001454989 -0.000391094 0.002441856 10 6 0.002114888 0.000856303 0.002419152 11 1 0.000051369 0.000000174 -0.000003817 12 1 -0.000001327 -0.000022819 -0.000050528 13 16 -0.003258296 0.000468044 -0.002990081 14 8 -0.002432308 0.000011162 -0.002716250 15 8 -0.000338478 -0.000963998 -0.000235993 16 1 0.000072240 -0.000012414 0.000022526 17 1 0.000151930 -0.000034704 0.000272682 18 1 0.000128764 0.000088774 -0.000041945 19 1 0.000329190 0.000044356 0.000427252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258296 RMS 0.000986113 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021771907 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # 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 2.765555 -1.142912 -0.437548 2 6 0 1.616508 -1.556875 0.138677 3 6 0 0.635602 -0.608177 0.677142 4 6 0 0.942340 0.826738 0.546239 5 6 0 2.190600 1.199462 -0.125036 6 6 0 3.060749 0.272792 -0.579676 7 1 0 3.504010 -1.850062 -0.815233 8 1 0 1.384282 -2.615812 0.247202 9 6 0 -0.543116 -1.055401 1.182689 10 6 0 0.065122 1.786708 0.929709 11 1 0 2.388795 2.266802 -0.231674 12 1 0 3.995700 0.548122 -1.063052 13 16 0 -1.964007 -0.161102 -0.611945 14 8 0 -1.459154 1.181539 -0.586034 15 8 0 -3.213206 -0.665492 -0.153503 16 1 0 -1.197502 -0.457640 1.806419 17 1 0 -0.805093 -2.104759 1.210375 18 1 0 -0.814190 1.606121 1.534827 19 1 0 0.203283 2.834068 0.692291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.462758 1.467020 0.000000 4 C 2.858579 2.510423 1.473162 0.000000 5 C 2.432068 2.827812 2.515764 1.465498 0.000000 6 C 1.453120 2.439169 2.870024 2.462153 1.350028 7 H 1.089965 2.135081 3.463702 3.947280 3.391315 8 H 2.132190 1.089520 2.185399 3.483660 3.917273 9 C 3.685123 2.450594 1.358294 2.480746 3.777269 10 C 4.212411 3.769891 2.474815 1.355766 2.444382 11 H 3.436638 3.918430 3.487856 2.184299 1.090810 12 H 2.182684 3.396428 3.956711 3.462723 2.136002 13 S 4.833542 3.915572 2.935914 3.280865 4.398747 14 O 4.824239 4.181365 3.030957 2.678637 3.678796 15 O 6.004514 4.919966 3.937839 4.470453 5.716641 16 H 4.605519 3.450845 2.158286 2.795820 4.237422 17 H 4.048497 2.704230 2.144690 3.476820 4.655682 18 H 4.925650 4.226355 2.782200 2.161052 3.456774 19 H 4.863964 4.645867 3.469320 2.144041 2.699887 6 7 8 9 10 6 C 0.000000 7 H 2.181393 0.000000 8 H 3.440683 2.491664 0.000000 9 C 4.225857 4.582839 2.650449 0.000000 10 C 3.680213 5.300648 4.646308 2.917454 0.000000 11 H 2.132769 4.304975 5.007823 4.651189 2.641734 12 H 1.087930 2.460581 4.306594 5.311826 4.577623 13 S 5.043559 5.726529 4.239668 2.457522 3.207495 14 O 4.610356 5.820321 4.816564 2.995231 2.233187 15 O 6.358027 6.852889 5.010111 3.011116 4.234863 16 H 4.935553 5.560227 3.708703 1.083780 2.720282 17 H 4.878705 4.768263 2.445862 1.081919 3.997444 18 H 4.611296 6.009562 4.931124 2.698367 1.082575 19 H 4.042666 5.925243 5.594109 3.990686 1.082784 11 12 13 14 15 11 H 0.000000 12 H 2.495434 0.000000 13 S 4.998621 6.018689 0.000000 14 O 4.013736 5.512186 1.434654 0.000000 15 O 6.323517 7.366713 1.423051 2.583661 0.000000 16 H 4.943474 6.017871 2.554202 2.911906 2.819141 17 H 5.602765 5.937496 2.905466 3.801925 3.119401 18 H 3.717007 5.568068 3.008951 2.257056 3.710250 19 H 2.439665 4.763318 3.920360 2.669956 4.963334 16 17 18 19 16 H 0.000000 17 H 1.795064 0.000000 18 H 2.116553 3.725048 0.000000 19 H 3.746842 5.067272 1.803601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542679 0.6791817 0.5857234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7948021382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523949715591E-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=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-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 0.000016669 -0.000134926 -0.000313869 2 6 0.000077917 -0.000057406 -0.000107835 3 6 0.000441878 0.000057009 0.000535316 4 6 0.000703444 0.000221049 0.000642331 5 6 0.000571057 0.000025178 0.000166689 6 6 0.000182428 -0.000132440 -0.000271284 7 1 -0.000014959 -0.000012139 -0.000051887 8 1 -0.000005820 -0.000003618 -0.000028476 9 6 0.001584854 -0.000300664 0.002594254 10 6 0.002242185 0.000824222 0.002521712 11 1 0.000061502 -0.000001780 0.000004177 12 1 -0.000001275 -0.000025645 -0.000057843 13 16 -0.003611670 0.000540415 -0.003266501 14 8 -0.002579155 0.000055574 -0.002874293 15 8 -0.000382953 -0.001149750 -0.000265816 16 1 0.000079353 0.000001476 0.000045717 17 1 0.000165556 -0.000025752 0.000297670 18 1 0.000127641 0.000085468 -0.000015268 19 1 0.000341347 0.000033730 0.000445205 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611670 RMS 0.001062891 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015075781 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07685 # 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 2.765411 -1.143953 -0.439411 2 6 0 1.617265 -1.557179 0.137910 3 6 0 0.637632 -0.608151 0.680600 4 6 0 0.945987 0.828667 0.550253 5 6 0 2.194375 1.199460 -0.124096 6 6 0 3.061777 0.272263 -0.581244 7 1 0 3.502817 -1.851056 -0.819100 8 1 0 1.383789 -2.615995 0.245326 9 6 0 -0.533274 -1.056832 1.197596 10 6 0 0.078809 1.790755 0.944115 11 1 0 2.393248 2.266667 -0.231012 12 1 0 3.995811 0.546368 -1.067189 13 16 0 -1.971836 -0.159643 -0.619080 14 8 0 -1.470493 1.181379 -0.598387 15 8 0 -3.214962 -0.670745 -0.154671 16 1 0 -1.194126 -0.455006 1.809821 17 1 0 -0.794418 -2.106123 1.229805 18 1 0 -0.809798 1.609774 1.534814 19 1 0 0.225933 2.839755 0.720447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349924 0.000000 3 C 2.463524 1.467939 0.000000 4 C 2.860239 2.512548 1.475302 0.000000 5 C 2.432507 2.828562 2.517626 1.466529 0.000000 6 C 1.453829 2.439396 2.871211 2.463014 1.349468 7 H 1.089920 2.134840 3.464563 3.948851 3.391268 8 H 2.131819 1.089560 2.185784 3.485735 3.918063 9 C 3.683572 2.449101 1.356327 2.482412 3.778597 10 C 4.212421 3.771667 2.477190 1.353787 2.442606 11 H 3.437189 3.919190 3.489670 2.184671 1.090831 12 H 2.182928 3.396271 3.957909 3.463703 2.135679 13 S 4.841762 3.925275 2.949517 3.295115 4.410157 14 O 4.834804 4.192384 3.046706 2.698732 3.695475 15 O 6.005819 4.921563 3.942598 4.478689 5.723594 16 H 4.605608 3.451665 2.157297 2.795426 4.237833 17 H 4.047769 2.703662 2.143902 3.479050 4.657554 18 H 4.925717 4.227477 2.782791 2.159228 3.456211 19 H 4.864581 4.648460 3.472627 2.142876 2.697885 6 7 8 9 10 6 C 0.000000 7 H 2.181645 0.000000 8 H 3.441060 2.491669 0.000000 9 C 4.225536 4.581254 2.648195 0.000000 10 C 3.678401 5.300523 4.648734 2.923637 0.000000 11 H 2.132426 4.304955 5.008622 4.653074 2.638948 12 H 1.087978 2.460129 4.306494 5.311507 4.575669 13 S 5.052250 5.733473 4.247480 2.484899 3.233075 14 O 4.622581 5.829081 4.824814 3.018862 2.269579 15 O 6.361500 6.852967 5.009242 3.028059 4.256201 16 H 4.935465 5.560706 3.709874 1.083393 2.722729 17 H 4.879227 4.767526 2.444127 1.081778 4.003723 18 H 4.610393 6.009734 4.932720 2.702030 1.082267 19 H 4.040845 5.925528 5.597462 3.998432 1.082623 11 12 13 14 15 11 H 0.000000 12 H 2.495361 0.000000 13 S 5.009145 6.025949 0.000000 14 O 4.030051 5.522997 1.431822 0.000000 15 O 6.331370 7.369485 1.422063 2.582716 0.000000 16 H 4.943860 6.017921 2.567417 2.924654 2.826579 17 H 5.605042 5.937860 2.931462 3.821914 3.136258 18 H 3.716067 5.567326 3.020005 2.273892 3.720207 19 H 2.435356 4.761013 3.952330 2.714294 4.992915 16 17 18 19 16 H 0.000000 17 H 1.795097 0.000000 18 H 2.118172 3.728425 0.000000 19 H 3.749500 5.075654 1.802438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401467 0.6759804 0.5840404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3965293574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579493288564E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000786 -0.000146829 -0.000365102 2 6 0.000086071 -0.000035768 -0.000096891 3 6 0.000483257 0.000084648 0.000587834 4 6 0.000762541 0.000226611 0.000694435 5 6 0.000641296 0.000003856 0.000223246 6 6 0.000203694 -0.000150713 -0.000289030 7 1 -0.000021156 -0.000014658 -0.000061615 8 1 -0.000008394 -0.000000867 -0.000027779 9 6 0.001606186 -0.000183095 0.002592762 10 6 0.002222982 0.000747872 0.002478252 11 1 0.000069602 -0.000003604 0.000013321 12 1 -0.000000848 -0.000027445 -0.000061487 13 16 -0.003773649 0.000575120 -0.003352160 14 8 -0.002586088 0.000103057 -0.002864164 15 8 -0.000396936 -0.001278185 -0.000285548 16 1 0.000085375 0.000013420 0.000064393 17 1 0.000168389 -0.000014263 0.000304094 18 1 0.000126698 0.000078801 0.000011079 19 1 0.000331767 0.000022042 0.000434362 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773649 RMS 0.001080234 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011754138 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34609 # 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 2.765194 -1.145010 -0.441583 2 6 0 1.618003 -1.557362 0.137251 3 6 0 0.640058 -0.607880 0.684286 4 6 0 0.950103 0.830462 0.554501 5 6 0 2.198470 1.199373 -0.122797 6 6 0 3.062942 0.271566 -0.582908 7 1 0 3.501205 -1.852219 -0.823649 8 1 0 1.383136 -2.616021 0.243511 9 6 0 -0.523567 -1.057581 1.212403 10 6 0 0.092063 1.794413 0.958184 11 1 0 2.398255 2.266423 -0.229728 12 1 0 3.995972 0.544482 -1.071538 13 16 0 -1.979968 -0.158168 -0.626340 14 8 0 -1.481761 1.181515 -0.610596 15 8 0 -3.216757 -0.676518 -0.155917 16 1 0 -1.189930 -0.452006 1.814222 17 1 0 -0.783649 -2.106834 1.249614 18 1 0 -0.804488 1.613307 1.536217 19 1 0 0.247918 2.844763 0.747874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464203 1.468720 0.000000 4 C 2.861683 2.514337 1.477092 0.000000 5 C 2.432886 2.829162 2.519166 1.467395 0.000000 6 C 1.454412 2.439561 2.872208 2.463769 1.349015 7 H 1.089877 2.134648 3.465316 3.950215 3.391243 8 H 2.131505 1.089594 2.186111 3.487475 3.918697 9 C 3.682291 2.447867 1.354681 2.483797 3.779694 10 C 4.212503 3.773171 2.479179 1.352181 2.441218 11 H 3.437645 3.919796 3.491174 2.184981 1.090845 12 H 2.183126 3.396123 3.958916 3.464549 2.135417 13 S 4.850211 3.935251 2.963868 3.310149 4.422196 14 O 4.845401 4.203481 3.062804 2.719311 3.712462 15 O 6.007064 4.923081 3.947869 4.487583 5.731033 16 H 4.605640 3.452322 2.156364 2.794881 4.237965 17 H 4.047164 2.703183 2.143221 3.480917 4.659136 18 H 4.925712 4.228322 2.783194 2.157592 3.455637 19 H 4.865159 4.650666 3.475423 2.141930 2.696299 6 7 8 9 10 6 C 0.000000 7 H 2.181855 0.000000 8 H 3.441349 2.491674 0.000000 9 C 4.225260 4.579929 2.646319 0.000000 10 C 3.676976 5.300482 4.650759 2.928736 0.000000 11 H 2.132135 4.304934 5.009260 4.654652 2.636750 12 H 1.088019 2.459760 4.306396 5.311235 4.574123 13 S 5.061373 5.740383 4.255367 2.512174 3.258313 14 O 4.634987 5.837713 4.833055 3.042205 2.305133 15 O 6.365202 6.852674 5.008017 3.044795 4.277266 16 H 4.935252 5.561089 3.710898 1.083027 2.724464 17 H 4.879671 4.766888 2.442637 1.081646 4.008931 18 H 4.609553 6.009811 4.933965 2.705072 1.082001 19 H 4.039392 5.925808 5.600292 4.004905 1.082477 11 12 13 14 15 11 H 0.000000 12 H 2.495281 0.000000 13 S 5.020436 6.033554 0.000000 14 O 4.046803 5.533881 1.429408 0.000000 15 O 6.339929 7.372425 1.421137 2.582484 0.000000 16 H 4.943952 6.017821 2.582023 2.938247 2.835468 17 H 5.606990 5.938181 2.957647 3.842002 3.152988 18 H 3.715197 5.566614 3.032578 2.292150 3.731710 19 H 2.431899 4.759145 3.983658 2.757467 5.021974 16 17 18 19 16 H 0.000000 17 H 1.795077 0.000000 18 H 2.119285 3.731222 0.000000 19 H 3.751425 5.082734 1.801535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262721 0.6726973 0.5823230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9976374078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634478283303E-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 -0.000021447 -0.000152429 -0.000406574 2 6 0.000087707 -0.000015598 -0.000079303 3 6 0.000516518 0.000110251 0.000621975 4 6 0.000803806 0.000220070 0.000722211 5 6 0.000689126 -0.000014005 0.000273328 6 6 0.000217782 -0.000165267 -0.000294697 7 1 -0.000027256 -0.000016365 -0.000069648 8 1 -0.000010510 0.000001615 -0.000025648 9 6 0.001559643 -0.000062806 0.002491998 10 6 0.002122173 0.000654403 0.002348044 11 1 0.000075945 -0.000005150 0.000022481 12 1 -0.000000113 -0.000028511 -0.000062195 13 16 -0.003796016 0.000584339 -0.003306900 14 8 -0.002515155 0.000142142 -0.002749849 15 8 -0.000387827 -0.001356097 -0.000298363 16 1 0.000089111 0.000023591 0.000077679 17 1 0.000163067 -0.000002427 0.000296511 18 1 0.000124480 0.000070083 0.000034100 19 1 0.000308965 0.000012159 0.000404851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796016 RMS 0.001059535 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= -0.0000086473 Current lowest Hessian eigenvalue = 0.0000446178 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009891031 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61533 # 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 2.764870 -1.146092 -0.444078 2 6 0 1.618724 -1.557441 0.136708 3 6 0 0.642867 -0.607387 0.688239 4 6 0 0.954686 0.832159 0.559002 5 6 0 2.202911 1.199212 -0.121139 6 6 0 3.064241 0.270712 -0.584656 7 1 0 3.499137 -1.853545 -0.828920 8 1 0 1.382331 -2.615907 0.241793 9 6 0 -0.514009 -1.057661 1.227033 10 6 0 0.104935 1.797712 0.971892 11 1 0 2.403864 2.266081 -0.227772 12 1 0 3.996206 0.542449 -1.076046 13 16 0 -1.988372 -0.156671 -0.633692 14 8 0 -1.493028 1.181893 -0.622633 15 8 0 -3.218556 -0.682787 -0.157254 16 1 0 -1.185019 -0.448579 1.819465 17 1 0 -0.772972 -2.106863 1.269494 18 1 0 -0.798349 1.616653 1.538929 19 1 0 0.269038 2.849123 0.774235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349138 0.000000 3 C 2.464801 1.469382 0.000000 4 C 2.862938 2.515843 1.478588 0.000000 5 C 2.433216 2.829645 2.520441 1.468123 0.000000 6 C 1.454895 2.439678 2.873042 2.464427 1.348647 7 H 1.089835 2.134496 3.465972 3.951400 3.391236 8 H 2.131241 1.089621 2.186384 3.488934 3.919209 9 C 3.681234 2.446863 1.353296 2.484904 3.780568 10 C 4.212625 3.774406 2.480792 1.350869 2.440168 11 H 3.438028 3.920282 3.492420 2.185238 1.090854 12 H 2.183287 3.395988 3.959760 3.465279 2.135203 13 S 4.858829 3.945480 2.978937 3.325942 4.434860 14 O 4.856037 4.214682 3.079278 2.740415 3.729847 15 O 6.008187 4.924501 3.953623 4.497113 5.738948 16 H 4.605624 3.452856 2.155472 2.794171 4.237832 17 H 4.046695 2.702827 2.142636 3.482448 4.660458 18 H 4.925608 4.228870 2.783367 2.156113 3.455090 19 H 4.865718 4.652515 3.477729 2.141164 2.695137 6 7 8 9 10 6 C 0.000000 7 H 2.182033 0.000000 8 H 3.441571 2.491684 0.000000 9 C 4.225005 4.578834 2.644794 0.000000 10 C 3.675876 5.300492 4.652399 2.932805 0.000000 11 H 2.131891 4.304918 5.009773 4.655932 2.635078 12 H 1.088055 2.459458 4.306304 5.310985 4.572934 13 S 5.070893 5.747195 4.263327 2.539257 3.283207 14 O 4.647622 5.846208 4.841302 3.065183 2.339921 15 O 6.369095 6.851949 5.006431 3.061267 4.298074 16 H 4.934915 5.561402 3.711825 1.082687 2.725469 17 H 4.880055 4.766385 2.441439 1.081522 4.013103 18 H 4.608772 6.009774 4.934825 2.707413 1.081775 19 H 4.038310 5.926106 5.602630 4.010130 1.082341 11 12 13 14 15 11 H 0.000000 12 H 2.495201 0.000000 13 S 5.032518 6.041492 0.000000 14 O 4.064129 5.544922 1.427320 0.000000 15 O 6.349204 7.375512 1.420261 2.582838 0.000000 16 H 4.943747 6.017575 2.597800 2.952482 2.845618 17 H 5.608630 5.938474 2.983716 3.861935 3.169304 18 H 3.714453 5.565947 3.046492 2.311698 3.744578 19 H 2.429287 4.757737 4.014094 2.799244 5.050284 16 17 18 19 16 H 0.000000 17 H 1.795037 0.000000 18 H 2.119763 3.733338 0.000000 19 H 3.752548 5.088502 1.800848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126761 0.6693444 0.5805735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995710920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687376321468E-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=2.50D-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 -0.000043709 -0.000153984 -0.000437560 2 6 0.000085625 0.000001060 -0.000058832 3 6 0.000539980 0.000130957 0.000641691 4 6 0.000828195 0.000207972 0.000732125 5 6 0.000719123 -0.000028068 0.000314286 6 6 0.000225334 -0.000175203 -0.000290964 7 1 -0.000032914 -0.000017266 -0.000075827 8 1 -0.000012093 0.000003662 -0.000022655 9 6 0.001472541 0.000045601 0.002331629 10 6 0.001980505 0.000561046 0.002170797 11 1 0.000080673 -0.000006432 0.000030858 12 1 0.000000779 -0.000029020 -0.000060750 13 16 -0.003719230 0.000573777 -0.003176384 14 8 -0.002404854 0.000171041 -0.002575288 15 8 -0.000363101 -0.001391347 -0.000305846 16 1 0.000090395 0.000031824 0.000085950 17 1 0.000152245 0.000008226 0.000279286 18 1 0.000120788 0.000060788 0.000052360 19 1 0.000279719 0.000005365 0.000365124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719230 RMS 0.001015497 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008548155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88458 # 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 2.764414 -1.147208 -0.446898 2 6 0 1.619430 -1.557432 0.136288 3 6 0 0.646048 -0.606690 0.692479 4 6 0 0.959726 0.833783 0.563766 5 6 0 2.207714 1.198984 -0.119124 6 6 0 3.065666 0.269712 -0.586472 7 1 0 3.496587 -1.855026 -0.834933 8 1 0 1.381385 -2.615667 0.240206 9 6 0 -0.504615 -1.057106 1.241417 10 6 0 0.117475 1.800702 0.985212 11 1 0 2.410108 2.265648 -0.225119 12 1 0 3.996532 0.540258 -1.080665 13 16 0 -1.997014 -0.155157 -0.641106 14 8 0 -1.504362 1.182476 -0.634470 15 8 0 -3.220333 -0.689523 -0.158690 16 1 0 -1.179490 -0.444706 1.825410 17 1 0 -0.762543 -2.106215 1.289166 18 1 0 -0.791466 1.619795 1.542817 19 1 0 0.289191 2.852904 0.799288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465322 1.469942 0.000000 4 C 2.864030 2.517113 1.479840 0.000000 5 C 2.433510 2.830043 2.521500 1.468736 0.000000 6 C 1.455300 2.439762 2.873734 2.464997 1.348348 7 H 1.089795 2.134374 3.466540 3.952432 3.391246 8 H 2.131021 1.089645 2.186609 3.490157 3.919630 9 C 3.680364 2.446059 1.352121 2.485753 3.781236 10 C 4.212766 3.775394 2.482059 1.349790 2.439410 11 H 3.438358 3.920680 3.493454 2.185448 1.090858 12 H 2.183419 3.395864 3.960464 3.465905 2.135029 13 S 4.867554 3.955930 2.994680 3.342459 4.448134 14 O 4.866730 4.226020 3.096155 2.762080 3.747714 15 O 6.009137 4.925807 3.959829 4.507249 5.747322 16 H 4.605570 3.453295 2.154614 2.793300 4.237462 17 H 4.046361 2.702607 2.142135 3.483678 4.661550 18 H 4.925399 4.229127 2.783300 2.154769 3.454593 19 H 4.866272 4.654048 3.479590 2.140546 2.694376 6 7 8 9 10 6 C 0.000000 7 H 2.182186 0.000000 8 H 3.441745 2.491702 0.000000 9 C 4.224752 4.577939 2.643583 0.000000 10 C 3.675044 5.300534 4.653688 2.935933 0.000000 11 H 2.131688 4.304911 5.010193 4.656934 2.633864 12 H 1.088087 2.459210 4.306223 5.310740 4.572050 13 S 5.080771 5.753849 4.271346 2.566060 3.307772 14 O 4.660537 5.854579 4.849586 3.087746 2.374011 15 O 6.373140 6.850745 5.004493 3.077424 4.318645 16 H 4.934462 5.561666 3.712684 1.082376 2.725786 17 H 4.880393 4.766035 2.440550 1.081405 4.016319 18 H 4.608044 6.009615 4.935303 2.709045 1.081585 19 H 4.037577 5.926438 5.604527 4.014198 1.082212 11 12 13 14 15 11 H 0.000000 12 H 2.495129 0.000000 13 S 5.045401 6.049744 0.000000 14 O 4.082145 5.556201 1.425487 0.000000 15 O 6.359191 7.378722 1.419430 2.583661 0.000000 16 H 4.943269 6.017195 2.614553 2.967200 2.856856 17 H 5.609988 5.938748 3.009402 3.881516 3.184970 18 H 3.713866 5.565338 3.061588 2.332392 3.758653 19 H 2.427462 4.756777 4.043501 2.839511 5.077723 16 17 18 19 16 H 0.000000 17 H 1.794997 0.000000 18 H 2.119572 3.734746 0.000000 19 H 3.752890 5.093033 1.800337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993753 0.6659340 0.5787926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2032924617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737331632143E-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 -0.000065607 -0.000152727 -0.000457623 2 6 0.000081504 0.000013888 -0.000038178 3 6 0.000553066 0.000146043 0.000648864 4 6 0.000837309 0.000193829 0.000728494 5 6 0.000734608 -0.000038855 0.000345348 6 6 0.000227358 -0.000180717 -0.000280293 7 1 -0.000037871 -0.000017433 -0.000080019 8 1 -0.000013166 0.000005251 -0.000019272 9 6 0.001363524 0.000134701 0.002140005 10 6 0.001823530 0.000477628 0.001973093 11 1 0.000083888 -0.000007534 0.000037959 12 1 0.000001686 -0.000029084 -0.000057868 13 16 -0.003574728 0.000547367 -0.002994586 14 8 -0.002278597 0.000191051 -0.002370368 15 8 -0.000329016 -0.001391993 -0.000308846 16 1 0.000089522 0.000037951 0.000090038 17 1 0.000138259 0.000016853 0.000256229 18 1 0.000115875 0.000052122 0.000065440 19 1 0.000248858 0.000001660 0.000321584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574728 RMS 0.000958195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520822 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15383 # 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 2.763806 -1.148363 -0.450034 2 6 0 1.620120 -1.557348 0.135994 3 6 0 0.649577 -0.605810 0.697012 4 6 0 0.965208 0.835359 0.568795 5 6 0 2.212886 1.198696 -0.116760 6 6 0 3.067213 0.268573 -0.588338 7 1 0 3.493543 -1.856650 -0.841677 8 1 0 1.380306 -2.615315 0.238772 9 6 0 -0.495406 -1.055968 1.255490 10 6 0 0.129737 1.803444 0.998122 11 1 0 2.417006 2.265128 -0.221762 12 1 0 3.996959 0.537904 -1.085356 13 16 0 -2.005854 -0.153638 -0.648556 14 8 0 -1.515834 1.183242 -0.646080 15 8 0 -3.222064 -0.696689 -0.160226 16 1 0 -1.173437 -0.440406 1.831935 17 1 0 -0.752485 -2.104925 1.308393 18 1 0 -0.783921 1.622760 1.547729 19 1 0 0.308370 2.856204 0.822892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348598 0.000000 3 C 2.465774 1.470415 0.000000 4 C 2.864982 2.518189 1.480888 0.000000 5 C 2.433776 2.830377 2.522380 1.469252 0.000000 6 C 1.455641 2.439821 2.874305 2.465488 1.348105 7 H 1.089758 2.134276 3.467031 3.953331 3.391271 8 H 2.130839 1.089664 2.186792 3.491185 3.919983 9 C 3.679648 2.445425 1.351121 2.486375 3.781723 10 C 4.212913 3.776166 2.483023 1.348896 2.438892 11 H 3.438648 3.921013 3.494315 2.185621 1.090857 12 H 2.183529 3.395754 3.961046 3.466441 2.134887 13 S 4.876324 3.966561 3.011034 3.359653 4.461993 14 O 4.877513 4.237532 3.113456 2.784334 3.766135 15 O 6.009878 4.926990 3.966450 4.517952 5.756132 16 H 4.605482 3.453656 2.153785 2.792293 4.236892 17 H 4.046156 2.702520 2.141708 3.484644 4.662446 18 H 4.925094 4.229126 2.783013 2.153547 3.454159 19 H 4.866832 4.655315 3.481064 2.140050 2.693967 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441886 2.491729 0.000000 9 C 4.224496 4.577217 2.642645 0.000000 10 C 3.674432 5.300598 4.654671 2.938244 0.000000 11 H 2.131520 4.304914 5.010545 4.657693 2.633035 12 H 1.088115 2.459003 4.306156 5.310493 4.571420 13 S 5.090962 5.760287 4.279402 2.592497 3.332037 14 O 4.673786 5.862854 4.857944 3.109872 2.407480 15 O 6.377305 6.849034 5.002213 3.093219 4.339010 16 H 4.933912 5.561893 3.713489 1.082096 2.725503 17 H 4.880694 4.765837 2.439956 1.081295 4.018698 18 H 4.607368 6.009348 4.935436 2.710024 1.081428 19 H 4.037154 5.926812 5.606047 4.017249 1.082090 11 12 13 14 15 11 H 0.000000 12 H 2.495065 0.000000 13 S 5.059078 6.058283 0.000000 14 O 4.100946 5.567793 1.423858 0.000000 15 O 6.369872 7.382032 1.418640 2.584843 0.000000 16 H 4.942557 6.016700 2.632108 2.982286 2.869018 17 H 5.611098 5.939007 3.034485 3.900603 3.199811 18 H 3.713445 5.564789 3.077723 2.354076 3.773791 19 H 2.426318 4.756219 4.071847 2.878264 5.104266 16 17 18 19 16 H 0.000000 17 H 1.794971 0.000000 18 H 2.118762 3.735493 0.000000 19 H 3.752540 5.096462 1.799965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863757 0.6624783 0.5769806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8094088064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783936859250E-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=6.73D-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 -0.000085349 -0.000149441 -0.000466813 2 6 0.000076180 0.000023395 -0.000019300 3 6 0.000555890 0.000155889 0.000644548 4 6 0.000833100 0.000179514 0.000714286 5 6 0.000738198 -0.000047134 0.000366691 6 6 0.000225082 -0.000182426 -0.000264720 7 1 -0.000041929 -0.000016986 -0.000082144 8 1 -0.000013814 0.000006438 -0.000015870 9 6 0.001245362 0.000202149 0.001936963 10 6 0.001666830 0.000408554 0.001772549 11 1 0.000085702 -0.000008542 0.000043538 12 1 0.000002509 -0.000028795 -0.000054114 13 16 -0.003386968 0.000508741 -0.002786157 14 8 -0.002149953 0.000204138 -0.002155131 15 8 -0.000290332 -0.001365848 -0.000307937 16 1 0.000086896 0.000041984 0.000090910 17 1 0.000122971 0.000023165 0.000230416 18 1 0.000110181 0.000044816 0.000073650 19 1 0.000219445 0.000000389 0.000278636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386968 RMS 0.000894488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716832 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42309 # 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 2.763038 -1.149556 -0.453464 2 6 0 1.620792 -1.557200 0.135822 3 6 0 0.653426 -0.604761 0.701822 4 6 0 0.971106 0.836904 0.574080 5 6 0 2.218427 1.198350 -0.114058 6 6 0 3.068874 0.267305 -0.590237 7 1 0 3.490013 -1.858405 -0.849108 8 1 0 1.379102 -2.614863 0.237502 9 6 0 -0.486399 -1.054310 1.269200 10 6 0 0.141777 1.806008 1.010612 11 1 0 2.424560 2.264523 -0.217717 12 1 0 3.997497 0.535383 -1.090083 13 16 0 -2.014849 -0.152135 -0.656016 14 8 0 -1.527509 1.184172 -0.657437 15 8 0 -3.223732 -0.704242 -0.161865 16 1 0 -1.166947 -0.435724 1.838934 17 1 0 -0.742881 -2.103050 1.326986 18 1 0 -0.775793 1.625610 1.553503 19 1 0 0.326643 2.859130 0.844993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466161 1.470813 0.000000 4 C 2.865814 2.519106 1.481769 0.000000 5 C 2.434021 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439862 2.874771 2.465909 1.347906 7 H 1.089722 2.134198 3.467454 3.954118 3.391309 8 H 2.130689 1.089680 2.186940 3.492054 3.920287 9 C 3.679060 2.444932 1.350264 2.486806 3.782058 10 C 4.213062 3.776760 2.483736 1.348151 2.438567 11 H 3.438906 3.921300 3.495033 2.185764 1.090853 12 H 2.183619 3.395655 3.961523 3.466900 2.134769 13 S 4.885088 3.977323 3.027917 3.377464 4.476399 14 O 4.888424 4.249256 3.131189 2.807189 3.785168 15 O 6.010387 4.928039 3.973437 4.529174 5.765348 16 H 4.605370 3.453952 2.152987 2.791184 4.236169 17 H 4.046063 2.702549 2.141348 3.485391 4.663174 18 H 4.924712 4.228915 2.782550 2.152437 3.453790 19 H 4.867399 4.656363 3.482216 2.139655 2.693847 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442002 2.491766 0.000000 9 C 4.224233 4.576642 2.641934 0.000000 10 C 3.673993 5.300676 4.655403 2.939880 0.000000 11 H 2.131382 4.304924 5.010849 4.658246 2.632513 12 H 1.088141 2.458826 4.306103 5.310241 4.570994 13 S 5.101421 5.766468 4.287459 2.618498 3.356040 14 O 4.687419 5.871077 4.866412 3.131556 2.440406 15 O 6.381560 6.846808 4.999605 3.108615 4.359210 16 H 4.933285 5.562092 3.714242 1.081847 2.724745 17 H 4.880964 4.765777 2.439619 1.081192 4.020379 18 H 4.606743 6.008994 4.935285 2.710452 1.081299 19 H 4.036988 5.927227 5.607255 4.019453 1.081975 11 12 13 14 15 11 H 0.000000 12 H 2.495010 0.000000 13 S 5.073528 6.067075 0.000000 14 O 4.120602 5.579767 1.422399 0.000000 15 O 6.381213 7.385419 1.417888 2.586286 0.000000 16 H 4.941666 6.016117 2.650309 2.997656 2.881955 17 H 5.611994 5.939253 3.058801 3.919108 3.213714 18 H 3.713178 5.564300 3.094772 2.376595 3.789869 19 H 2.425730 4.755994 4.099186 2.915589 5.129966 16 17 18 19 16 H 0.000000 17 H 1.794965 0.000000 18 H 2.117444 3.735679 0.000000 19 H 3.751639 5.098963 1.799701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736767 0.6589893 0.5751372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4182715926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827075696088E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.000101624 -0.000144668 -0.000465622 2 6 0.000069978 0.000030340 -0.000003571 3 6 0.000549150 0.000161359 0.000629801 4 6 0.000817750 0.000165991 0.000691704 5 6 0.000732112 -0.000053590 0.000378895 6 6 0.000219792 -0.000181104 -0.000245806 7 1 -0.000044964 -0.000016070 -0.000082242 8 1 -0.000014161 0.000007304 -0.000012739 9 6 0.001126578 0.000248987 0.001735871 10 6 0.001519269 0.000354431 0.001580466 11 1 0.000086244 -0.000009516 0.000047511 12 1 0.000003214 -0.000028228 -0.000049888 13 16 -0.003174833 0.000461646 -0.002568428 14 8 -0.002026116 0.000212053 -0.001942656 15 8 -0.000250420 -0.001320186 -0.000303616 16 1 0.000083045 0.000044118 0.000089465 17 1 0.000107736 0.000027285 0.000204134 18 1 0.000104140 0.000039146 0.000077747 19 1 0.000193108 0.000000701 0.000238976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174833 RMS 0.000828976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100719 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 = 2.69234 # 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 2.762113 -1.150788 -0.457150 2 6 0 1.621438 -1.556994 0.135765 3 6 0 0.657552 -0.603560 0.706876 4 6 0 0.977390 0.838434 0.579600 5 6 0 2.224325 1.197947 -0.111039 6 6 0 3.070647 0.265915 -0.592149 7 1 0 3.486024 -1.860278 -0.857146 8 1 0 1.377774 -2.614318 0.236392 9 6 0 -0.477609 -1.052201 1.282505 10 6 0 0.153653 1.808464 1.022681 11 1 0 2.432755 2.263828 -0.213022 12 1 0 3.998151 0.532696 -1.094809 13 16 0 -2.023958 -0.150666 -0.663465 14 8 0 -1.539445 1.185259 -0.668522 15 8 0 -3.225321 -0.712137 -0.163600 16 1 0 -1.160100 -0.430720 1.846316 17 1 0 -0.733780 -2.100659 1.344811 18 1 0 -0.767148 1.628424 1.559985 19 1 0 0.344133 2.861786 0.865619 --------------------------------------------------------------------- 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 2.866547 2.519893 1.482511 0.000000 5 C 2.434249 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439889 2.875148 2.466272 1.347744 7 H 1.089688 2.134135 3.467817 3.954811 3.391357 8 H 2.130567 1.089694 2.187059 3.492792 3.920552 9 C 3.678576 2.444551 1.349526 2.487086 3.782272 10 C 4.213210 3.777211 2.484252 1.347525 2.438388 11 H 3.439140 3.921552 3.495636 2.185884 1.090846 12 H 2.183693 3.395567 3.961911 3.467293 2.134671 13 S 4.893801 3.988163 3.045234 3.395824 4.491308 14 O 4.899510 4.261222 3.149347 2.830645 3.804854 15 O 6.010653 4.928943 3.980731 4.540858 5.774930 16 H 4.605237 3.454191 2.152222 2.790015 4.235343 17 H 4.046058 2.702669 2.141045 3.485960 4.663763 18 H 4.924281 4.228550 2.781963 2.151430 3.453483 19 H 4.867967 4.657232 3.483109 2.139340 2.693946 6 7 8 9 10 6 C 0.000000 7 H 2.182534 0.000000 8 H 3.442098 2.491811 0.000000 9 C 4.223965 4.576187 2.641403 0.000000 10 C 3.673689 5.300766 4.655935 2.940987 0.000000 11 H 2.131268 4.304942 5.011115 4.658634 2.632228 12 H 1.088165 2.458674 4.306062 5.309986 4.570724 13 S 5.112106 5.772364 4.295476 2.644005 3.379833 14 O 4.701487 5.879304 4.875021 3.152813 2.472880 15 O 6.385879 6.844076 4.996676 3.123585 4.379287 16 H 4.932609 5.562267 3.714938 1.081626 2.723650 17 H 4.881204 4.765831 2.439488 1.081097 4.021511 18 H 4.606168 6.008580 4.934922 2.710457 1.081196 19 H 4.037018 5.927671 5.608214 4.020988 1.081867 11 12 13 14 15 11 H 0.000000 12 H 2.494962 0.000000 13 S 5.088710 6.076088 0.000000 14 O 4.141155 5.592185 1.421082 0.000000 15 O 6.393170 7.388863 1.417175 2.587901 0.000000 16 H 4.940655 6.015475 2.669023 3.013254 2.895530 17 H 5.612712 5.939484 3.082240 3.936986 3.226620 18 H 3.713040 5.563868 3.112630 2.399809 3.806782 19 H 2.425564 4.756026 4.125630 2.951643 5.154921 16 17 18 19 16 H 0.000000 17 H 1.794980 0.000000 18 H 2.115767 3.735435 0.000000 19 H 3.750344 5.100723 1.799519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612738 0.6554781 0.5732622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0300614504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866812947243E-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 -0.000113677 -0.000138832 -0.000455060 2 6 0.000062953 0.000035422 0.000008197 3 6 0.000534091 0.000163419 0.000606020 4 6 0.000793575 0.000153695 0.000662575 5 6 0.000718246 -0.000058684 0.000382727 6 6 0.000212731 -0.000177533 -0.000224684 7 1 -0.000046927 -0.000014842 -0.000080486 8 1 -0.000014334 0.000007929 -0.000010084 9 6 0.001012628 0.000278232 0.001545193 10 6 0.001385174 0.000313542 0.001403557 11 1 0.000085658 -0.000010477 0.000049909 12 1 0.000003820 -0.000027462 -0.000045445 13 16 -0.002952603 0.000409827 -0.002353035 14 8 -0.001910277 0.000216110 -0.001741068 15 8 -0.000211472 -0.001261466 -0.000296395 16 1 0.000078443 0.000044690 0.000086472 17 1 0.000093422 0.000029577 0.000178938 18 1 0.000098104 0.000035027 0.000078709 19 1 0.000170446 0.000001826 0.000203959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952603 RMS 0.000764650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658757 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96160 # 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 2.761040 -1.152058 -0.461044 2 6 0 1.622049 -1.556734 0.135802 3 6 0 0.661912 -0.602217 0.712129 4 6 0 0.984020 0.839959 0.585323 5 6 0 2.230563 1.197488 -0.107731 6 6 0 3.072530 0.264409 -0.594049 7 1 0 3.481618 -1.862258 -0.865683 8 1 0 1.376317 -2.613688 0.235422 9 6 0 -0.469046 -1.049706 1.295382 10 6 0 0.165424 1.810875 1.034345 11 1 0 2.441559 2.263042 -0.207738 12 1 0 3.998930 0.529844 -1.099496 13 16 0 -2.033144 -0.149252 -0.670887 14 8 0 -1.551695 1.186493 -0.679318 15 8 0 -3.226817 -0.720330 -0.165426 16 1 0 -1.152967 -0.425458 1.854007 17 1 0 -0.725201 -2.097825 1.361788 18 1 0 -0.758041 1.631283 1.567040 19 1 0 0.360987 2.864264 0.884858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466779 1.471434 0.000000 4 C 2.867196 2.520572 1.483140 0.000000 5 C 2.434461 2.831137 2.524237 1.470381 0.000000 6 C 1.456398 2.439905 2.875451 2.466586 1.347609 7 H 1.089655 2.134084 3.468131 3.955425 3.391411 8 H 2.130466 1.089706 2.187153 3.493423 3.920784 9 C 3.678174 2.444255 1.348887 2.487252 3.782393 10 C 4.213357 3.777555 2.484619 1.346996 2.438315 11 H 3.439351 3.921773 3.496142 2.185985 1.090838 12 H 2.183755 3.395487 3.962226 3.467631 2.134589 13 S 4.902433 3.999023 3.062880 3.414656 4.506667 14 O 4.910819 4.273449 3.167911 2.854689 3.825220 15 O 6.010674 4.929686 3.988266 4.552941 5.784838 16 H 4.605091 3.454378 2.151492 2.788827 4.234459 17 H 4.046118 2.702852 2.140791 3.486390 4.664238 18 H 4.923824 4.228087 2.781305 2.150521 3.453229 19 H 4.868526 4.657959 3.483803 2.139090 2.694196 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491861 0.000000 9 C 4.223696 4.575826 2.641007 0.000000 10 C 3.673484 5.300863 4.656317 2.941703 0.000000 11 H 2.131172 4.304963 5.011350 4.658894 2.632113 12 H 1.088187 2.458543 4.306031 5.309730 4.570567 13 S 5.122980 5.777969 4.303401 2.668976 3.403471 14 O 4.716033 5.887601 4.883787 3.173666 2.504993 15 O 6.390243 6.840867 4.993428 3.138112 4.399290 16 H 4.931908 5.562417 3.715568 1.081433 2.722349 17 H 4.881415 4.765968 2.439507 1.081008 4.022234 18 H 4.605640 6.008134 4.934416 2.710170 1.081113 19 H 4.037187 5.928131 5.608977 4.022021 1.081767 11 12 13 14 15 11 H 0.000000 12 H 2.494917 0.000000 13 S 5.104570 6.085293 0.000000 14 O 4.162622 5.605102 1.419887 0.000000 15 O 6.405684 7.392350 1.416502 2.589613 0.000000 16 H 4.939579 6.014801 2.688139 3.029044 2.909624 17 H 5.613283 5.939696 3.104741 3.954233 3.238512 18 H 3.713004 5.563484 3.131215 2.423603 3.824445 19 H 2.425699 4.756239 4.151323 2.986622 5.179261 16 17 18 19 16 H 0.000000 17 H 1.795014 0.000000 18 H 2.113882 3.734897 0.000000 19 H 3.748810 5.101921 1.799399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491617 0.6519546 0.5713557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6448595759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903319111461E-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 -0.000121269 -0.000132294 -0.000436595 2 6 0.000055098 0.000039151 0.000015746 3 6 0.000512355 0.000162950 0.000575002 4 6 0.000762848 0.000142753 0.000628550 5 6 0.000698239 -0.000062672 0.000379090 6 6 0.000204959 -0.000172427 -0.000202174 7 1 -0.000047839 -0.000013449 -0.000077166 8 1 -0.000014447 0.000008383 -0.000008028 9 6 0.000906713 0.000293713 0.001369729 10 6 0.001265908 0.000283079 0.001245204 11 1 0.000084095 -0.000011406 0.000050839 12 1 0.000004373 -0.000026565 -0.000040939 13 16 -0.002730741 0.000356735 -0.002147282 14 8 -0.001803286 0.000217193 -0.001554980 15 8 -0.000174719 -0.001195092 -0.000286835 16 1 0.000073492 0.000044100 0.000082539 17 1 0.000080494 0.000030498 0.000155764 18 1 0.000092322 0.000032155 0.000077530 19 1 0.000151404 0.000003197 0.000174004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730741 RMS 0.000703361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379603 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.23087 # 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 2.759836 -1.153362 -0.465090 2 6 0 1.622610 -1.556422 0.135910 3 6 0 0.666455 -0.600743 0.717525 4 6 0 0.990958 0.841489 0.591210 5 6 0 2.237115 1.196971 -0.104173 6 6 0 3.074525 0.262794 -0.595911 7 1 0 3.476852 -1.864333 -0.874590 8 1 0 1.374717 -2.612974 0.234556 9 6 0 -0.460715 -1.046886 1.307817 10 6 0 0.177146 1.813290 1.045633 11 1 0 2.450927 2.262160 -0.201949 12 1 0 3.999847 0.526832 -1.104102 13 16 0 -2.042371 -0.147909 -0.678268 14 8 0 -1.564296 1.187870 -0.689821 15 8 0 -3.228210 -0.728782 -0.167332 16 1 0 -1.145605 -0.419993 1.861949 17 1 0 -0.717144 -2.094616 1.377882 18 1 0 -0.748511 1.634256 1.574564 19 1 0 0.377361 2.866639 0.902840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471676 0.000000 4 C 2.867775 2.521163 1.483675 0.000000 5 C 2.434658 2.831330 2.524665 1.470657 0.000000 6 C 1.456585 2.439911 2.875694 2.466860 1.347497 7 H 1.089625 2.134042 3.468404 3.955972 3.391470 8 H 2.130382 1.089717 2.187229 3.493965 3.920988 9 C 3.677838 2.444020 1.348333 2.487336 3.782446 10 C 4.213502 3.777820 2.484881 1.346546 2.438314 11 H 3.439543 3.921968 3.496568 2.186074 1.090828 12 H 2.183807 3.395414 3.962481 3.467926 2.134518 13 S 4.910965 4.009848 3.080752 3.433885 4.522421 14 O 4.922397 4.285947 3.186849 2.879295 3.846270 15 O 6.010460 4.930253 3.995970 4.565360 5.795023 16 H 4.604933 3.454518 2.150799 2.787654 4.233556 17 H 4.046220 2.703071 2.140578 3.486715 4.664620 18 H 4.923363 4.227572 2.780623 2.149701 3.453019 19 H 4.869069 4.658573 3.484344 2.138889 2.694542 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491915 0.000000 9 C 4.223431 4.575539 2.640707 0.000000 10 C 3.673352 5.300965 4.656591 2.942145 0.000000 11 H 2.131091 4.304987 5.011557 4.659060 2.632114 12 H 1.088207 2.458428 4.306007 5.309478 4.570490 13 S 5.134013 5.783293 4.311182 2.693386 3.427009 14 O 4.731094 5.896038 4.892718 3.194148 2.536843 15 O 6.394636 6.837218 4.989853 3.152186 4.419260 16 H 4.931204 5.562542 3.716127 1.081264 2.720955 17 H 4.881598 4.766158 2.439625 1.080927 4.022670 18 H 4.605158 6.007677 4.933831 2.709706 1.081047 19 H 4.037445 5.928592 5.609589 4.022693 1.081675 11 12 13 14 15 11 H 0.000000 12 H 2.494875 0.000000 13 S 5.121039 6.094671 0.000000 14 O 4.184989 5.618567 1.418801 0.000000 15 O 6.418686 7.395871 1.415868 2.591362 0.000000 16 H 4.938488 6.014118 2.707567 3.045005 2.924137 17 H 5.613737 5.939885 3.126284 3.970867 3.249407 18 H 3.713040 5.563142 3.150466 2.447897 3.842793 19 H 2.426032 4.756566 4.176423 3.020739 5.203120 16 17 18 19 16 H 0.000000 17 H 1.795066 0.000000 18 H 2.111922 3.734188 0.000000 19 H 3.747168 5.102711 1.799324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373351 0.6484274 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 332.2627060671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936819961044E-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 -0.000124596 -0.000125358 -0.000411997 2 6 0.000046463 0.000041868 0.000019313 3 6 0.000485763 0.000160653 0.000538781 4 6 0.000727658 0.000133134 0.000591225 5 6 0.000673484 -0.000065665 0.000369042 6 6 0.000197260 -0.000166394 -0.000178957 7 1 -0.000047775 -0.000012023 -0.000072650 8 1 -0.000014573 0.000008718 -0.000006599 9 6 0.000810408 0.000299205 0.001211677 10 6 0.001161093 0.000260047 0.001106403 11 1 0.000081715 -0.000012263 0.000050470 12 1 0.000004924 -0.000025597 -0.000036469 13 16 -0.002516475 0.000305212 -0.001955346 14 8 -0.001704726 0.000215977 -0.001386552 15 8 -0.000140766 -0.001125350 -0.000275495 16 1 0.000068510 0.000042727 0.000078099 17 1 0.000069127 0.000030487 0.000135066 18 1 0.000086933 0.000030158 0.000075061 19 1 0.000135575 0.000004464 0.000148929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516475 RMS 0.000646154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50013 # 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 2.758526 -1.154698 -0.469227 2 6 0 1.623106 -1.556060 0.136059 3 6 0 0.671133 -0.599147 0.723005 4 6 0 0.998162 0.843031 0.597219 5 6 0 2.243952 1.196395 -0.100410 6 6 0 3.076638 0.261076 -0.597709 7 1 0 3.471792 -1.866494 -0.883733 8 1 0 1.372956 -2.612180 0.233746 9 6 0 -0.452616 -1.043790 1.319810 10 6 0 0.188868 1.815748 1.056585 11 1 0 2.460799 2.261181 -0.195754 12 1 0 4.000918 0.523662 -1.108581 13 16 0 -2.051614 -0.146649 -0.685597 14 8 0 -1.577278 1.189384 -0.700027 15 8 0 -3.229488 -0.737457 -0.169307 16 1 0 -1.138057 -0.414371 1.870097 17 1 0 -0.709592 -2.091090 1.393094 18 1 0 -0.738585 1.637395 1.582485 19 1 0 0.393399 2.868966 0.919717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467238 1.471883 0.000000 4 C 2.868294 2.521679 1.484132 0.000000 5 C 2.434841 2.831498 2.525024 1.470899 0.000000 6 C 1.456748 2.439908 2.875886 2.467101 1.347403 7 H 1.089595 2.134007 3.468641 3.956462 3.391530 8 H 2.130312 1.089728 2.187289 3.494434 3.921166 9 C 3.677552 2.443830 1.347848 2.487366 3.782450 10 C 4.213643 3.778028 2.485070 1.346162 2.438361 11 H 3.439717 3.922137 3.496927 2.186152 1.090817 12 H 2.183850 3.395345 3.962686 3.468183 2.134458 13 S 4.919393 4.020588 3.098753 3.453436 4.538512 14 O 4.934287 4.298717 3.206122 2.904428 3.867995 15 O 6.010022 4.930621 4.003773 4.578049 5.805435 16 H 4.604767 3.454614 2.150146 2.786523 4.232664 17 H 4.046345 2.703307 2.140400 3.486962 4.664926 18 H 4.922915 4.227042 2.779952 2.148965 3.452846 19 H 4.869586 4.659094 3.484773 2.138728 2.694939 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442302 2.491971 0.000000 9 C 4.223172 4.575306 2.640473 0.000000 10 C 3.673269 5.301069 4.656788 2.942404 0.000000 11 H 2.131020 4.305011 5.011738 4.659158 2.632192 12 H 1.088226 2.458328 4.305988 5.309233 4.570466 13 S 5.145185 5.788363 4.318763 2.717226 3.450501 14 O 4.746700 5.904681 4.901807 3.214292 2.568519 15 O 6.399048 6.833176 4.985933 3.165806 4.439237 16 H 4.930512 5.562639 3.716611 1.081117 2.719551 17 H 4.881753 4.766378 2.439801 1.080854 4.022915 18 H 4.604718 6.007225 4.933213 2.709157 1.080995 19 H 4.037752 5.929041 5.610085 4.023118 1.081590 11 12 13 14 15 11 H 0.000000 12 H 2.494833 0.000000 13 S 5.138041 6.104209 0.000000 14 O 4.208219 5.632617 1.417810 0.000000 15 O 6.432099 7.399421 1.415274 2.593103 0.000000 16 H 4.937417 6.013443 2.727239 3.061125 2.938986 17 H 5.614096 5.940051 3.146877 3.986922 3.259340 18 H 3.713126 5.562834 3.170340 2.472647 3.861774 19 H 2.426483 4.756957 4.201078 3.054199 5.226622 16 17 18 19 16 H 0.000000 17 H 1.795132 0.000000 18 H 2.109986 3.733405 0.000000 19 H 3.745515 5.103218 1.799282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257896 0.6449038 0.5674502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8836374462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967563892419E-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 -0.000124153 -0.000118276 -0.000383146 2 6 0.000037253 0.000043776 0.000019538 3 6 0.000456092 0.000157068 0.000499440 4 6 0.000689805 0.000124681 0.000552078 5 6 0.000645205 -0.000067713 0.000353806 6 6 0.000190089 -0.000159918 -0.000155686 7 1 -0.000046870 -0.000010657 -0.000067336 8 1 -0.000014751 0.000008972 -0.000005755 9 6 0.000724186 0.000297898 0.001071407 10 6 0.001069371 0.000241878 0.000986536 11 1 0.000078679 -0.000012998 0.000049016 12 1 0.000005502 -0.000024603 -0.000032116 13 16 -0.002314450 0.000257398 -0.001779211 14 8 -0.001613687 0.000212886 -0.001236270 15 8 -0.000109714 -0.001055341 -0.000262947 16 1 0.000063701 0.000040898 0.000073498 17 1 0.000059299 0.000029904 0.000116958 18 1 0.000082003 0.000028692 0.000071951 19 1 0.000122438 0.000005454 0.000128238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314450 RMS 0.000593514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230381 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.76940 # 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 2.757135 -1.156063 -0.473395 2 6 0 1.623521 -1.555649 0.136220 3 6 0 0.675901 -0.597438 0.728514 4 6 0 1.005593 0.844589 0.603307 5 6 0 2.251037 1.195762 -0.096493 6 6 0 3.078873 0.259260 -0.599414 7 1 0 3.466507 -1.868733 -0.892978 8 1 0 1.371012 -2.611307 0.232939 9 6 0 -0.444744 -1.040458 1.331370 10 6 0 0.200631 1.818270 1.067249 11 1 0 2.471107 2.260103 -0.189261 12 1 0 4.002160 0.520339 -1.112886 13 16 0 -2.060850 -0.145478 -0.692870 14 8 0 -1.590657 1.191029 -0.709944 15 8 0 -3.230642 -0.746328 -0.171338 16 1 0 -1.130357 -0.408624 1.878417 17 1 0 -0.702521 -2.087293 1.407453 18 1 0 -0.728278 1.640728 1.590764 19 1 0 0.409224 2.871283 0.935648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467424 1.472062 0.000000 4 C 2.868762 2.522132 1.484525 0.000000 5 C 2.435010 2.831642 2.525323 1.471113 0.000000 6 C 1.456892 2.439898 2.876038 2.467314 1.347323 7 H 1.089567 2.133978 3.468848 3.956903 3.391591 8 H 2.130253 1.089738 2.187337 3.494842 3.921319 9 C 3.677305 2.443671 1.347423 2.487359 3.782421 10 C 4.213781 3.778196 2.485209 1.345831 2.438438 11 H 3.439874 3.922283 3.497229 2.186223 1.090805 12 H 2.183886 3.395279 3.962850 3.468411 2.134405 13 S 4.927721 4.031199 3.116795 3.473238 4.554883 14 O 4.946523 4.311749 3.225688 2.930045 3.890367 15 O 6.009376 4.930770 4.011606 4.590946 5.816023 16 H 4.604593 3.454672 2.149534 2.785450 4.231803 17 H 4.046480 2.703544 2.140251 3.487153 4.665170 18 H 4.922489 4.226522 2.779313 2.148306 3.452702 19 H 4.870072 4.659542 3.485117 2.138596 2.695359 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492027 0.000000 9 C 4.222922 4.575112 2.640282 0.000000 10 C 3.673222 5.301172 4.656932 2.942548 0.000000 11 H 2.130957 4.305035 5.011895 4.659207 2.632318 12 H 1.088244 2.458242 4.305972 5.308996 4.570475 13 S 5.156482 5.793214 4.326097 2.740499 3.473991 14 O 4.762869 5.913590 4.911036 3.234132 2.600107 15 O 6.403471 6.828789 4.981647 3.178973 4.459248 16 H 4.929841 5.562706 3.717022 1.080989 2.718194 17 H 4.881881 4.766607 2.440003 1.080787 4.023039 18 H 4.604317 6.006789 4.932596 2.708585 1.080953 19 H 4.038082 5.929469 5.610492 4.023378 1.081511 11 12 13 14 15 11 H 0.000000 12 H 2.494792 0.000000 13 S 5.155490 6.113904 0.000000 14 O 4.232252 5.647282 1.416906 0.000000 15 O 6.445843 7.402999 1.414719 2.594802 0.000000 16 H 4.936389 6.012787 2.747104 3.077398 2.954105 17 H 5.614380 5.940192 3.166553 4.002443 3.268358 18 H 3.713244 5.562557 3.190809 2.497836 3.881349 19 H 2.426999 4.757376 4.225420 3.087191 5.249871 16 17 18 19 16 H 0.000000 17 H 1.795210 0.000000 18 H 2.108141 3.732614 0.000000 19 H 3.743917 5.103533 1.799264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145210 0.6413894 0.5654538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5077081945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995801561851E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-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 -0.000111242 -0.000351868 2 6 0.000027773 0.000045011 0.000017299 3 6 0.000424933 0.000152571 0.000458900 4 6 0.000650766 0.000117205 0.000512469 5 6 0.000614464 -0.000068864 0.000334707 6 6 0.000183589 -0.000153351 -0.000133021 7 1 -0.000045284 -0.000009413 -0.000061592 8 1 -0.000014970 0.000009175 -0.000005382 9 6 0.000647788 0.000292212 0.000948219 10 6 0.000989015 0.000226637 0.000883986 11 1 0.000075154 -0.000013563 0.000046726 12 1 0.000006107 -0.000023613 -0.000027958 13 16 -0.002127223 0.000214653 -0.001619433 14 8 -0.001529135 0.000208276 -0.001103531 15 8 -0.000081432 -0.000987139 -0.000249699 16 1 0.000059201 0.000038837 0.000068919 17 1 0.000050896 0.000029006 0.000101339 18 1 0.000077538 0.000027495 0.000068631 19 1 0.000111465 0.000006107 0.000111292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127223 RMS 0.000545548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307621 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.03868 # 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 2.755690 -1.157456 -0.477539 2 6 0 1.623843 -1.555190 0.136365 3 6 0 0.680720 -0.595623 0.734001 4 6 0 1.013214 0.846166 0.609432 5 6 0 2.258335 1.195074 -0.092474 6 6 0 3.081237 0.257351 -0.601002 7 1 0 3.461063 -1.871044 -0.902204 8 1 0 1.368866 -2.610355 0.232085 9 6 0 -0.437093 -1.036921 1.342514 10 6 0 0.212467 1.820868 1.077673 11 1 0 2.481778 2.258927 -0.182581 12 1 0 4.003591 0.516868 -1.116976 13 16 0 -2.070064 -0.144397 -0.700081 14 8 0 -1.604437 1.192799 -0.719582 15 8 0 -3.231660 -0.755368 -0.173415 16 1 0 -1.122529 -0.402775 1.886883 17 1 0 -0.695905 -2.083261 1.421004 18 1 0 -0.717598 1.644265 1.599384 19 1 0 0.424934 2.873611 0.950786 --------------------------------------------------------------------- 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 2.869186 2.522533 1.484865 0.000000 5 C 2.435166 2.831766 2.525574 1.471303 0.000000 6 C 1.457018 2.439880 2.876157 2.467503 1.347254 7 H 1.089540 2.133954 3.469030 3.957301 3.391650 8 H 2.130203 1.089747 2.187376 3.495199 3.921452 9 C 3.677089 2.443534 1.347048 2.487331 3.782370 10 C 4.213915 3.778335 2.485316 1.345545 2.438532 11 H 3.440015 3.922406 3.497483 2.186289 1.090794 12 H 2.183917 3.395215 3.962981 3.468612 2.134359 13 S 4.935962 4.041650 3.134807 3.493229 4.571478 14 O 4.959132 4.325030 3.245504 2.956100 3.913345 15 O 6.008538 4.930678 4.019408 4.603989 5.826733 16 H 4.604413 3.454697 2.148961 2.784445 4.230983 17 H 4.046615 2.703774 2.140126 3.487303 4.665365 18 H 4.922091 4.226025 2.778719 2.147715 3.452583 19 H 4.870527 4.659929 3.485398 2.138488 2.695781 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492083 0.000000 9 C 4.222682 4.574946 2.640121 0.000000 10 C 3.673198 5.301273 4.657039 2.942622 0.000000 11 H 2.130901 4.305057 5.012029 4.659220 2.632472 12 H 1.088262 2.458167 4.305957 5.308768 4.570506 13 S 5.167894 5.797890 4.333143 2.763221 3.497517 14 O 4.779609 5.922817 4.920384 3.253703 2.631679 15 O 6.407894 6.824104 4.976972 3.191695 4.479310 16 H 4.929198 5.562744 3.717367 1.080879 2.716914 17 H 4.881986 4.766835 2.440213 1.080728 4.023088 18 H 4.603953 6.006375 4.932001 2.708029 1.080921 19 H 4.038417 5.929873 5.610831 4.023530 1.081439 11 12 13 14 15 11 H 0.000000 12 H 2.494751 0.000000 13 S 5.173301 6.123754 0.000000 14 O 4.257011 5.662577 1.416080 0.000000 15 O 6.459832 7.406601 1.414202 2.596442 0.000000 16 H 4.935420 6.012155 2.767122 3.093825 2.969441 17 H 5.614602 5.940310 3.185359 4.017475 3.276511 18 H 3.713383 5.562307 3.211856 2.523471 3.901482 19 H 2.427542 4.757800 4.249559 3.119872 5.272949 16 17 18 19 16 H 0.000000 17 H 1.795295 0.000000 18 H 2.106419 3.731855 0.000000 19 H 3.742409 5.103721 1.799263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035247 0.6378892 0.5634310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1349980516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102177373540E-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 -0.000114857 -0.000104399 -0.000319758 2 6 0.000018406 0.000045672 0.000013550 3 6 0.000393596 0.000147427 0.000418818 4 6 0.000611674 0.000110501 0.000473577 5 6 0.000582195 -0.000069188 0.000313074 6 6 0.000177670 -0.000146913 -0.000111630 7 1 -0.000043192 -0.000008318 -0.000055739 8 1 -0.000015199 0.000009342 -0.000005343 9 6 0.000580546 0.000283813 0.000840772 10 6 0.000918240 0.000213024 0.000796616 11 1 0.000071294 -0.000013932 0.000043845 12 1 0.000006708 -0.000022643 -0.000024078 13 16 -0.001955812 0.000177643 -0.001475690 14 8 -0.001450135 0.000202443 -0.000987053 15 8 -0.000055660 -0.000921953 -0.000236206 16 1 0.000055066 0.000036688 0.000064475 17 1 0.000043762 0.000027957 0.000087994 18 1 0.000073504 0.000026396 0.000065339 19 1 0.000102194 0.000006440 0.000097437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955812 RMS 0.000502121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.30795 # 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 2.754215 -1.158874 -0.481613 2 6 0 1.624062 -1.554685 0.136472 3 6 0 0.685557 -0.593711 0.739426 4 6 0 1.020991 0.847760 0.615560 5 6 0 2.265806 1.194331 -0.088401 6 6 0 3.083732 0.255355 -0.602457 7 1 0 3.455521 -1.873418 -0.911308 8 1 0 1.366503 -2.609328 0.231143 9 6 0 -0.429653 -1.033205 1.353263 10 6 0 0.224398 1.823542 1.087907 11 1 0 2.492736 2.257658 -0.175818 12 1 0 4.005219 0.513254 -1.120819 13 16 0 -2.079246 -0.143404 -0.707231 14 8 0 -1.618613 1.194687 -0.728954 15 8 0 -3.232530 -0.764558 -0.175525 16 1 0 -1.114591 -0.396840 1.895475 17 1 0 -0.689715 -2.079025 1.433804 18 1 0 -0.706553 1.648001 1.608341 19 1 0 0.440604 2.875959 0.965271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467730 1.472350 0.000000 4 C 2.869570 2.522887 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 1.089514 2.133934 3.469189 3.957660 3.391708 8 H 2.130160 1.089757 2.187407 3.495513 3.921565 9 C 3.676898 2.443413 1.346716 2.487288 3.782302 10 C 4.214044 3.778453 2.485401 1.345296 2.438637 11 H 3.440142 3.922510 3.497695 2.186350 1.090781 12 H 2.183943 3.395153 3.963084 3.468793 2.134318 13 S 4.944131 4.051918 3.152734 3.513353 4.588242 14 O 4.972128 4.338543 3.265533 2.982547 3.936879 15 O 6.007520 4.930328 4.027125 4.617123 5.837511 16 H 4.604226 3.454695 2.148428 2.783509 4.230209 17 H 4.046746 2.703991 2.140021 3.487421 4.665519 18 H 4.921724 4.225561 2.778175 2.147186 3.452487 19 H 4.870950 4.660268 3.485631 2.138397 2.696194 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492138 0.000000 9 C 4.222452 4.574802 2.639980 0.000000 10 C 3.673191 5.301370 4.657121 2.942652 0.000000 11 H 2.130849 4.305078 5.012142 4.659209 2.632644 12 H 1.088278 2.458102 4.305942 5.308550 4.570550 13 S 5.179414 5.802434 4.339875 2.785415 3.521104 14 O 4.796915 5.932399 4.929831 3.273035 2.663294 15 O 6.412305 6.819162 4.971887 3.203979 4.499431 16 H 4.928584 5.562754 3.717651 1.080784 2.715723 17 H 4.882068 4.767054 2.440419 1.080675 4.023093 18 H 4.603624 6.005987 4.931438 2.707509 1.080896 19 H 4.038746 5.930250 5.611115 4.023612 1.081373 11 12 13 14 15 11 H 0.000000 12 H 2.494710 0.000000 13 S 5.191389 6.133757 0.000000 14 O 4.282412 5.678503 1.415324 0.000000 15 O 6.473984 7.410223 1.413721 2.598010 0.000000 16 H 4.934513 6.011552 2.787269 3.110406 2.984949 17 H 5.614775 5.940405 3.203351 4.032067 3.283850 18 H 3.713536 5.562082 3.233464 2.549568 3.922140 19 H 2.428091 4.758218 4.273577 3.152372 5.295913 16 17 18 19 16 H 0.000000 17 H 1.795385 0.000000 18 H 2.104831 3.731149 0.000000 19 H 3.741005 5.103823 1.799274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927945 0.6344073 0.5613843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7656089226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104570441784E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-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 -0.000107604 -0.000097861 -0.000288149 2 6 0.000009599 0.000045828 0.000009209 3 6 0.000363058 0.000141827 0.000380483 4 6 0.000573364 0.000104398 0.000436298 5 6 0.000549222 -0.000068804 0.000290141 6 6 0.000172051 -0.000140678 -0.000092084 7 1 -0.000040772 -0.000007377 -0.000050020 8 1 -0.000015387 0.000009478 -0.000005487 9 6 0.000521604 0.000273770 0.000747470 10 6 0.000855385 0.000200248 0.000722134 11 1 0.000067245 -0.000014100 0.000040617 12 1 0.000007264 -0.000021701 -0.000020541 13 16 -0.001800177 0.000146477 -0.001347184 14 8 -0.001375869 0.000195667 -0.000885179 15 8 -0.000032107 -0.000860346 -0.000222820 16 1 0.000051311 0.000034524 0.000060229 17 1 0.000037722 0.000026853 0.000076646 18 1 0.000069843 0.000025298 0.000062170 19 1 0.000094245 0.000006500 0.000086067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800177 RMS 0.000462950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631706 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.57723 # 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 2.752732 -1.160316 -0.485579 2 6 0 1.624173 -1.554136 0.136530 3 6 0 0.690387 -0.591712 0.744759 4 6 0 1.028893 0.849370 0.621663 5 6 0 2.273414 1.193537 -0.084316 6 6 0 3.086355 0.253276 -0.603769 7 1 0 3.449934 -1.875851 -0.920211 8 1 0 1.363918 -2.608226 0.230087 9 6 0 -0.422413 -1.029334 1.363640 10 6 0 0.236439 1.826287 1.097993 11 1 0 2.503912 2.256301 -0.169061 12 1 0 4.007048 0.509505 -1.124398 13 16 0 -2.088389 -0.142490 -0.714322 14 8 0 -1.633172 1.196687 -0.738076 15 8 0 -3.233241 -0.773878 -0.177657 16 1 0 -1.106557 -0.390830 1.904176 17 1 0 -0.683918 -2.074610 1.445912 18 1 0 -0.695151 1.651919 1.617637 19 1 0 0.456282 2.878331 0.979222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472467 0.000000 4 C 2.869920 2.523203 1.485415 0.000000 5 C 2.435443 2.831960 2.525956 1.471628 0.000000 6 C 1.457229 2.439827 2.876316 2.467825 1.347143 7 H 1.089489 2.133918 3.469328 3.957985 3.391764 8 H 2.130123 1.089766 2.187432 3.495789 3.921662 9 C 3.676725 2.443304 1.346421 2.487237 3.782224 10 C 4.214170 3.778555 2.485470 1.345080 2.438749 11 H 3.440257 3.922596 3.497873 2.186407 1.090769 12 H 2.183965 3.395092 3.963164 3.468955 2.134282 13 S 4.952246 4.061996 3.170538 3.533566 4.605128 14 O 4.985517 4.352271 3.285742 3.009337 3.960913 15 O 6.006331 4.929704 4.034711 4.630295 5.848306 16 H 4.604036 3.454670 2.147932 2.782640 4.229483 17 H 4.046869 2.704193 2.139934 3.487516 4.665640 18 H 4.921390 4.225131 2.777681 2.146713 3.452410 19 H 4.871344 4.660565 3.485825 2.138320 2.696592 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492192 0.000000 9 C 4.222232 4.574674 2.639853 0.000000 10 C 3.673198 5.301464 4.657185 2.942655 0.000000 11 H 2.130803 4.305097 5.012237 4.659178 2.632826 12 H 1.088294 2.458047 4.305928 5.308341 4.570605 13 S 5.191033 5.806888 4.346284 2.807115 3.544770 14 O 4.814769 5.942360 4.939358 3.292160 2.694994 15 O 6.416690 6.813997 4.966382 3.215837 4.519604 16 H 4.927999 5.562739 3.717885 1.080703 2.714622 17 H 4.882132 4.767261 2.440617 1.080628 4.023071 18 H 4.603329 6.005628 4.930912 2.707031 1.080876 19 H 4.039066 5.930602 5.611355 4.023646 1.081312 11 12 13 14 15 11 H 0.000000 12 H 2.494671 0.000000 13 S 5.209677 6.143909 0.000000 14 O 4.308367 5.695046 1.414632 0.000000 15 O 6.488218 7.413850 1.413275 2.599503 0.000000 16 H 4.933670 6.010976 2.807525 3.127144 3.000589 17 H 5.614907 5.940481 3.220596 4.046267 3.290429 18 H 3.713700 5.561883 3.255618 2.576141 3.943282 19 H 2.428633 4.758623 4.297534 3.184785 5.318795 16 17 18 19 16 H 0.000000 17 H 1.795479 0.000000 18 H 2.103375 3.730501 0.000000 19 H 3.739708 5.103869 1.799293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823222 0.6309470 0.5593169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3996576650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106779731302E-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=1.87D-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 -0.000099594 -0.000091662 -0.000258011 2 6 0.000001683 0.000045554 0.000005022 3 6 0.000334055 0.000135879 0.000344809 4 6 0.000536415 0.000098721 0.000401330 5 6 0.000516216 -0.000067837 0.000266911 6 6 0.000166430 -0.000134686 -0.000074802 7 1 -0.000038180 -0.000006578 -0.000044613 8 1 -0.000015482 0.000009589 -0.000005685 9 6 0.000470041 0.000262714 0.000666661 10 6 0.000798979 0.000187891 0.000658273 11 1 0.000063128 -0.000014083 0.000037240 12 1 0.000007718 -0.000020783 -0.000017405 13 16 -0.001659551 0.000120896 -0.001232838 14 8 -0.001305692 0.000188199 -0.000796093 15 8 -0.000010508 -0.000802441 -0.000209836 16 1 0.000047915 0.000032395 0.000056212 17 1 0.000032626 0.000025734 0.000067029 18 1 0.000066492 0.000024156 0.000059138 19 1 0.000087311 0.000006341 0.000076658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659551 RMS 0.000427668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84650 # 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 2.751255 -1.161781 -0.489411 2 6 0 1.624177 -1.553547 0.136533 3 6 0 0.695192 -0.589635 0.749985 4 6 0 1.036894 0.850993 0.627721 5 6 0 2.281124 1.192695 -0.080257 6 6 0 3.089100 0.251121 -0.604936 7 1 0 3.444343 -1.878336 -0.928855 8 1 0 1.361115 -2.607053 0.228909 9 6 0 -0.415359 -1.025327 1.373676 10 6 0 0.248592 1.829091 1.107966 11 1 0 2.515239 2.254860 -0.162385 12 1 0 4.009071 0.505630 -1.127713 13 16 0 -2.097489 -0.141646 -0.721361 14 8 0 -1.648096 1.198793 -0.746962 15 8 0 -3.233779 -0.783311 -0.179803 16 1 0 -1.098440 -0.384759 1.912973 17 1 0 -0.678484 -2.070039 1.457392 18 1 0 -0.683406 1.655997 1.627270 19 1 0 0.472000 2.880720 0.992734 --------------------------------------------------------------------- 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 2.870240 2.523486 1.485638 0.000000 5 C 2.435566 2.832035 2.526100 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467962 1.347098 7 H 1.089465 2.133904 3.469451 3.958280 3.391818 8 H 2.130091 1.089775 2.187452 3.496034 3.921745 9 C 3.676569 2.443204 1.346158 2.487180 3.782137 10 C 4.214291 3.778645 2.485526 1.344891 2.438865 11 H 3.440361 3.922666 3.498020 2.186462 1.090757 12 H 2.183984 3.395033 3.963225 3.469101 2.134250 13 S 4.960322 4.071884 3.188199 3.553830 4.622091 14 O 4.999293 4.366201 3.306104 3.036428 3.985387 15 O 6.004976 4.928800 4.042131 4.643457 5.859067 16 H 4.603843 3.454627 2.147471 2.781835 4.228804 17 H 4.046985 2.704382 2.139861 3.487593 4.665734 18 H 4.921088 4.224738 2.777234 2.146291 3.452353 19 H 4.871711 4.660828 3.485987 2.138254 2.696974 6 7 8 9 10 6 C 0.000000 7 H 2.183050 0.000000 8 H 3.442439 2.492245 0.000000 9 C 4.222020 4.574558 2.639737 0.000000 10 C 3.673215 5.301555 4.657234 2.942641 0.000000 11 H 2.130760 4.305116 5.012316 4.659133 2.633013 12 H 1.088309 2.457999 4.305913 5.308141 4.570668 13 S 5.202741 5.811286 4.352377 2.828362 3.568521 14 O 4.833144 5.952709 4.948953 3.311111 2.726805 15 O 6.421026 6.808632 4.960456 3.227283 4.539813 16 H 4.927444 5.562701 3.718074 1.080634 2.713607 17 H 4.882178 4.767455 2.440803 1.080586 4.023032 18 H 4.603067 6.005298 4.930424 2.706595 1.080861 19 H 4.039375 5.930931 5.611560 4.023646 1.081255 11 12 13 14 15 11 H 0.000000 12 H 2.494633 0.000000 13 S 5.228093 6.154199 0.000000 14 O 4.334786 5.712179 1.413996 0.000000 15 O 6.502461 7.417464 1.412861 2.600922 0.000000 16 H 4.932887 6.010427 2.827883 3.144044 3.016327 17 H 5.615006 5.940539 3.237165 4.060121 3.296302 18 H 3.713871 5.561710 3.278295 2.603198 3.964863 19 H 2.429162 4.759014 4.321469 3.217178 5.341607 16 17 18 19 16 H 0.000000 17 H 1.795574 0.000000 18 H 2.102038 3.729910 0.000000 19 H 3.738512 5.103874 1.799318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720964 0.6275113 0.5572321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0372647834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108823438588E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-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 -0.000091426 -0.000085838 -0.000230001 2 6 -0.000005045 0.000044902 0.000001531 3 6 0.000307054 0.000129660 0.000312377 4 6 0.000501167 0.000093336 0.000369031 5 6 0.000483728 -0.000066442 0.000244169 6 6 0.000160505 -0.000128873 -0.000060034 7 1 -0.000035551 -0.000005895 -0.000039626 8 1 -0.000015449 0.000009664 -0.000005832 9 6 0.000424968 0.000251025 0.000596805 10 6 0.000747759 0.000175758 0.000603006 11 1 0.000059039 -0.000013908 0.000033870 12 1 0.000008024 -0.000019883 -0.000014704 13 16 -0.001532783 0.000100409 -0.001131455 14 8 -0.001239061 0.000180275 -0.000717962 15 8 0.000009355 -0.000748097 -0.000197475 16 1 0.000044845 0.000030310 0.000052434 17 1 0.000028336 0.000024619 0.000058888 18 1 0.000063380 0.000022956 0.000056206 19 1 0.000081155 0.000006023 0.000068772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532783 RMS 0.000395875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095017 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11578 # 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 2.749798 -1.163265 -0.493093 2 6 0 1.624080 -1.552921 0.136486 3 6 0 0.699961 -0.587493 0.755097 4 6 0 1.044971 0.852623 0.633724 5 6 0 2.288904 1.191806 -0.076251 6 6 0 3.091952 0.248895 -0.605967 7 1 0 3.438779 -1.880868 -0.937206 8 1 0 1.358109 -2.605815 0.227616 9 6 0 -0.408477 -1.021206 1.383400 10 6 0 0.260855 1.831942 1.117852 11 1 0 2.526662 2.253342 -0.155847 12 1 0 4.011270 0.501639 -1.130777 13 16 0 -2.106545 -0.140859 -0.728358 14 8 0 -1.663362 1.200997 -0.755625 15 8 0 -3.234132 -0.792840 -0.181955 16 1 0 -1.090249 -0.378640 1.921857 17 1 0 -0.673377 -2.065334 1.468307 18 1 0 -0.671339 1.660208 1.637232 19 1 0 0.487770 2.883118 1.005881 --------------------------------------------------------------------- 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 2.523738 1.485833 0.000000 5 C 2.435681 2.832097 2.526219 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469558 3.958549 3.391870 8 H 2.130063 1.089784 2.187469 3.496251 3.921816 9 C 3.676426 2.443113 1.345922 2.487119 3.782045 10 C 4.214410 3.778725 2.485572 1.344725 2.438983 11 H 3.440455 3.922722 3.498142 2.186513 1.090744 12 H 2.184000 3.394974 3.963269 3.469233 2.134221 13 S 4.968373 4.081597 3.205713 3.574119 4.639096 14 O 5.013446 4.380319 3.326600 3.063776 4.010241 15 O 6.003452 4.927611 4.049360 4.656566 5.869746 16 H 4.603649 3.454572 2.147044 2.781090 4.228169 17 H 4.047092 2.704556 2.139800 3.487654 4.665805 18 H 4.920819 4.224379 2.776829 2.145913 3.452312 19 H 4.872054 4.661061 3.486124 2.138196 2.697337 6 7 8 9 10 6 C 0.000000 7 H 2.183093 0.000000 8 H 3.442447 2.492297 0.000000 9 C 4.221817 4.574452 2.639630 0.000000 10 C 3.673242 5.301643 4.657271 2.942614 0.000000 11 H 2.130721 4.305133 5.012381 4.659075 2.633204 12 H 1.088324 2.457957 4.305899 5.307947 4.570739 13 S 5.214524 5.815657 4.358179 2.849204 3.592356 14 O 4.852000 5.963447 4.958615 3.329917 2.758735 15 O 6.425289 6.803084 4.954120 3.238335 4.560035 16 H 4.926916 5.562646 3.718228 1.080574 2.712670 17 H 4.882211 4.767636 2.440977 1.080549 4.022981 18 H 4.602837 6.004999 4.929972 2.706198 1.080849 19 H 4.039672 5.931239 5.611735 4.023621 1.081202 11 12 13 14 15 11 H 0.000000 12 H 2.494597 0.000000 13 S 5.246577 6.164609 0.000000 14 O 4.361589 5.729859 1.413412 0.000000 15 O 6.516644 7.421037 1.412475 2.602269 0.000000 16 H 4.932162 6.009905 2.848339 3.161111 3.032132 17 H 5.615077 5.940582 3.253139 4.073680 3.301526 18 H 3.714047 5.561563 3.301465 2.630731 3.986827 19 H 2.429672 4.759391 4.345400 3.249585 5.364343 16 17 18 19 16 H 0.000000 17 H 1.795669 0.000000 18 H 2.100808 3.729370 0.000000 19 H 3.737408 5.103850 1.799347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621033 0.6241026 0.5551335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6785397792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110717585030E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-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 -0.000083527 -0.000080379 -0.000204484 2 6 -0.000010441 0.000043918 -0.000000928 3 6 0.000282303 0.000123219 0.000283440 4 6 0.000467818 0.000088118 0.000339552 5 6 0.000452130 -0.000064747 0.000222433 6 6 0.000154075 -0.000123190 -0.000047839 7 1 -0.000032989 -0.000005303 -0.000035115 8 1 -0.000015263 0.000009697 -0.000005866 9 6 0.000385595 0.000238913 0.000536513 10 6 0.000700660 0.000163792 0.000554546 11 1 0.000055050 -0.000013611 0.000030623 12 1 0.000008156 -0.000018994 -0.000012434 13 16 -0.001418571 0.000084422 -0.001041799 14 8 -0.001175522 0.000172101 -0.000649028 15 8 0.000027683 -0.000697040 -0.000185911 16 1 0.000042070 0.000028277 0.000048907 17 1 0.000024735 0.000023510 0.000052000 18 1 0.000060443 0.000021701 0.000053330 19 1 0.000075594 0.000005595 0.000062059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418571 RMS 0.000367164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376476 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.38506 # 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 2.748366 -1.164768 -0.496619 2 6 0 1.623891 -1.552263 0.136401 3 6 0 0.704690 -0.585295 0.760103 4 6 0 1.053106 0.854255 0.639665 5 6 0 2.296724 1.190875 -0.072319 6 6 0 3.094896 0.246605 -0.606876 7 1 0 3.433259 -1.883439 -0.945250 8 1 0 1.354923 -2.604517 0.226231 9 6 0 -0.401748 -1.016991 1.392848 10 6 0 0.273217 1.834825 1.127668 11 1 0 2.538129 2.251754 -0.149486 12 1 0 4.013619 0.497544 -1.133619 13 16 0 -2.115560 -0.140115 -0.735325 14 8 0 -1.678943 1.203296 -0.764074 15 8 0 -3.234287 -0.802447 -0.184110 16 1 0 -1.081991 -0.372487 1.930822 17 1 0 -0.668563 -2.060519 1.478724 18 1 0 -0.658975 1.664522 1.647503 19 1 0 0.503591 2.885515 1.018716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523965 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347025 7 H 1.089420 2.133884 3.469653 3.958794 3.391920 8 H 2.130040 1.089794 2.187482 3.496444 3.921876 9 C 3.676294 2.443028 1.345709 2.487056 3.781949 10 C 4.214526 3.778796 2.485610 1.344579 2.439103 11 H 3.440541 3.922768 3.498242 2.186562 1.090732 12 H 2.184014 3.394917 3.963299 3.469354 2.134197 13 S 4.976411 4.091157 3.223088 3.594415 4.656110 14 O 5.027954 4.394618 3.347219 3.091343 4.035419 15 O 6.001756 4.926140 4.056382 4.669584 5.880299 16 H 4.603457 3.454507 2.146648 2.780400 4.227575 17 H 4.047191 2.704718 2.139749 3.487703 4.665857 18 H 4.920581 4.224052 2.776461 2.145575 3.452287 19 H 4.872376 4.661269 3.486237 2.138145 2.697683 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 C 4.221622 4.574354 2.639531 0.000000 10 C 3.673277 5.301730 4.657299 2.942576 0.000000 11 H 2.130684 4.305150 5.012434 4.659009 2.633397 12 H 1.088339 2.457921 4.305884 5.307760 4.570815 13 S 5.226366 5.820021 4.363728 2.869701 3.616267 14 O 4.871294 5.974560 4.968348 3.348614 2.790778 15 O 6.429448 6.797357 4.947392 3.249016 4.580235 16 H 4.926416 5.562576 3.718351 1.080524 2.711802 17 H 4.882230 4.767804 2.441141 1.080516 4.022921 18 H 4.602636 6.004729 4.929553 2.705832 1.080839 19 H 4.039958 5.931529 5.611885 4.023577 1.081154 11 12 13 14 15 11 H 0.000000 12 H 2.494562 0.000000 13 S 5.265080 6.175118 0.000000 14 O 4.388699 5.748036 1.412874 0.000000 15 O 6.530707 7.424534 1.412116 2.603547 0.000000 16 H 4.931490 6.009409 2.868902 3.178349 3.047980 17 H 5.615126 5.940610 3.268603 4.086991 3.306162 18 H 3.714228 5.561440 3.325089 2.658714 4.009111 19 H 2.430164 4.759754 4.369330 3.282020 5.386983 16 17 18 19 16 H 0.000000 17 H 1.795764 0.000000 18 H 2.099671 3.728875 0.000000 19 H 3.736387 5.103803 1.799377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523262 0.6207230 0.5530248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3235722320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112476120058E-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=6.11D-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 -0.000076192 -0.000075283 -0.000181586 2 6 -0.000014443 0.000042635 -0.000002234 3 6 0.000259857 0.000116575 0.000258019 4 6 0.000436408 0.000082996 0.000312827 5 6 0.000421710 -0.000062879 0.000202028 6 6 0.000147019 -0.000117566 -0.000038117 7 1 -0.000030560 -0.000004777 -0.000031086 8 1 -0.000014915 0.000009676 -0.000005749 9 6 0.000351244 0.000226512 0.000484572 10 6 0.000656832 0.000152002 0.000511408 11 1 0.000051205 -0.000013227 0.000027565 12 1 0.000008103 -0.000018108 -0.000010581 13 16 -0.001315590 0.000072346 -0.000962642 14 8 -0.001114700 0.000163841 -0.000587681 15 8 0.000044631 -0.000648956 -0.000175267 16 1 0.000039559 0.000026295 0.000045637 17 1 0.000021727 0.000022410 0.000046188 18 1 0.000057615 0.000020404 0.000050456 19 1 0.000070489 0.000005104 0.000056244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315590 RMS 0.000341153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006701822 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.65434 # 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 2.746961 -1.166288 -0.499989 2 6 0 1.623625 -1.551580 0.136295 3 6 0 0.709381 -0.583057 0.765014 4 6 0 1.061283 0.855881 0.645545 5 6 0 2.304561 1.189901 -0.068474 6 6 0 3.097911 0.244257 -0.607683 7 1 0 3.427795 -1.886043 -0.952987 8 1 0 1.351588 -2.603167 0.224786 9 6 0 -0.395150 -1.012705 1.402061 10 6 0 0.285661 1.837723 1.137421 11 1 0 2.549601 2.250100 -0.143327 12 1 0 4.016088 0.493357 -1.136277 13 16 0 -2.124537 -0.139398 -0.742280 14 8 0 -1.694813 1.205685 -0.772311 15 8 0 -3.234232 -0.812117 -0.186265 16 1 0 -1.073668 -0.366318 1.939870 17 1 0 -0.664000 -2.055616 1.488711 18 1 0 -0.646349 1.668911 1.658051 19 1 0 0.519448 2.887899 1.031271 --------------------------------------------------------------------- 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 2.871049 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472118 0.000000 6 C 1.457532 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133877 3.469737 3.959019 3.391968 8 H 2.130020 1.089802 2.187492 3.496616 3.921929 9 C 3.676172 2.442950 1.345516 2.486991 3.781850 10 C 4.214640 3.778859 2.485639 1.344450 2.439224 11 H 3.440620 3.922804 3.498324 2.186608 1.090719 12 H 2.184025 3.394861 3.963318 3.469465 2.134175 13 S 4.984445 4.100594 3.240349 3.614704 4.673110 14 O 5.042794 4.409094 3.367954 3.119094 4.060866 15 O 5.999878 4.924392 4.063187 4.682476 5.890686 16 H 4.603267 3.454435 2.146282 2.779760 4.227020 17 H 4.047281 2.704868 2.139706 3.487742 4.665893 18 H 4.920370 4.223753 2.776126 2.145273 3.452276 19 H 4.872679 4.661455 3.486331 2.138099 2.698011 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 C 4.221433 4.574263 2.639439 0.000000 10 C 3.673319 5.301815 4.657317 2.942529 0.000000 11 H 2.130651 4.305165 5.012478 4.658935 2.633590 12 H 1.088352 2.457891 4.305869 5.307580 4.570898 13 S 5.238251 5.824393 4.369075 2.889920 3.640239 14 O 4.890976 5.986028 4.978163 3.367235 2.822911 15 O 6.433472 6.791450 4.940301 3.259356 4.600375 16 H 4.925942 5.562495 3.718450 1.080482 2.710996 17 H 4.882239 4.767959 2.441293 1.080487 4.022853 18 H 4.602464 6.004487 4.929163 2.705493 1.080831 19 H 4.040233 5.931803 5.612012 4.023516 1.081108 11 12 13 14 15 11 H 0.000000 12 H 2.494530 0.000000 13 S 5.283560 6.185700 0.000000 14 O 4.416047 5.766651 1.412378 0.000000 15 O 6.544597 7.427916 1.411782 2.604763 0.000000 16 H 4.930866 6.008938 2.889592 3.195769 3.063857 17 H 5.615155 5.940627 3.283654 4.100107 3.310276 18 H 3.714410 5.561341 3.349120 2.687101 4.031642 19 H 2.430636 4.760104 4.393252 3.314469 5.409495 16 17 18 19 16 H 0.000000 17 H 1.795856 0.000000 18 H 2.098614 3.728416 0.000000 19 H 3.735439 5.103738 1.799408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427464 0.6173737 0.5509095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9724227327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114111101104E-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 -0.000069564 -0.000070535 -0.000161260 2 6 -0.000017105 0.000041084 -0.000002402 3 6 0.000239685 0.000109759 0.000235959 4 6 0.000406896 0.000077890 0.000288654 5 6 0.000392609 -0.000060934 0.000183098 6 6 0.000139343 -0.000111955 -0.000030649 7 1 -0.000028311 -0.000004296 -0.000027525 8 1 -0.000014420 0.000009593 -0.000005479 9 6 0.000321336 0.000213904 0.000439938 10 6 0.000615581 0.000140450 0.000472380 11 1 0.000047535 -0.000012789 0.000024738 12 1 0.000007874 -0.000017221 -0.000009097 13 16 -0.001222624 0.000063560 -0.000892776 14 8 -0.001056284 0.000155679 -0.000532515 15 8 0.000060347 -0.000603531 -0.000165651 16 1 0.000037282 0.000024369 0.000042627 17 1 0.000019231 0.000021305 0.000041293 18 1 0.000054852 0.000019085 0.000047557 19 1 0.000065736 0.000004581 0.000051112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222624 RMS 0.000317491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007081899 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.92362 # 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 2.745582 -1.167823 -0.503208 2 6 0 1.623299 -1.550878 0.136189 3 6 0 0.714040 -0.580790 0.769853 4 6 0 1.069488 0.857493 0.651367 5 6 0 2.312392 1.188888 -0.064725 6 6 0 3.100975 0.241858 -0.608409 7 1 0 3.422390 -1.888674 -0.960429 8 1 0 1.348137 -2.601774 0.223320 9 6 0 -0.388659 -1.008367 1.411083 10 6 0 0.298167 1.840621 1.147110 11 1 0 2.561043 2.248386 -0.137386 12 1 0 4.018640 0.489091 -1.138793 13 16 0 -2.133481 -0.138691 -0.749242 14 8 0 -1.710946 1.208162 -0.780336 15 8 0 -3.233954 -0.821836 -0.188421 16 1 0 -1.065279 -0.360151 1.949009 17 1 0 -0.659645 -2.050648 1.498342 18 1 0 -0.633501 1.673348 1.668834 19 1 0 0.535320 2.890258 1.043563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871278 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457590 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496769 3.921973 9 C 3.676059 2.442877 1.345342 2.486925 3.781748 10 C 4.214751 3.778915 2.485660 1.344336 2.439345 11 H 3.440692 3.922832 3.498391 2.186652 1.090707 12 H 2.184035 3.394807 3.963326 3.469566 2.134155 13 S 4.992485 4.109946 3.257527 3.634983 4.690077 14 O 5.057939 4.423743 3.388804 3.146992 4.086529 15 O 5.997804 4.922375 4.069773 4.695211 5.900870 16 H 4.603082 3.454359 2.145942 2.779166 4.226501 17 H 4.047365 2.705007 2.139671 3.487772 4.665917 18 H 4.920185 4.223479 2.775819 2.145002 3.452277 19 H 4.872965 4.661622 3.486407 2.138057 2.698323 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 C 4.221251 4.574178 2.639354 0.000000 10 C 3.673367 5.301899 4.657328 2.942473 0.000000 11 H 2.130621 4.305180 5.012514 4.658856 2.633782 12 H 1.088366 2.457864 4.305855 5.307404 4.570985 13 S 5.250161 5.828786 4.374280 2.909939 3.664252 14 O 4.910997 5.997830 4.988079 3.385818 2.855099 15 O 6.437326 6.785356 4.932877 3.269389 4.620411 16 H 4.925492 5.562408 3.718528 1.080446 2.710244 17 H 4.882238 4.768102 2.441436 1.080461 4.022778 18 H 4.602317 6.004271 4.928800 2.705176 1.080825 19 H 4.040498 5.932061 5.612120 4.023443 1.081065 11 12 13 14 15 11 H 0.000000 12 H 2.494498 0.000000 13 S 5.301987 6.196326 0.000000 14 O 4.443573 5.785647 1.411920 0.000000 15 O 6.558266 7.431141 1.411470 2.605918 0.000000 16 H 4.930285 6.008491 2.910440 3.213381 3.079758 17 H 5.615170 5.940632 3.298395 4.113083 3.313943 18 H 3.714595 5.561264 3.373503 2.715828 4.054342 19 H 2.431089 4.760441 4.417147 3.346904 5.431837 16 17 18 19 16 H 0.000000 17 H 1.795946 0.000000 18 H 2.097628 3.727988 0.000000 19 H 3.734556 5.103658 1.799438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333437 0.6140561 0.5487910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6251188933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115632930663E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-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 -0.000063689 -0.000066104 -0.000143360 2 6 -0.000018547 0.000039286 -0.000001544 3 6 0.000221645 0.000102788 0.000216969 4 6 0.000379188 0.000072765 0.000266758 5 6 0.000364908 -0.000058976 0.000165659 6 6 0.000131128 -0.000106356 -0.000025113 7 1 -0.000026256 -0.000003845 -0.000024393 8 1 -0.000013794 0.000009441 -0.000005067 9 6 0.000295394 0.000201157 0.000401711 10 6 0.000576379 0.000129203 0.000436497 11 1 0.000044048 -0.000012322 0.000022152 12 1 0.000007491 -0.000016332 -0.000007936 13 16 -0.001138540 0.000057586 -0.000831074 14 8 -0.001000057 0.000147721 -0.000482342 15 8 0.000074926 -0.000560521 -0.000157118 16 1 0.000035224 0.000022500 0.000039891 17 1 0.000017184 0.000020192 0.000037194 18 1 0.000052115 0.000017764 0.000044617 19 1 0.000061253 0.000004055 0.000046499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138540 RMS 0.000295876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007535771 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.19290 # 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 2.744228 -1.169372 -0.506286 2 6 0 1.622928 -1.550164 0.136104 3 6 0 0.718677 -0.578509 0.774643 4 6 0 1.077710 0.859082 0.657133 5 6 0 2.320198 1.187835 -0.061078 6 6 0 3.104067 0.239413 -0.609079 7 1 0 3.417040 -1.891325 -0.967599 8 1 0 1.344607 -2.600349 0.221874 9 6 0 -0.382247 -1.004002 1.419963 10 6 0 0.310709 1.843505 1.156723 11 1 0 2.572427 2.246615 -0.131667 12 1 0 4.021241 0.484760 -1.141211 13 16 0 -2.142402 -0.137977 -0.756233 14 8 0 -1.727317 1.210728 -0.788141 15 8 0 -3.233440 -0.831588 -0.190582 16 1 0 -1.056814 -0.354004 1.958257 17 1 0 -0.655450 -2.045640 1.507695 18 1 0 -0.620476 1.677806 1.679800 19 1 0 0.551176 2.892581 1.055591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 1.472927 0.000000 4 C 2.871489 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 2.468482 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187504 3.496905 3.922012 9 C 3.675953 2.442809 1.345182 2.486858 3.781646 10 C 4.214860 3.778964 2.485674 1.344236 2.439466 11 H 3.440758 3.922853 3.498444 2.186694 1.090695 12 H 2.184042 3.394754 3.963327 3.469659 2.134138 13 S 5.000540 4.119253 3.274664 3.655250 4.706997 14 O 5.073364 4.438568 3.409772 3.175003 4.112362 15 O 5.995521 4.920100 4.076142 4.707759 5.910816 16 H 4.602903 3.454281 2.145627 2.778613 4.226014 17 H 4.047441 2.705137 2.139641 3.487794 4.665929 18 H 4.920023 4.223227 2.775536 2.144759 3.452288 19 H 4.873233 4.661769 3.486468 2.138019 2.698620 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 C 4.221075 4.574098 2.639273 0.000000 10 C 3.673421 5.301980 4.657330 2.942410 0.000000 11 H 2.130592 4.305194 5.012543 4.658772 2.633973 12 H 1.088379 2.457840 4.305841 5.307233 4.571076 13 S 5.262082 5.833207 4.379406 2.929843 3.688283 14 O 4.931306 6.009937 4.998114 3.404404 2.887291 15 O 6.440976 6.779062 4.925154 3.279159 4.640296 16 H 4.925067 5.562316 3.718590 1.080416 2.709542 17 H 4.882229 4.768235 2.441570 1.080439 4.022697 18 H 4.602191 6.004078 4.928459 2.704877 1.080819 19 H 4.040753 5.932304 5.612210 4.023358 1.081024 11 12 13 14 15 11 H 0.000000 12 H 2.494469 0.000000 13 S 5.320336 6.206972 0.000000 14 O 4.471220 5.804963 1.411495 0.000000 15 O 6.571673 7.434168 1.411177 2.607017 0.000000 16 H 4.929745 6.008067 2.931489 3.231201 3.095690 17 H 5.615171 5.940628 3.312941 4.125978 3.317242 18 H 3.714779 5.561204 3.398174 2.744812 4.077127 19 H 2.431524 4.760766 4.440986 3.379276 5.453962 16 17 18 19 16 H 0.000000 17 H 1.796032 0.000000 18 H 2.096707 3.727585 0.000000 19 H 3.733732 5.103565 1.799468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240971 0.6107705 0.5466721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2816545562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117050623233E-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 -0.000058527 -0.000061984 -0.000127644 2 6 -0.000018941 0.000037271 0.000000149 3 6 0.000205567 0.000095674 0.000200746 4 6 0.000353164 0.000067593 0.000246797 5 6 0.000338638 -0.000057065 0.000149684 6 6 0.000122508 -0.000100767 -0.000021184 7 1 -0.000024398 -0.000003412 -0.000021647 8 1 -0.000013063 0.000009222 -0.000004543 9 6 0.000273013 0.000188333 0.000369132 10 6 0.000538832 0.000118344 0.000403020 11 1 0.000040752 -0.000011841 0.000019804 12 1 0.000006983 -0.000015444 -0.000007040 13 16 -0.001062432 0.000053922 -0.000776466 14 8 -0.000945860 0.000140107 -0.000436207 15 8 0.000088499 -0.000519711 -0.000149725 16 1 0.000033369 0.000020684 0.000037418 17 1 0.000015534 0.000019068 0.000033784 18 1 0.000049373 0.000016455 0.000041636 19 1 0.000056988 0.000003551 0.000042288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062432 RMS 0.000276054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008067949 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.46219 # 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 2.742894 -1.170934 -0.509234 2 6 0 1.622531 -1.549447 0.136063 3 6 0 0.723304 -0.576229 0.779410 4 6 0 1.085936 0.860640 0.662847 5 6 0 2.327963 1.186744 -0.057536 6 6 0 3.107164 0.236927 -0.609715 7 1 0 3.411742 -1.893991 -0.974519 8 1 0 1.341033 -2.598902 0.220488 9 6 0 -0.375879 -0.999631 1.428758 10 6 0 0.323257 1.846360 1.166242 11 1 0 2.583727 2.244790 -0.126172 12 1 0 4.023855 0.480375 -1.143573 13 16 0 -2.151308 -0.137237 -0.763277 14 8 0 -1.743900 1.213383 -0.795711 15 8 0 -3.232676 -0.841364 -0.192755 16 1 0 -1.048258 -0.347900 1.967642 17 1 0 -0.651361 -2.040617 1.516852 18 1 0 -0.607323 1.682261 1.690886 19 1 0 0.566978 2.894858 1.067340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871685 2.524669 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472388 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959587 3.392103 8 H 2.129977 1.089828 2.187508 3.497025 3.922046 9 C 3.675853 2.442744 1.345037 2.486791 3.781543 10 C 4.214964 3.779006 2.485682 1.344146 2.439585 11 H 3.440820 3.922869 3.498486 2.186733 1.090683 12 H 2.184049 3.394702 3.963321 3.469744 2.134123 13 S 5.008621 4.128561 3.291807 3.675505 4.723861 14 O 5.089043 4.453571 3.430862 3.203091 4.138319 15 O 5.993013 4.917575 4.082301 4.720093 5.920491 16 H 4.602730 3.454202 2.145334 2.778100 4.225558 17 H 4.047510 2.705257 2.139616 3.487810 4.665933 18 H 4.919878 4.222992 2.775272 2.144540 3.452307 19 H 4.873485 4.661901 3.486515 2.137984 2.698901 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 C 4.220904 4.574023 2.639198 0.000000 10 C 3.673477 5.302058 4.657325 2.942341 0.000000 11 H 2.130566 4.305208 5.012566 4.658685 2.634162 12 H 1.088391 2.457819 4.305827 5.307067 4.571169 13 S 5.274003 5.837665 4.384522 2.949728 3.712300 14 O 4.951856 6.022324 5.008292 3.423036 2.919428 15 O 6.444388 6.772553 4.917166 3.288715 4.659978 16 H 4.924664 5.562221 3.718638 1.080390 2.708887 17 H 4.882213 4.768357 2.441695 1.080418 4.022611 18 H 4.602083 6.003903 4.928136 2.704593 1.080814 19 H 4.040996 5.932533 5.612283 4.023264 1.080986 11 12 13 14 15 11 H 0.000000 12 H 2.494441 0.000000 13 S 5.338587 6.217613 0.000000 14 O 4.498938 5.824544 1.411101 0.000000 15 O 6.584780 7.436955 1.410903 2.608063 0.000000 16 H 4.929241 6.007664 2.952798 3.249252 3.111672 17 H 5.615162 5.940615 3.327415 4.138853 3.320264 18 H 3.714962 5.561160 3.423066 2.773954 4.099910 19 H 2.431941 4.761078 4.464733 3.411521 5.475817 16 17 18 19 16 H 0.000000 17 H 1.796116 0.000000 18 H 2.095846 3.727205 0.000000 19 H 3.732963 5.103463 1.799496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149856 0.6075174 0.5445554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9419955384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118372083058E-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 -0.000054004 -0.000058161 -0.000113860 2 6 -0.000018473 0.000035070 0.000002458 3 6 0.000191253 0.000088433 0.000186936 4 6 0.000328699 0.000062383 0.000228466 5 6 0.000313784 -0.000055225 0.000135066 6 6 0.000113666 -0.000095226 -0.000018498 7 1 -0.000022726 -0.000002993 -0.000019242 8 1 -0.000012256 0.000008936 -0.000003936 9 6 0.000253849 0.000175496 0.000341510 10 6 0.000502681 0.000107949 0.000371419 11 1 0.000037646 -0.000011360 0.000017682 12 1 0.000006386 -0.000014560 -0.000006352 13 16 -0.000993464 0.000052160 -0.000728001 14 8 -0.000893644 0.000132936 -0.000393378 15 8 0.000101138 -0.000480949 -0.000143488 16 1 0.000031719 0.000018925 0.000035222 17 1 0.000014230 0.000017929 0.000030974 18 1 0.000046616 0.000015174 0.000038633 19 1 0.000052900 0.000003085 0.000038389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993464 RMS 0.000257823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008691283 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.73147 # 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 2.741576 -1.172509 -0.512061 2 6 0 1.622126 -1.548736 0.136086 3 6 0 0.727933 -0.573965 0.784183 4 6 0 1.094154 0.862157 0.668510 5 6 0 2.335670 1.185612 -0.054101 6 6 0 3.110247 0.234407 -0.610336 7 1 0 3.406488 -1.896667 -0.981216 8 1 0 1.337450 -2.597447 0.219199 9 6 0 -0.369518 -0.995280 1.437526 10 6 0 0.335778 1.849173 1.175640 11 1 0 2.594923 2.242915 -0.120899 12 1 0 4.026453 0.475948 -1.145914 13 16 0 -2.160211 -0.136450 -0.770397 14 8 0 -1.760674 1.216132 -0.803026 15 8 0 -3.231650 -0.851151 -0.194950 16 1 0 -1.039588 -0.341861 1.977199 17 1 0 -0.647321 -2.035607 1.525900 18 1 0 -0.594098 1.686692 1.702024 19 1 0 0.582684 2.897080 1.078785 --------------------------------------------------------------------- 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 2.468632 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 C 3.675759 2.442684 1.344903 2.486724 3.781440 10 C 4.215064 3.779041 2.485683 1.344067 2.439702 11 H 3.440877 3.922880 3.498519 2.186770 1.090671 12 H 2.184053 3.394651 3.963310 3.469823 2.134110 13 S 5.016739 4.137914 3.309006 3.695750 4.740662 14 O 5.104951 4.468754 3.452079 3.231217 4.164356 15 O 5.990264 4.914809 4.088256 4.732185 5.929865 16 H 4.602564 3.454123 2.145062 2.777622 4.225130 17 H 4.047573 2.705368 2.139595 3.487820 4.665928 18 H 4.919748 4.222772 2.775026 2.144343 3.452332 19 H 4.873721 4.662016 3.486551 2.137951 2.699169 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 C 4.220738 4.573952 2.639128 0.000000 10 C 3.673535 5.302133 4.657312 2.942268 0.000000 11 H 2.130542 4.305220 5.012585 4.658595 2.634347 12 H 1.088402 2.457801 4.305813 5.306905 4.571263 13 S 5.285914 5.842169 4.389696 2.969696 3.736271 14 O 4.972604 6.034968 5.018635 3.441763 2.951435 15 O 6.447530 6.765811 4.908945 3.298114 4.679403 16 H 4.924282 5.562125 3.718675 1.080369 2.708276 17 H 4.882190 4.768469 2.441812 1.080400 4.022521 18 H 4.601990 6.003743 4.927828 2.704324 1.080809 19 H 4.041229 5.932746 5.612341 4.023164 1.080949 11 12 13 14 15 11 H 0.000000 12 H 2.494415 0.000000 13 S 5.356727 6.228231 0.000000 14 O 4.526677 5.844339 1.410735 0.000000 15 O 6.597551 7.439462 1.410645 2.609058 0.000000 16 H 4.928768 6.007281 2.974437 3.267561 3.127738 17 H 5.615144 5.940594 3.341948 4.151778 3.323105 18 H 3.715143 5.561128 3.448105 2.803141 4.122601 19 H 2.432341 4.761377 4.488346 3.443562 5.497343 16 17 18 19 16 H 0.000000 17 H 1.796196 0.000000 18 H 2.095044 3.726843 0.000000 19 H 3.732245 5.103354 1.799522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059885 0.6042968 0.5424434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6060850263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119604370586E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 -0.000050031 -0.000054630 -0.000101773 2 6 -0.000017322 0.000032704 0.000005199 3 6 0.000178504 0.000081109 0.000175197 4 6 0.000305695 0.000057129 0.000211510 5 6 0.000290338 -0.000053477 0.000121722 6 6 0.000104782 -0.000089773 -0.000016757 7 1 -0.000021224 -0.000002586 -0.000017128 8 1 -0.000011400 0.000008595 -0.000003276 9 6 0.000237614 0.000162714 0.000318262 10 6 0.000467752 0.000098085 0.000341312 11 1 0.000034723 -0.000010885 0.000015771 12 1 0.000005732 -0.000013688 -0.000005822 13 16 -0.000930982 0.000051969 -0.000684803 14 8 -0.000843424 0.000126267 -0.000353346 15 8 0.000112936 -0.000444137 -0.000138413 16 1 0.000030258 0.000017224 0.000033285 17 1 0.000013237 0.000016773 0.000028688 18 1 0.000043836 0.000013939 0.000035626 19 1 0.000048973 0.000002669 0.000034747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930982 RMS 0.000241027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009413713 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.00075 # 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 2.740271 -1.174098 -0.514780 2 6 0 1.621728 -1.548040 0.136192 3 6 0 0.732581 -0.571732 0.788990 4 6 0 1.102353 0.863624 0.674121 5 6 0 2.343306 1.184439 -0.050772 6 6 0 3.113299 0.231855 -0.610959 7 1 0 3.401272 -1.899348 -0.987716 8 1 0 1.333890 -2.595995 0.218040 9 6 0 -0.363125 -0.990973 1.446330 10 6 0 0.348234 1.851932 1.184883 11 1 0 2.605995 2.240989 -0.115844 12 1 0 4.029008 0.471490 -1.148265 13 16 0 -2.169122 -0.135596 -0.777618 14 8 0 -1.777617 1.218982 -0.810060 15 8 0 -3.230348 -0.860940 -0.197180 16 1 0 -1.030776 -0.335913 1.986974 17 1 0 -0.643265 -2.030636 1.534933 18 1 0 -0.580858 1.691078 1.713139 19 1 0 0.598242 2.899237 1.089886 --------------------------------------------------------------------- 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 2.872032 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 2.468697 1.346891 7 H 1.089302 2.133861 3.470038 3.959892 3.392182 8 H 2.129959 1.089844 2.187509 3.497225 3.922100 9 C 3.675670 2.442627 1.344779 2.486657 3.781336 10 C 4.215158 3.779067 2.485679 1.343997 2.439817 11 H 3.440929 3.922887 3.498543 2.186805 1.090659 12 H 2.184057 3.394602 3.963293 3.469894 2.134098 13 S 5.024909 4.147359 3.326312 3.715984 4.757395 14 O 5.121068 4.484122 3.473430 3.259341 4.190433 15 O 5.987256 4.911811 4.094018 4.744006 5.938909 16 H 4.602404 3.454045 2.144809 2.777177 4.224726 17 H 4.047629 2.705471 2.139576 3.487825 4.665917 18 H 4.919629 4.222562 2.774794 2.144164 3.452362 19 H 4.873940 4.662116 3.486576 2.137921 2.699422 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 C 4.220577 4.573883 2.639062 0.000000 10 C 3.673593 5.302201 4.657291 2.942192 0.000000 11 H 2.130520 4.305231 5.012599 4.658502 2.634530 12 H 1.088414 2.457784 4.305800 5.306745 4.571356 13 S 5.297808 5.846730 4.394996 2.989856 3.760154 14 O 4.993509 6.047846 5.029167 3.460634 2.983231 15 O 6.450370 6.758818 4.900520 3.307417 4.698513 16 H 4.923919 5.562029 3.718702 1.080352 2.707708 17 H 4.882161 4.768572 2.441921 1.080383 4.022430 18 H 4.601908 6.003594 4.927532 2.704070 1.080805 19 H 4.041449 5.932944 5.612385 4.023060 1.080914 11 12 13 14 15 11 H 0.000000 12 H 2.494390 0.000000 13 S 5.374741 6.238809 0.000000 14 O 4.554393 5.864301 1.410394 0.000000 15 O 6.609953 7.441652 1.410401 2.610005 0.000000 16 H 4.928324 6.006916 2.996485 3.286163 3.143931 17 H 5.615117 5.940565 3.356681 4.164825 3.325869 18 H 3.715322 5.561105 3.473210 2.832250 4.145107 19 H 2.432725 4.761662 4.511772 3.475307 5.518476 16 17 18 19 16 H 0.000000 17 H 1.796272 0.000000 18 H 2.094303 3.726501 0.000000 19 H 3.731576 5.103240 1.799546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970863 0.6011088 0.5403378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2738557516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120753941044E-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=4.90D-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 -0.000046513 -0.000051384 -0.000091144 2 6 -0.000015653 0.000030213 0.000008186 3 6 0.000167134 0.000073725 0.000165239 4 6 0.000284061 0.000051857 0.000195691 5 6 0.000268276 -0.000051831 0.000109543 6 6 0.000096040 -0.000084467 -0.000015670 7 1 -0.000019874 -0.000002193 -0.000015269 8 1 -0.000010522 0.000008206 -0.000002600 9 6 0.000224042 0.000150069 0.000298844 10 6 0.000433969 0.000088812 0.000312488 11 1 0.000031981 -0.000010421 0.000014049 12 1 0.000005052 -0.000012834 -0.000005406 13 16 -0.000874429 0.000053032 -0.000646117 14 8 -0.000795287 0.000120146 -0.000315776 15 8 0.000123978 -0.000409191 -0.000134482 16 1 0.000028993 0.000015582 0.000031602 17 1 0.000012517 0.000015603 0.000026860 18 1 0.000041046 0.000012760 0.000032650 19 1 0.000045189 0.000002316 0.000031312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874429 RMS 0.000225551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010248386 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.27003 # 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 2.738977 -1.175701 -0.517398 2 6 0 1.621356 -1.547369 0.136398 3 6 0 0.737262 -0.569547 0.793856 4 6 0 1.110518 0.865031 0.679675 5 6 0 2.350857 1.183224 -0.047552 6 6 0 3.116306 0.229276 -0.611598 7 1 0 3.396090 -1.902030 -0.994042 8 1 0 1.330384 -2.594561 0.217040 9 6 0 -0.356655 -0.986738 1.455234 10 6 0 0.360583 1.854625 1.193932 11 1 0 2.616924 2.239014 -0.111004 12 1 0 4.031496 0.467011 -1.150648 13 16 0 -2.178053 -0.134654 -0.784960 14 8 0 -1.794708 1.221940 -0.816787 15 8 0 -3.228755 -0.870722 -0.199460 16 1 0 -1.021787 -0.330082 1.997019 17 1 0 -0.639127 -2.025736 1.544044 18 1 0 -0.567664 1.695401 1.724151 19 1 0 0.613597 2.901323 1.100597 --------------------------------------------------------------------- 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 2.872186 2.525031 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470080 3.960025 3.392219 8 H 2.129953 1.089852 2.187508 3.497307 3.922121 9 C 3.675585 2.442573 1.344664 2.486592 3.781233 10 C 4.215244 3.779086 2.485671 1.343934 2.439928 11 H 3.440978 3.922890 3.498560 2.186838 1.090647 12 H 2.184059 3.394554 3.963273 3.469959 2.134088 13 S 5.033146 4.156942 3.343778 3.736205 4.774055 14 O 5.137374 4.499680 3.494920 3.287418 4.216507 15 O 5.983973 4.908587 4.099594 4.755525 5.947592 16 H 4.602251 3.453969 2.144573 2.776763 4.224345 17 H 4.047678 2.705566 2.139559 3.487826 4.665899 18 H 4.919517 4.222361 2.774576 2.144001 3.452394 19 H 4.874143 4.662201 3.486592 2.137893 2.699663 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 C 4.220419 4.573817 2.639000 0.000000 10 C 3.673650 5.302263 4.657262 2.942118 0.000000 11 H 2.130499 4.305242 5.012609 4.658406 2.634708 12 H 1.088424 2.457768 4.305787 5.306588 4.571447 13 S 5.309683 5.851359 4.400486 3.010317 3.783903 14 O 5.014533 6.060940 5.039908 3.479703 3.014724 15 O 6.452880 6.751558 4.891916 3.316690 4.717246 16 H 4.923573 5.561933 3.718722 1.080337 2.707184 17 H 4.882125 4.768664 2.442023 1.080368 4.022339 18 H 4.601835 6.003452 4.927245 2.703833 1.080800 19 H 4.041658 5.933125 5.612414 4.022956 1.080881 11 12 13 14 15 11 H 0.000000 12 H 2.494367 0.000000 13 S 5.392617 6.249338 0.000000 14 O 4.582037 5.884389 1.410076 0.000000 15 O 6.621952 7.443490 1.410171 2.610904 0.000000 16 H 4.927904 6.006566 3.019031 3.305099 3.160304 17 H 5.615082 5.940528 3.371757 4.178073 3.328669 18 H 3.715496 5.561087 3.498299 2.861148 4.167334 19 H 2.433094 4.761933 4.534952 3.506654 5.539147 16 17 18 19 16 H 0.000000 17 H 1.796346 0.000000 18 H 2.093625 3.726179 0.000000 19 H 3.730956 5.103124 1.799568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882612 0.5979536 0.5382406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9452419829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121826843543E-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 -0.000043369 -0.000048422 -0.000081774 2 6 -0.000013620 0.000027627 0.000011266 3 6 0.000156969 0.000066327 0.000156809 4 6 0.000263747 0.000046596 0.000180863 5 6 0.000247579 -0.000050283 0.000098450 6 6 0.000087587 -0.000079360 -0.000015031 7 1 -0.000018660 -0.000001816 -0.000013627 8 1 -0.000009640 0.000007778 -0.000001929 9 6 0.000212894 0.000137651 0.000282767 10 6 0.000401317 0.000080168 0.000284819 11 1 0.000029416 -0.000009966 0.000012503 12 1 0.000004375 -0.000012006 -0.000005068 13 16 -0.000823324 0.000055089 -0.000611262 14 8 -0.000749369 0.000114589 -0.000280496 15 8 0.000134337 -0.000376068 -0.000131665 16 1 0.000027915 0.000013998 0.000030154 17 1 0.000012040 0.000014420 0.000025426 18 1 0.000038256 0.000011648 0.000029734 19 1 0.000041549 0.000002031 0.000028064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823324 RMS 0.000211312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011203740 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.53931 # 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 2.737694 -1.177320 -0.519925 2 6 0 1.621022 -1.546736 0.136718 3 6 0 0.741990 -0.567428 0.798807 4 6 0 1.118633 0.866369 0.685165 5 6 0 2.358308 1.181965 -0.044441 6 6 0 3.119254 0.226671 -0.612263 7 1 0 3.390937 -1.904710 -1.000215 8 1 0 1.326959 -2.593159 0.216220 9 6 0 -0.350063 -0.982602 1.464306 10 6 0 0.372782 1.857242 1.202739 11 1 0 2.627690 2.236991 -0.106376 12 1 0 4.033901 0.462522 -1.153080 13 16 0 -2.187015 -0.133601 -0.792444 14 8 0 -1.811926 1.225015 -0.823174 15 8 0 -3.226858 -0.880488 -0.201804 16 1 0 -1.012580 -0.324399 2.007390 17 1 0 -0.634837 -2.020939 1.553328 18 1 0 -0.554581 1.699644 1.734980 19 1 0 0.628688 2.903331 1.110860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436440 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960145 3.392254 8 H 2.129948 1.089860 2.187506 3.497376 3.922140 9 C 3.675503 2.442522 1.344558 2.486527 3.781129 10 C 4.215323 3.779097 2.485659 1.343877 2.440035 11 H 3.441024 3.922890 3.498569 2.186869 1.090635 12 H 2.184060 3.394506 3.963248 3.470018 2.134078 13 S 5.041466 4.166706 3.361452 3.756405 4.790635 14 O 5.153854 4.515432 3.516555 3.315402 4.242537 15 O 5.980400 4.905143 4.104995 4.766709 5.955884 16 H 4.602103 3.453894 2.144354 2.776378 4.223983 17 H 4.047719 2.705653 2.139544 3.487823 4.665873 18 H 4.919409 4.222164 2.774370 2.143852 3.452427 19 H 4.874328 4.662271 3.486600 2.137867 2.699890 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 C 4.220265 4.573753 2.638942 0.000000 10 C 3.673704 5.302316 4.657225 2.942046 0.000000 11 H 2.130480 4.305251 5.012616 4.658308 2.634882 12 H 1.088433 2.457754 4.305775 5.306432 4.571534 13 S 5.321537 5.856069 4.406228 3.031191 3.807463 14 O 5.035643 6.074232 5.050880 3.499025 3.045814 15 O 6.455030 6.744012 4.883159 3.326004 4.735538 16 H 4.923242 5.561837 3.718737 1.080325 2.706704 17 H 4.882083 4.768747 2.442118 1.080354 4.022250 18 H 4.601766 6.003313 4.926964 2.703615 1.080795 19 H 4.041853 5.933289 5.612430 4.022854 1.080848 11 12 13 14 15 11 H 0.000000 12 H 2.494346 0.000000 13 S 5.410341 6.259810 0.000000 14 O 4.609564 5.904568 1.409778 0.000000 15 O 6.633515 7.444946 1.409953 2.611758 0.000000 16 H 4.927504 6.006229 3.042166 3.324414 3.176917 17 H 5.615040 5.940482 3.387322 4.191601 3.331620 18 H 3.715667 5.561072 3.523280 2.889696 4.189186 19 H 2.433450 4.762190 4.557818 3.537488 5.559281 16 17 18 19 16 H 0.000000 17 H 1.796416 0.000000 18 H 2.093017 3.725879 0.000000 19 H 3.730385 5.103010 1.799587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794973 0.5948316 0.5361534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6201934255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122828869497E-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=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-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 -0.000040534 -0.000045751 -0.000073481 2 6 -0.000011336 0.000024977 0.000014307 3 6 0.000147846 0.000058967 0.000149702 4 6 0.000244691 0.000041381 0.000166903 5 6 0.000228236 -0.000048834 0.000088356 6 6 0.000079550 -0.000074495 -0.000014660 7 1 -0.000017566 -0.000001457 -0.000012177 8 1 -0.000008776 0.000007324 -0.000001284 9 6 0.000203944 0.000125549 0.000269563 10 6 0.000369847 0.000072181 0.000258285 11 1 0.000027024 -0.000009524 0.000011120 12 1 0.000003724 -0.000011213 -0.000004777 13 16 -0.000777224 0.000057906 -0.000579645 14 8 -0.000705838 0.000109582 -0.000247446 15 8 0.000144077 -0.000344732 -0.000129913 16 1 0.000027018 0.000012479 0.000028911 17 1 0.000011772 0.000013235 0.000024335 18 1 0.000035490 0.000010609 0.000026913 19 1 0.000038054 0.000001815 0.000024988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777224 RMS 0.000198248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012292951 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80859 # 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 2.736420 -1.178956 -0.522364 2 6 0 1.620743 -1.546149 0.137163 3 6 0 0.746779 -0.565391 0.803865 4 6 0 1.126680 0.867627 0.690581 5 6 0 2.365644 1.180659 -0.041442 6 6 0 3.122132 0.224045 -0.612960 7 1 0 3.385812 -1.907383 -1.006253 8 1 0 1.323641 -2.591802 0.215598 9 6 0 -0.343303 -0.978594 1.473607 10 6 0 0.384779 1.859772 1.211257 11 1 0 2.638272 2.234921 -0.101956 12 1 0 4.036208 0.458030 -1.155568 13 16 0 -2.196019 -0.132416 -0.800086 14 8 0 -1.829250 1.228218 -0.829191 15 8 0 -3.224643 -0.890227 -0.204233 16 1 0 -1.003115 -0.318894 2.018148 17 1 0 -0.630323 -2.016277 1.562879 18 1 0 -0.541674 1.703790 1.745543 19 1 0 0.643446 2.905257 1.120612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872456 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 2.468855 1.346854 7 H 1.089249 2.133860 3.470153 3.960253 3.392286 8 H 2.129945 1.089868 2.187503 3.497435 3.922156 9 C 3.675424 2.442473 1.344459 2.486465 3.781024 10 C 4.215392 3.779098 2.485644 1.343827 2.440138 11 H 3.441066 3.922887 3.498572 2.186898 1.090622 12 H 2.184060 3.394460 3.963220 3.470071 2.134070 13 S 5.049884 4.176691 3.379377 3.776573 4.807128 14 O 5.170490 4.531380 3.538337 3.343240 4.268482 15 O 5.976524 4.901484 4.110228 4.777526 5.963755 16 H 4.601959 3.453822 2.144148 2.776020 4.223637 17 H 4.047754 2.705732 2.139529 3.487817 4.665841 18 H 4.919301 4.221970 2.774175 2.143715 3.452460 19 H 4.874495 4.662327 3.486603 2.137844 2.700106 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 C 4.220112 4.573691 2.638888 0.000000 10 C 3.673754 5.302358 4.657178 2.941980 0.000000 11 H 2.130462 4.305259 5.012620 4.658204 2.635052 12 H 1.088442 2.457741 4.305762 5.306276 4.571616 13 S 5.333368 5.860874 4.412279 3.052582 3.830774 14 O 5.056807 6.087710 5.062100 3.518655 3.076396 15 O 6.456796 6.736167 4.874269 3.335428 4.753318 16 H 4.922923 5.561742 3.718748 1.080315 2.706272 17 H 4.882033 4.768819 2.442207 1.080341 4.022167 18 H 4.601701 6.003173 4.926686 2.703420 1.080790 19 H 4.042035 5.933433 5.612430 4.022757 1.080816 11 12 13 14 15 11 H 0.000000 12 H 2.494326 0.000000 13 S 5.427895 6.270219 0.000000 14 O 4.636925 5.924804 1.409500 0.000000 15 O 6.644606 7.445991 1.409747 2.612567 0.000000 16 H 4.927120 6.005902 3.065980 3.344158 3.193835 17 H 5.614987 5.940426 3.403519 4.205493 3.334841 18 H 3.715833 5.561058 3.548061 2.917752 4.210566 19 H 2.433794 4.762431 4.580294 3.567690 5.578801 16 17 18 19 16 H 0.000000 17 H 1.796483 0.000000 18 H 2.092484 3.725603 0.000000 19 H 3.729863 5.102899 1.799603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707815 0.5917435 0.5340782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2986908283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123765645782E-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=5.51D-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 -0.000037952 -0.000043353 -0.000066124 2 6 -0.000008926 0.000022305 0.000017243 3 6 0.000139633 0.000051696 0.000143715 4 6 0.000226877 0.000036242 0.000153760 5 6 0.000210226 -0.000047473 0.000079204 6 6 0.000072019 -0.000069927 -0.000014438 7 1 -0.000016579 -0.000001120 -0.000010896 8 1 -0.000007941 0.000006853 -0.000000676 9 6 0.000196950 0.000113864 0.000258796 10 6 0.000339634 0.000064866 0.000232926 11 1 0.000024803 -0.000009091 0.000009881 12 1 0.000003114 -0.000010461 -0.000004522 13 16 -0.000735701 0.000061291 -0.000550733 14 8 -0.000664857 0.000105079 -0.000216640 15 8 0.000153239 -0.000315165 -0.000129155 16 1 0.000026297 0.000011026 0.000027852 17 1 0.000011682 0.000012056 0.000023522 18 1 0.000032767 0.000009648 0.000024206 19 1 0.000034714 0.000001665 0.000022079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735701 RMS 0.000186308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013517647 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.07787 # 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 2.735158 -1.180612 -0.524722 2 6 0 1.620530 -1.545621 0.137745 3 6 0 0.751642 -0.563454 0.809050 4 6 0 1.134639 0.868796 0.695911 5 6 0 2.372851 1.179306 -0.038556 6 6 0 3.124933 0.221400 -0.613692 7 1 0 3.380715 -1.910047 -1.012170 8 1 0 1.320452 -2.590506 0.215188 9 6 0 -0.336331 -0.974742 1.483199 10 6 0 0.396525 1.862205 1.219434 11 1 0 2.648651 2.232805 -0.097744 12 1 0 4.038408 0.453545 -1.158115 13 16 0 -2.205071 -0.131076 -0.807895 14 8 0 -1.846659 1.231559 -0.834810 15 8 0 -3.222096 -0.899929 -0.206764 16 1 0 -0.993349 -0.313599 2.029348 17 1 0 -0.625517 -2.011784 1.572785 18 1 0 -0.529011 1.707824 1.755759 19 1 0 0.657803 2.907094 1.129788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525282 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960349 3.392317 8 H 2.129944 1.089875 2.187499 3.497484 3.922169 9 C 3.675347 2.442428 1.344366 2.486405 3.780916 10 C 4.215450 3.779089 2.485628 1.343781 2.440236 11 H 3.441105 3.922881 3.498569 2.186925 1.090610 12 H 2.184059 3.394415 3.963187 3.470118 2.134062 13 S 5.058416 4.186931 3.397589 3.796688 4.823521 14 O 5.187270 4.547526 3.560269 3.370881 4.294301 15 O 5.972332 4.897615 4.115299 4.787938 5.971176 16 H 4.601820 3.453752 2.143956 2.775688 4.223303 17 H 4.047780 2.705804 2.139514 3.487808 4.665800 18 H 4.919192 4.221777 2.773993 2.143590 3.452492 19 H 4.874643 4.662367 3.486601 2.137822 2.700309 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492812 0.000000 9 C 4.219959 4.573630 2.638839 0.000000 10 C 3.673799 5.302388 4.657121 2.941924 0.000000 11 H 2.130445 4.305266 5.012620 4.658096 2.635218 12 H 1.088450 2.457728 4.305751 5.306117 4.571692 13 S 5.345175 5.865788 4.418688 3.074585 3.853768 14 O 5.077996 6.101359 5.073585 3.538647 3.106366 15 O 6.458153 6.728010 4.865268 3.345028 4.770518 16 H 4.922614 5.561646 3.718757 1.080306 2.705888 17 H 4.881974 4.768882 2.442291 1.080329 4.022092 18 H 4.601636 6.003030 4.926409 2.703252 1.080785 19 H 4.042203 5.933555 5.612415 4.022668 1.080785 11 12 13 14 15 11 H 0.000000 12 H 2.494309 0.000000 13 S 5.445261 6.280563 0.000000 14 O 4.664073 5.945069 1.409240 0.000000 15 O 6.655191 7.446602 1.409550 2.613332 0.000000 16 H 4.926749 6.005581 3.090555 3.364380 3.211120 17 H 5.614925 5.940358 3.420481 4.219831 3.338448 18 H 3.715994 5.561042 3.572541 2.945177 4.231379 19 H 2.434127 4.762656 4.602297 3.597137 5.597625 16 17 18 19 16 H 0.000000 17 H 1.796548 0.000000 18 H 2.092035 3.725356 0.000000 19 H 3.729393 5.102796 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621039 0.5886906 0.5320169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9807597673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124642669056E-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=1.90D-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=5.44D-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 -0.000035599 -0.000041235 -0.000059583 2 6 -0.000006465 0.000019643 0.000019996 3 6 0.000132165 0.000044580 0.000138703 4 6 0.000210269 0.000031234 0.000141401 5 6 0.000193533 -0.000046198 0.000070934 6 6 0.000065058 -0.000065679 -0.000014280 7 1 -0.000015687 -0.000000810 -0.000009756 8 1 -0.000007146 0.000006372 -0.000000118 9 6 0.000191678 0.000102701 0.000250024 10 6 0.000310784 0.000058207 0.000208801 11 1 0.000022749 -0.000008671 0.000008777 12 1 0.000002557 -0.000009753 -0.000004287 13 16 -0.000698320 0.000065065 -0.000524056 14 8 -0.000626564 0.000101009 -0.000188125 15 8 0.000161855 -0.000287344 -0.000129292 16 1 0.000025738 0.000009643 0.000026940 17 1 0.000011743 0.000010896 0.000022940 18 1 0.000030114 0.000008765 0.000021644 19 1 0.000031537 0.000001573 0.000019337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698320 RMS 0.000175442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014883860 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.34714 # 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 2.733909 -1.182288 -0.527001 2 6 0 1.620396 -1.545162 0.138468 3 6 0 0.756589 -0.561634 0.814376 4 6 0 1.142490 0.869868 0.701139 5 6 0 2.379914 1.177903 -0.035786 6 6 0 3.127648 0.218738 -0.614462 7 1 0 3.375648 -1.912698 -1.017977 8 1 0 1.317412 -2.589283 0.214998 9 6 0 -0.329106 -0.971075 1.493132 10 6 0 0.407968 1.864532 1.227217 11 1 0 2.658805 2.230643 -0.093737 12 1 0 4.040495 0.449075 -1.160717 13 16 0 -2.214174 -0.129563 -0.815874 14 8 0 -1.864134 1.235046 -0.840006 15 8 0 -3.219205 -0.909580 -0.209416 16 1 0 -0.983243 -0.308543 2.041041 17 1 0 -0.620352 -2.007494 1.583123 18 1 0 -0.516659 1.711732 1.765549 19 1 0 0.671688 2.908841 1.138322 --------------------------------------------------------------------- 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 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457927 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960433 3.392345 8 H 2.129944 1.089882 2.187495 3.497521 3.922179 9 C 3.675271 2.442386 1.344280 2.486347 3.780805 10 C 4.215495 3.779070 2.485610 1.343740 2.440330 11 H 3.441142 3.922872 3.498558 2.186950 1.090597 12 H 2.184058 3.394370 3.963150 3.470159 2.134054 13 S 5.067071 4.197453 3.416114 3.816725 4.839799 14 O 5.204179 4.563871 3.582350 3.398275 4.319951 15 O 5.967814 4.893539 4.120213 4.797909 5.978116 16 H 4.601684 3.453686 2.143777 2.775380 4.222980 17 H 4.047797 2.705869 2.139498 3.487796 4.665749 18 H 4.919079 4.221582 2.773821 2.143474 3.452523 19 H 4.874771 4.662392 3.486595 2.137801 2.700502 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442373 2.492856 0.000000 9 C 4.219805 4.573569 2.638797 0.000000 10 C 3.673837 5.302405 4.657053 2.941880 0.000000 11 H 2.130430 4.305272 5.012618 4.657979 2.635380 12 H 1.088458 2.457716 4.305739 5.305955 4.571761 13 S 5.356953 5.870820 4.425497 3.097279 3.876373 14 O 5.099180 6.115169 5.085348 3.559047 3.135619 15 O 6.459079 6.719532 4.856174 3.354865 4.787066 16 H 4.922311 5.561550 3.718766 1.080300 2.705556 17 H 4.881904 4.768934 2.442371 1.080318 4.022026 18 H 4.601571 6.002880 4.926130 2.703117 1.080779 19 H 4.042356 5.933656 5.612384 4.022590 1.080755 11 12 13 14 15 11 H 0.000000 12 H 2.494293 0.000000 13 S 5.462416 6.290836 0.000000 14 O 4.690960 5.965337 1.408996 0.000000 15 O 6.665237 7.446755 1.409363 2.614055 0.000000 16 H 4.926384 6.005263 3.115958 3.385125 3.228828 17 H 5.614850 5.940276 3.438325 4.234692 3.342551 18 H 3.716152 5.561024 3.596620 2.971840 4.251532 19 H 2.434452 4.762866 4.623741 3.625708 5.615673 16 17 18 19 16 H 0.000000 17 H 1.796612 0.000000 18 H 2.091676 3.725141 0.000000 19 H 3.728976 5.102702 1.799625 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534587 0.5856748 0.5299716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6664826086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125465284086E-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 -0.000033439 -0.000039376 -0.000053737 2 6 -0.000004041 0.000017027 0.000022535 3 6 0.000125324 0.000037680 0.000134512 4 6 0.000194831 0.000026392 0.000129830 5 6 0.000178107 -0.000044993 0.000063466 6 6 0.000058705 -0.000061779 -0.000014118 7 1 -0.000014879 -0.000000527 -0.000008745 8 1 -0.000006401 0.000005894 0.000000388 9 6 0.000187865 0.000092151 0.000242796 10 6 0.000283407 0.000052187 0.000185982 11 1 0.000020855 -0.000008259 0.000007794 12 1 0.000002059 -0.000009095 -0.000004067 13 16 -0.000664541 0.000069044 -0.000499145 14 8 -0.000591084 0.000097318 -0.000161954 15 8 0.000169904 -0.000261259 -0.000130229 16 1 0.000025322 0.000008339 0.000026146 17 1 0.000011919 0.000009774 0.000022533 18 1 0.000027551 0.000007961 0.000019242 19 1 0.000028535 0.000001520 0.000016770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664541 RMS 0.000165586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016387773 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.61640 # 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 2.732676 -1.183988 -0.529203 2 6 0 1.620348 -1.544783 0.139339 3 6 0 0.761627 -0.559946 0.819853 4 6 0 1.150213 0.870834 0.706252 5 6 0 2.386819 1.176449 -0.033134 6 6 0 3.130273 0.216060 -0.615266 7 1 0 3.370616 -1.915335 -1.023682 8 1 0 1.314537 -2.588147 0.215033 9 6 0 -0.321596 -0.967617 1.503448 10 6 0 0.419057 1.866746 1.234560 11 1 0 2.668715 2.228438 -0.089935 12 1 0 4.042465 0.444627 -1.163369 13 16 0 -2.223327 -0.127861 -0.824020 14 8 0 -1.881655 1.238689 -0.844761 15 8 0 -3.215961 -0.919170 -0.212208 16 1 0 -0.972765 -0.303755 2.053268 17 1 0 -0.614773 -2.003435 1.593957 18 1 0 -0.504679 1.715502 1.774845 19 1 0 0.685034 2.910493 1.146154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468962 1.346829 7 H 1.089195 2.133862 3.470234 3.960506 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 C 3.675196 2.442347 1.344199 2.486291 3.780689 10 C 4.215527 3.779039 2.485592 1.343703 2.440419 11 H 3.441177 3.922861 3.498540 2.186974 1.090584 12 H 2.184055 3.394326 3.963109 3.470196 2.134048 13 S 5.075854 4.208274 3.434963 3.836652 4.855942 14 O 5.221206 4.580414 3.604576 3.425373 4.345397 15 O 5.962961 4.889260 4.124973 4.807406 5.984549 16 H 4.601550 3.453623 2.143610 2.775094 4.222663 17 H 4.047805 2.705927 2.139481 3.487781 4.665688 18 H 4.918958 4.221383 2.773662 2.143367 3.452553 19 H 4.874878 4.662400 3.486586 2.137783 2.700685 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442363 2.492900 0.000000 9 C 4.219649 4.573509 2.638761 0.000000 10 C 3.673868 5.302405 4.656972 2.941850 0.000000 11 H 2.130416 4.305277 5.012614 4.657854 2.635540 12 H 1.088464 2.457705 4.305728 5.305786 4.571823 13 S 5.368696 5.875980 4.432733 3.120718 3.898513 14 O 5.120337 6.129130 5.097399 3.579896 3.164065 15 O 6.459557 6.710725 4.847003 3.364992 4.802897 16 H 4.922011 5.561454 3.718777 1.080295 2.705277 17 H 4.881823 4.768975 2.442449 1.080307 4.021974 18 H 4.601503 6.002720 4.925845 2.703017 1.080773 19 H 4.042495 5.933731 5.612335 4.022524 1.080726 11 12 13 14 15 11 H 0.000000 12 H 2.494280 0.000000 13 S 5.479334 6.301036 0.000000 14 O 4.717545 5.985586 1.408769 0.000000 15 O 6.674713 7.446435 1.409186 2.614737 0.000000 16 H 4.926023 6.004944 3.142233 3.406433 3.247005 17 H 5.614761 5.940178 3.457143 4.250142 3.347244 18 H 3.716307 5.561002 3.620198 2.997623 4.270939 19 H 2.434771 4.763060 4.644539 3.653294 5.632870 16 17 18 19 16 H 0.000000 17 H 1.796674 0.000000 18 H 2.091416 3.724961 0.000000 19 H 3.728612 5.102619 1.799631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448443 0.5826986 0.5279448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3559971116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126238610309E-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 -0.000031467 -0.000037762 -0.000048503 2 6 -0.000001717 0.000014490 0.000024843 3 6 0.000118972 0.000031064 0.000130996 4 6 0.000180498 0.000021777 0.000119025 5 6 0.000163931 -0.000043850 0.000056771 6 6 0.000052957 -0.000058242 -0.000013937 7 1 -0.000014144 -0.000000278 -0.000007844 8 1 -0.000005708 0.000005422 0.000000843 9 6 0.000185202 0.000082322 0.000236685 10 6 0.000257608 0.000046763 0.000164554 11 1 0.000019121 -0.000007858 0.000006924 12 1 0.000001625 -0.000008489 -0.000003854 13 16 -0.000633860 0.000073131 -0.000475518 14 8 -0.000558468 0.000093820 -0.000138154 15 8 0.000177417 -0.000236856 -0.000131866 16 1 0.000025028 0.000007113 0.000025407 17 1 0.000012189 0.000008706 0.000022247 18 1 0.000025102 0.000007228 0.000017006 19 1 0.000025714 0.000001499 0.000014376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633860 RMS 0.000156664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018034538 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.88567 # 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 2.731462 -1.185712 -0.531326 2 6 0 1.620394 -1.544490 0.140358 3 6 0 0.766759 -0.558401 0.825487 4 6 0 1.157786 0.871689 0.711235 5 6 0 2.393553 1.174945 -0.030600 6 6 0 3.132803 0.213369 -0.616101 7 1 0 3.365623 -1.917957 -1.029287 8 1 0 1.311839 -2.587108 0.215296 9 6 0 -0.313776 -0.964388 1.514170 10 6 0 0.429748 1.868840 1.241421 11 1 0 2.678364 2.226192 -0.086334 12 1 0 4.044317 0.440206 -1.166059 13 16 0 -2.232524 -0.125955 -0.832318 14 8 0 -1.899207 1.242493 -0.849065 15 8 0 -3.212356 -0.928684 -0.215159 16 1 0 -0.961893 -0.299256 2.066049 17 1 0 -0.608737 -1.999632 1.605333 18 1 0 -0.493129 1.719123 1.783584 19 1 0 0.697781 2.912050 1.153234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 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 1.089177 2.133863 3.470255 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497566 3.922194 9 C 3.675121 2.442313 1.344123 2.486238 3.780567 10 C 4.215544 3.778995 2.485574 1.343669 2.440503 11 H 3.441210 3.922848 3.498515 2.186996 1.090570 12 H 2.184052 3.394282 3.963061 3.470226 2.134041 13 S 5.084765 4.219398 3.454132 3.856430 4.871927 14 O 5.238343 4.597154 3.626944 3.452135 4.370610 15 O 5.957768 4.884781 4.129578 4.816398 5.990453 16 H 4.601417 3.453563 2.143453 2.774829 4.222348 17 H 4.047802 2.705980 2.139462 3.487764 4.665614 18 H 4.918827 4.221178 2.773515 2.143268 3.452582 19 H 4.874962 4.662391 3.486576 2.137766 2.700859 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 C 4.219487 4.573449 2.638734 0.000000 10 C 3.673891 5.302387 4.656876 2.941837 0.000000 11 H 2.130404 4.305282 5.012606 4.657716 2.635699 12 H 1.088470 2.457695 4.305718 5.305609 4.571878 13 S 5.380393 5.881268 4.440414 3.144928 3.920114 14 O 5.141449 6.143236 5.109748 3.601221 3.191625 15 O 6.459573 6.701587 4.837769 3.375444 4.817955 16 H 4.921712 5.561357 3.718792 1.080290 2.705054 17 H 4.881727 4.769007 2.442528 1.080297 4.021935 18 H 4.601431 6.002546 4.925552 2.702959 1.080767 19 H 4.042618 5.933780 5.612267 4.022474 1.080697 11 12 13 14 15 11 H 0.000000 12 H 2.494269 0.000000 13 S 5.495990 6.311154 0.000000 14 O 4.743793 6.005800 1.408556 0.000000 15 O 6.683593 7.445628 1.409017 2.615379 0.000000 16 H 4.925658 6.004621 3.169395 3.428328 3.265682 17 H 5.614655 5.940062 3.476994 4.266234 3.352604 18 H 3.716461 5.560975 3.643179 3.022428 4.289528 19 H 2.435086 4.763239 4.664609 3.679805 5.649151 16 17 18 19 16 H 0.000000 17 H 1.796735 0.000000 18 H 2.091263 3.724820 0.000000 19 H 3.728302 5.102549 1.799634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362640 0.5797649 0.5259389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0494994219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126967432467E-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 -0.000029665 -0.000036375 -0.000043781 2 6 0.000000456 0.000012061 0.000026898 3 6 0.000112974 0.000024814 0.000127992 4 6 0.000167208 0.000017443 0.000108989 5 6 0.000150945 -0.000042758 0.000050782 6 6 0.000047802 -0.000055071 -0.000013702 7 1 -0.000013471 -0.000000062 -0.000007036 8 1 -0.000005074 0.000004964 0.000001244 9 6 0.000183367 0.000073288 0.000231230 10 6 0.000233479 0.000041887 0.000144563 11 1 0.000017537 -0.000007470 0.000006152 12 1 0.000001252 -0.000007937 -0.000003652 13 16 -0.000605652 0.000077146 -0.000452728 14 8 -0.000528695 0.000090439 -0.000116704 15 8 0.000184336 -0.000214104 -0.000134070 16 1 0.000024822 0.000005973 0.000024693 17 1 0.000012512 0.000007714 0.000022026 18 1 0.000022784 0.000006565 0.000014941 19 1 0.000023082 0.000001484 0.000012161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605652 RMS 0.000148575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019806072 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.15493 # 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 2.730269 -1.187464 -0.533370 2 6 0 1.620538 -1.544293 0.141527 3 6 0 0.771985 -0.557010 0.831274 4 6 0 1.165194 0.872429 0.716074 5 6 0 2.400107 1.173389 -0.028185 6 6 0 3.135238 0.210665 -0.616963 7 1 0 3.360672 -1.920563 -1.034792 8 1 0 1.309325 -2.586175 0.215784 9 6 0 -0.305634 -0.961402 1.525307 10 6 0 0.440004 1.870811 1.247766 11 1 0 2.687739 2.223905 -0.082932 12 1 0 4.046056 0.435816 -1.168774 13 16 0 -2.241752 -0.123838 -0.840746 14 8 0 -1.916781 1.246461 -0.852915 15 8 0 -3.208386 -0.938112 -0.218288 16 1 0 -0.950617 -0.295059 2.079387 17 1 0 -0.602216 -1.996102 1.617270 18 1 0 -0.482053 1.722590 1.791719 19 1 0 0.709882 2.913512 1.159525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872930 2.525468 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469006 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 C 3.675046 2.442283 1.344053 2.486187 3.780436 10 C 4.215543 3.778936 2.485557 1.343638 2.440584 11 H 3.441241 3.922832 3.498481 2.187017 1.090557 12 H 2.184049 3.394239 3.963008 3.470252 2.134035 13 S 5.093797 4.230819 3.473600 3.876018 4.887729 14 O 5.255585 4.614092 3.649448 3.478534 4.395571 15 O 5.952232 4.880105 4.134026 4.824862 5.995812 16 H 4.601283 3.453509 2.143307 2.774583 4.222031 17 H 4.047790 2.706027 2.139441 3.487745 4.665526 18 H 4.918685 4.220964 2.773380 2.143177 3.452610 19 H 4.875024 4.662364 3.486563 2.137750 2.701026 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442345 2.492991 0.000000 9 C 4.219320 4.573390 2.638718 0.000000 10 C 3.673906 5.302348 4.656763 2.941842 0.000000 11 H 2.130394 4.305286 5.012597 4.657563 2.635858 12 H 1.088475 2.457686 4.305708 5.305421 4.571924 13 S 5.392030 5.886682 4.448540 3.169901 3.941106 14 O 5.162504 6.157486 5.122400 3.623037 3.218246 15 O 6.459117 6.692116 4.828482 3.386242 4.832195 16 H 4.921410 5.561258 3.718813 1.080287 2.704888 17 H 4.881617 4.769028 2.442610 1.080288 4.021912 18 H 4.601354 6.002355 4.925248 2.702944 1.080761 19 H 4.042727 5.933801 5.612178 4.022440 1.080669 11 12 13 14 15 11 H 0.000000 12 H 2.494261 0.000000 13 S 5.512355 6.321182 0.000000 14 O 4.769684 6.025972 1.408358 0.000000 15 O 6.691858 7.444328 1.408857 2.615981 0.000000 16 H 4.925286 6.004288 3.197424 3.450820 3.284866 17 H 5.614531 5.939924 3.497898 4.283003 3.358680 18 H 3.716614 5.560942 3.665474 3.046183 4.307244 19 H 2.435401 4.763403 4.683878 3.705177 5.664468 16 17 18 19 16 H 0.000000 17 H 1.796797 0.000000 18 H 2.091223 3.724720 0.000000 19 H 3.728047 5.102493 1.799632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277257 0.5768769 0.5239562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7472269016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127656072141E-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 -0.000028018 -0.000035196 -0.000039482 2 6 0.000002427 0.000009763 0.000028699 3 6 0.000107207 0.000019003 0.000125316 4 6 0.000154879 0.000013443 0.000099703 5 6 0.000139074 -0.000041711 0.000045427 6 6 0.000043216 -0.000052245 -0.000013397 7 1 -0.000012852 0.000000117 -0.000006307 8 1 -0.000004498 0.000004527 0.000001595 9 6 0.000182000 0.000065117 0.000225997 10 6 0.000211082 0.000037501 0.000126028 11 1 0.000016096 -0.000007098 0.000005470 12 1 0.000000939 -0.000007439 -0.000003452 13 16 -0.000579270 0.000080949 -0.000430303 14 8 -0.000501673 0.000087060 -0.000097537 15 8 0.000190608 -0.000192956 -0.000136711 16 1 0.000024665 0.000004927 0.000023960 17 1 0.000012856 0.000006815 0.000021819 18 1 0.000020611 0.000005966 0.000013045 19 1 0.000020648 0.000001457 0.000010130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579270 RMS 0.000141197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021687015 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.42419 # 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 2.729098 -1.189246 -0.535332 2 6 0 1.620778 -1.544194 0.142842 3 6 0 0.777300 -0.555775 0.837208 4 6 0 1.172423 0.873054 0.720758 5 6 0 2.406476 1.171781 -0.025888 6 6 0 3.137579 0.207947 -0.617845 7 1 0 3.355770 -1.923156 -1.040193 8 1 0 1.306996 -2.585355 0.216494 9 6 0 -0.297171 -0.958661 1.536848 10 6 0 0.449799 1.872659 1.253573 11 1 0 2.696836 2.221579 -0.079725 12 1 0 4.047686 0.431454 -1.171502 13 16 0 -2.250993 -0.121506 -0.849272 14 8 0 -1.934378 1.250596 -0.856318 15 8 0 -3.204046 -0.947449 -0.221611 16 1 0 -0.938943 -0.291167 2.093261 17 1 0 -0.595203 -1.992850 1.629769 18 1 0 -0.471485 1.725898 1.799216 19 1 0 0.721308 2.914880 1.165005 --------------------------------------------------------------------- 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 2.872991 2.525489 1.487022 0.000000 5 C 2.436814 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875998 2.469020 1.346811 7 H 1.089141 2.133866 3.470284 3.960650 3.392434 8 H 2.129962 1.089909 2.187478 3.497568 3.922203 9 C 3.674970 2.442258 1.343987 2.486139 3.780295 10 C 4.215524 3.778862 2.485540 1.343610 2.440663 11 H 3.441271 3.922816 3.498439 2.187037 1.090543 12 H 2.184045 3.394196 3.962948 3.470273 2.134030 13 S 5.102934 4.242516 3.493331 3.895371 4.903321 14 O 5.272937 4.631232 3.672085 3.504557 4.420276 15 O 5.946350 4.875229 4.138311 4.832780 6.000616 16 H 4.601149 3.453459 2.143170 2.774354 4.221710 17 H 4.047768 2.706071 2.139417 3.487723 4.665423 18 H 4.918527 4.220739 2.773257 2.143093 3.452638 19 H 4.875060 4.662317 3.486550 2.137736 2.701187 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 C 4.219144 4.573332 2.638715 0.000000 10 C 3.673912 5.302287 4.656630 2.941867 0.000000 11 H 2.130385 4.305290 5.012586 4.657393 2.636021 12 H 1.088479 2.457678 4.305700 5.305220 4.571963 13 S 5.403591 5.892214 4.457095 3.195593 3.961429 14 O 5.183506 6.171887 5.135363 3.645341 3.243903 15 O 6.458184 6.682310 4.819146 3.397385 4.845591 16 H 4.921101 5.561158 3.718843 1.080285 2.704778 17 H 4.881489 4.769040 2.442697 1.080280 4.021904 18 H 4.601271 6.002143 4.924927 2.702977 1.080754 19 H 4.042821 5.933792 5.612066 4.022423 1.080642 11 12 13 14 15 11 H 0.000000 12 H 2.494257 0.000000 13 S 5.528405 6.331110 0.000000 14 O 4.795212 6.046108 1.408175 0.000000 15 O 6.699498 7.442532 1.408705 2.616545 0.000000 16 H 4.924901 6.003942 3.226261 3.473895 3.304547 17 H 5.614384 5.939764 3.519832 4.300461 3.365491 18 H 3.716769 5.560904 3.687010 3.068849 4.324051 19 H 2.435719 4.763555 4.702289 3.729378 5.678793 16 17 18 19 16 H 0.000000 17 H 1.796860 0.000000 18 H 2.091300 3.724663 0.000000 19 H 3.727846 5.102453 1.799627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192419 0.5740380 0.5219987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4494374566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128308268009E-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 -0.000026502 -0.000034202 -0.000035517 2 6 0.000004155 0.000007620 0.000030233 3 6 0.000101569 0.000013705 0.000122779 4 6 0.000143417 0.000009830 0.000091125 5 6 0.000128246 -0.000040701 0.000040640 6 6 0.000039154 -0.000049751 -0.000013011 7 1 -0.000012273 0.000000261 -0.000005639 8 1 -0.000003980 0.000004115 0.000001899 9 6 0.000180717 0.000057849 0.000220569 10 6 0.000190448 0.000033552 0.000108949 11 1 0.000014789 -0.000006745 0.000004866 12 1 0.000000684 -0.000006993 -0.000003254 13 16 -0.000554045 0.000084397 -0.000407797 14 8 -0.000477266 0.000083550 -0.000080513 15 8 0.000196183 -0.000173319 -0.000139669 16 1 0.000024516 0.000003981 0.000023172 17 1 0.000013182 0.000006024 0.000021576 18 1 0.000018594 0.000005426 0.000011312 19 1 0.000018413 0.000001402 0.000008280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554045 RMS 0.000134393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023665302 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.69344 # 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 2.727952 -1.191062 -0.537209 2 6 0 1.621113 -1.544196 0.144301 3 6 0 0.782695 -0.554696 0.843273 4 6 0 1.179464 0.873564 0.725277 5 6 0 2.412659 1.170121 -0.023709 6 6 0 3.139828 0.205211 -0.618739 7 1 0 3.350921 -1.925744 -1.045480 8 1 0 1.304846 -2.584650 0.217422 9 6 0 -0.288401 -0.956162 1.548762 10 6 0 0.459121 1.874385 1.258830 11 1 0 2.705656 2.219214 -0.076707 12 1 0 4.049217 0.427117 -1.174226 13 16 0 -2.260225 -0.118959 -0.857859 14 8 0 -1.952010 1.254896 -0.859286 15 8 0 -3.199335 -0.956692 -0.225148 16 1 0 -0.926889 -0.287572 2.107628 17 1 0 -0.587710 -1.989874 1.642802 18 1 0 -0.461441 1.729053 1.806057 19 1 0 0.732048 2.916159 1.169670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469029 1.346806 7 H 1.089122 2.133868 3.470294 3.960673 3.392452 8 H 2.129972 1.089915 2.187474 3.497553 3.922206 9 C 3.674893 2.442240 1.343926 2.486092 3.780142 10 C 4.215485 3.778770 2.485523 1.343583 2.440739 11 H 3.441300 3.922797 3.498388 2.187056 1.090529 12 H 2.184042 3.394154 3.962881 3.470289 2.134025 13 S 5.112155 4.254457 3.513271 3.914445 4.918677 14 O 5.290414 4.648581 3.694853 3.530210 4.444740 15 O 5.940121 4.870150 4.142425 4.840147 6.004864 16 H 4.601013 3.453415 2.143042 2.774141 4.221380 17 H 4.047735 2.706110 2.139391 3.487698 4.665302 18 H 4.918353 4.220501 2.773146 2.143016 3.452666 19 H 4.875072 4.662251 3.486536 2.137723 2.701343 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 C 4.218958 4.573275 2.638726 0.000000 10 C 3.673908 5.302201 4.656477 2.941912 0.000000 11 H 2.130379 4.305295 5.012573 4.657204 2.636188 12 H 1.088483 2.457672 4.305693 5.305003 4.571995 13 S 5.415057 5.897849 4.466048 3.221928 3.981035 14 O 5.204471 6.186454 5.148643 3.668115 3.268598 15 O 6.456773 6.672170 4.809756 3.408855 4.858136 16 H 4.920783 5.561057 3.718883 1.080283 2.704726 17 H 4.881343 4.769044 2.442793 1.080273 4.021914 18 H 4.601182 6.001908 4.924587 2.703058 1.080746 19 H 4.042901 5.933751 5.611931 4.022424 1.080616 11 12 13 14 15 11 H 0.000000 12 H 2.494256 0.000000 13 S 5.544116 6.340926 0.000000 14 O 4.820393 6.066228 1.408005 0.000000 15 O 6.706514 7.440240 1.408562 2.617073 0.000000 16 H 4.924498 6.003581 3.255815 3.497522 3.324692 17 H 5.614214 5.939578 3.542730 4.318599 3.373023 18 H 3.716929 5.560859 3.707725 3.090417 4.339940 19 H 2.436045 4.763694 4.719800 3.752416 5.692123 16 17 18 19 16 H 0.000000 17 H 1.796925 0.000000 18 H 2.091498 3.724650 0.000000 19 H 3.727698 5.102428 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108287 0.5712513 0.5200678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1563886447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128927089764E-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=9.11D-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 -0.000025096 -0.000033367 -0.000031798 2 6 0.000005618 0.000005646 0.000031484 3 6 0.000095969 0.000008984 0.000120188 4 6 0.000132726 0.000006643 0.000083186 5 6 0.000118367 -0.000039713 0.000036341 6 6 0.000035587 -0.000047569 -0.000012518 7 1 -0.000011724 0.000000367 -0.000005017 8 1 -0.000003520 0.000003731 0.000002159 9 6 0.000179137 0.000051501 0.000214580 10 6 0.000171574 0.000029996 0.000093303 11 1 0.000013601 -0.000006414 0.000004328 12 1 0.000000479 -0.000006600 -0.000003053 13 16 -0.000529348 0.000087351 -0.000384806 14 8 -0.000455270 0.000079801 -0.000065452 15 8 0.000201003 -0.000155100 -0.000142824 16 1 0.000024333 0.000003140 0.000022302 17 1 0.000013451 0.000005352 0.000021254 18 1 0.000016738 0.000004940 0.000009733 19 1 0.000016376 0.000001310 0.000006611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529348 RMS 0.000128022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025730747 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.96270 # 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 2.726831 -1.192919 -0.538992 2 6 0 1.621534 -1.544301 0.145897 3 6 0 0.788157 -0.553768 0.849449 4 6 0 1.186315 0.873965 0.729624 5 6 0 2.418663 1.168408 -0.021644 6 6 0 3.141994 0.202452 -0.619637 7 1 0 3.346127 -1.928335 -1.050639 8 1 0 1.302865 -2.584059 0.218561 9 6 0 -0.279353 -0.953890 1.561004 10 6 0 0.467971 1.875997 1.263539 11 1 0 2.714209 2.216810 -0.073874 12 1 0 4.050661 0.422794 -1.176931 13 16 0 -2.269421 -0.116204 -0.866464 14 8 0 -1.969701 1.259363 -0.861834 15 8 0 -3.194250 -0.965846 -0.228919 16 1 0 -0.914491 -0.284252 2.122424 17 1 0 -0.579768 -1.987158 1.656322 18 1 0 -0.451924 1.732061 1.812238 19 1 0 0.742111 2.917353 1.173534 --------------------------------------------------------------------- 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 2.436900 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439055 2.875871 2.469031 1.346802 7 H 1.089104 2.133870 3.470300 3.960683 3.392468 8 H 2.129985 1.089921 2.187471 3.497528 3.922208 9 C 3.674814 2.442229 1.343869 2.486047 3.779975 10 C 4.215425 3.778659 2.485507 1.343559 2.440814 11 H 3.441329 3.922778 3.498328 2.187075 1.090514 12 H 2.184038 3.394112 3.962805 3.470300 2.134021 13 S 5.121434 4.266599 3.533355 3.933197 4.933769 14 O 5.308043 4.666157 3.717756 3.555518 4.468996 15 O 5.933541 4.864861 4.146354 4.846964 6.008561 16 H 4.600874 3.453376 2.142922 2.773941 4.221039 17 H 4.047693 2.706148 2.139362 3.487670 4.665164 18 H 4.918158 4.220246 2.773045 2.142945 3.452695 19 H 4.875059 4.662165 3.486521 2.137711 2.701497 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 C 4.218760 4.573218 2.638753 0.000000 10 C 3.673895 5.302088 4.656300 2.941978 0.000000 11 H 2.130375 4.305301 5.012559 4.656991 2.636363 12 H 1.088486 2.457667 4.305688 5.304768 4.572019 13 S 5.426406 5.903569 4.475356 3.248798 3.999886 14 O 5.225433 6.201217 5.162251 3.691329 3.292369 15 O 6.454888 6.661693 4.800302 3.420613 4.869843 16 H 4.920453 5.560954 3.718935 1.080282 2.704730 17 H 4.881178 4.769041 2.442899 1.080267 4.021940 18 H 4.601084 6.001647 4.924225 2.703190 1.080739 19 H 4.042969 5.933678 5.611769 4.022442 1.080591 11 12 13 14 15 11 H 0.000000 12 H 2.494260 0.000000 13 S 5.559470 6.350618 0.000000 14 O 4.845265 6.086369 1.407848 0.000000 15 O 6.712915 7.437459 1.408427 2.617568 0.000000 16 H 4.924074 6.003199 3.285959 3.521649 3.345248 17 H 5.614018 5.939366 3.566489 4.337386 3.381231 18 H 3.717095 5.560809 3.727576 3.110909 4.354926 19 H 2.436382 4.763824 4.736389 3.774331 5.704476 16 17 18 19 16 H 0.000000 17 H 1.796991 0.000000 18 H 2.091819 3.724680 0.000000 19 H 3.727600 5.102418 1.799605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025052 0.5685198 0.5181642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8683205399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129514908139E-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 -0.000023766 -0.000032663 -0.000028257 2 6 0.000006787 0.000003851 0.000032451 3 6 0.000090345 0.000004888 0.000117344 4 6 0.000122723 0.000003908 0.000075822 5 6 0.000109346 -0.000038739 0.000032459 6 6 0.000032467 -0.000045672 -0.000011909 7 1 -0.000011190 0.000000436 -0.000004428 8 1 -0.000003116 0.000003380 0.000002377 9 6 0.000176911 0.000046064 0.000207748 10 6 0.000154416 0.000026797 0.000079036 11 1 0.000012521 -0.000006104 0.000003841 12 1 0.000000320 -0.000006256 -0.000002848 13 16 -0.000504634 0.000089708 -0.000360996 14 8 -0.000435454 0.000075670 -0.000052125 15 8 0.000205041 -0.000138159 -0.000146082 16 1 0.000024070 0.000002408 0.000021329 17 1 0.000013633 0.000004801 0.000020821 18 1 0.000015045 0.000004505 0.000008298 19 1 0.000014536 0.000001177 0.000005119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504634 RMS 0.000121952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027890327 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.23196 # 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 2.725737 -1.194823 -0.540676 2 6 0 1.622033 -1.544506 0.147626 3 6 0 0.793670 -0.552980 0.855712 4 6 0 1.192977 0.874264 0.733791 5 6 0 2.424496 1.166641 -0.019692 6 6 0 3.144086 0.199661 -0.620531 7 1 0 3.341395 -1.930942 -1.055651 8 1 0 1.301037 -2.583581 0.219905 9 6 0 -0.270063 -0.951821 1.573514 10 6 0 0.476362 1.877503 1.267706 11 1 0 2.722510 2.214363 -0.071222 12 1 0 4.052035 0.418470 -1.179601 13 16 0 -2.278551 -0.113247 -0.875038 14 8 0 -1.987491 1.263995 -0.863977 15 8 0 -3.188790 -0.974924 -0.232944 16 1 0 -0.901796 -0.281178 2.137568 17 1 0 -0.571426 -1.984676 1.670262 18 1 0 -0.442924 1.734938 1.817767 19 1 0 0.751523 2.918471 1.176621 --------------------------------------------------------------------- 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 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960680 3.392483 8 H 2.130000 1.089927 2.187468 3.497492 3.922210 9 C 3.674734 2.442225 1.343817 2.486003 3.779793 10 C 4.215343 3.778530 2.485491 1.343536 2.440890 11 H 3.441358 3.922759 3.498258 2.187094 1.090499 12 H 2.184035 3.394071 3.962721 3.470307 2.134018 13 S 5.130740 4.278890 3.553505 3.951584 4.948573 14 O 5.325863 4.683981 3.740799 3.580521 4.493097 15 O 5.926608 4.859350 4.150084 4.853242 6.011718 16 H 4.600732 3.453344 2.142810 2.773754 4.220683 17 H 4.047641 2.706184 2.139330 3.487640 4.665007 18 H 4.917943 4.219973 2.772955 2.142880 3.452726 19 H 4.875020 4.662058 3.486506 2.137700 2.701650 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493199 0.000000 9 C 4.218549 4.573163 2.638798 0.000000 10 C 3.673872 5.301948 4.656098 2.942065 0.000000 11 H 2.130373 4.305308 5.012545 4.656755 2.636547 12 H 1.088489 2.457664 4.305685 5.304514 4.572037 13 S 5.437616 5.909351 4.484963 3.276070 4.017958 14 O 5.246441 6.216219 5.176201 3.714937 3.315273 15 O 6.452533 6.650875 4.790761 3.432607 4.880741 16 H 4.920109 5.560849 3.719001 1.080281 2.704789 17 H 4.880992 4.769031 2.443019 1.080263 4.021981 18 H 4.600979 6.001357 4.923837 2.703371 1.080731 19 H 4.043023 5.933573 5.611582 4.022477 1.080567 11 12 13 14 15 11 H 0.000000 12 H 2.494268 0.000000 13 S 5.574450 6.360173 0.000000 14 O 4.869883 6.106587 1.407705 0.000000 15 O 6.718718 7.434195 1.408299 2.618029 0.000000 16 H 4.923623 6.002796 3.316542 3.546204 3.366148 17 H 5.613796 5.939126 3.590972 4.356773 3.390043 18 H 3.717270 5.560751 3.746533 3.130371 4.369044 19 H 2.436733 4.763944 4.752048 3.795198 5.715895 16 17 18 19 16 H 0.000000 17 H 1.797060 0.000000 18 H 2.092261 3.724754 0.000000 19 H 3.727550 5.102423 1.799589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942926 0.5658463 0.5162878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5854489437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130073430631E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-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 -0.000022481 -0.000032071 -0.000024832 2 6 0.000007654 0.000002241 0.000033125 3 6 0.000084657 0.000001452 0.000114091 4 6 0.000113323 0.000001636 0.000068945 5 6 0.000101094 -0.000037773 0.000028921 6 6 0.000029755 -0.000044027 -0.000011176 7 1 -0.000010664 0.000000468 -0.000003860 8 1 -0.000002764 0.000003063 0.000002558 9 6 0.000173747 0.000041504 0.000199875 10 6 0.000138904 0.000023932 0.000066088 11 1 0.000011539 -0.000005819 0.000003401 12 1 0.000000204 -0.000005959 -0.000002632 13 16 -0.000479478 0.000091408 -0.000336153 14 8 -0.000417564 0.000071010 -0.000040284 15 8 0.000208281 -0.000122347 -0.000149359 16 1 0.000023695 0.000001788 0.000020245 17 1 0.000013696 0.000004368 0.000020254 18 1 0.000013514 0.000004118 0.000006996 19 1 0.000012886 0.000001008 0.000003799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479478 RMS 0.000116073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030161672 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.50123 # 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 2.724671 -1.196783 -0.542250 2 6 0 1.622598 -1.544809 0.149480 3 6 0 0.799215 -0.552317 0.862033 4 6 0 1.199456 0.874470 0.737774 5 6 0 2.430172 1.164817 -0.017851 6 6 0 3.146115 0.196828 -0.621409 7 1 0 3.336728 -1.933583 -1.060495 8 1 0 1.299341 -2.583211 0.221447 9 6 0 -0.260582 -0.949927 1.586221 10 6 0 0.484318 1.878915 1.271346 11 1 0 2.730581 2.211869 -0.068749 12 1 0 4.053357 0.414126 -1.182219 13 16 0 -2.287581 -0.110100 -0.883535 14 8 0 -2.005431 1.268791 -0.865727 15 8 0 -3.182949 -0.983942 -0.237249 16 1 0 -0.888860 -0.278308 2.152966 17 1 0 -0.562746 -1.982395 1.684544 18 1 0 -0.434418 1.737700 1.822658 19 1 0 0.760327 2.919521 1.178966 --------------------------------------------------------------------- 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 2.873122 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 1.089067 2.133876 3.470300 3.960665 3.392496 8 H 2.130019 1.089932 2.187466 3.497446 3.922213 9 C 3.674651 2.442228 1.343768 2.485960 3.779596 10 C 4.215238 3.778380 2.485475 1.343514 2.440966 11 H 3.441388 3.922739 3.498179 2.187112 1.090484 12 H 2.184032 3.394030 3.962628 3.470308 2.134015 13 S 5.140041 4.291272 3.573636 3.969565 4.963065 14 O 5.343927 4.702083 3.763990 3.605274 4.517109 15 O 5.919316 4.853598 4.153595 4.858996 6.014352 16 H 4.600585 3.453317 2.142705 2.773577 4.220311 17 H 4.047580 2.706220 2.139295 3.487608 4.664831 18 H 4.917705 4.219681 2.772874 2.142821 3.452759 19 H 4.874955 4.661930 3.486491 2.137689 2.701803 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442324 2.493259 0.000000 9 C 4.218324 4.573109 2.638861 0.000000 10 C 3.673840 5.301780 4.655870 2.942171 0.000000 11 H 2.130374 4.305316 5.012530 4.656494 2.636742 12 H 1.088492 2.457663 4.305684 5.304241 4.572048 13 S 5.448666 5.915172 4.494806 3.303593 4.035234 14 O 5.267562 6.231516 5.190509 3.738884 3.337392 15 O 6.449717 6.639710 4.781108 3.444768 4.890875 16 H 4.919749 5.560743 3.719081 1.080280 2.704900 17 H 4.880786 4.769016 2.443153 1.080260 4.022038 18 H 4.600865 6.001036 4.923421 2.703601 1.080723 19 H 4.043066 5.933434 5.611367 4.022528 1.080544 11 12 13 14 15 11 H 0.000000 12 H 2.494280 0.000000 13 S 5.589040 6.369578 0.000000 14 O 4.894321 6.126951 1.407574 0.000000 15 O 6.723946 7.430457 1.408180 2.618461 0.000000 16 H 4.923145 6.002369 3.347394 3.571099 3.387313 17 H 5.613545 5.938859 3.616017 4.376692 3.399362 18 H 3.717455 5.560688 3.764579 3.148868 4.382348 19 H 2.437101 4.764057 4.766786 3.815114 5.726440 16 17 18 19 16 H 0.000000 17 H 1.797132 0.000000 18 H 2.092824 3.724870 0.000000 19 H 3.727547 5.102442 1.799570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862140 0.5632334 0.5144382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3079731602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130603800017E-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=1.96D-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 -0.000021212 -0.000031564 -0.000021479 2 6 0.000008211 0.000000816 0.000033504 3 6 0.000078891 -0.000001321 0.000110308 4 6 0.000104468 -0.000000175 0.000062479 5 6 0.000093524 -0.000036799 0.000025668 6 6 0.000027417 -0.000042609 -0.000010311 7 1 -0.000010132 0.000000462 -0.000003307 8 1 -0.000002463 0.000002781 0.000002699 9 6 0.000169438 0.000037766 0.000190878 10 6 0.000124948 0.000021387 0.000054382 11 1 0.000010641 -0.000005557 0.000002993 12 1 0.000000126 -0.000005703 -0.000002407 13 16 -0.000453603 0.000092444 -0.000310214 14 8 -0.000401333 0.000065663 -0.000029669 15 8 0.000210723 -0.000107506 -0.000152576 16 1 0.000023179 0.000001281 0.000019051 17 1 0.000013621 0.000004044 0.000019543 18 1 0.000012136 0.000003777 0.000005815 19 1 0.000011420 0.000000811 0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453603 RMS 0.000110304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032574359 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.77049 # 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 2.723634 -1.198810 -0.543701 2 6 0 1.623214 -1.545207 0.151454 3 6 0 0.804770 -0.551764 0.868381 4 6 0 1.205759 0.874593 0.741567 5 6 0 2.435708 1.162932 -0.016119 6 6 0 3.148095 0.193939 -0.622262 7 1 0 3.332133 -1.936276 -1.065141 8 1 0 1.297754 -2.582943 0.223183 9 6 0 -0.250965 -0.948170 1.599049 10 6 0 0.491869 1.880249 1.274476 11 1 0 2.738449 2.209324 -0.066454 12 1 0 4.054648 0.409737 -1.184767 13 16 0 -2.296476 -0.106772 -0.891904 14 8 0 -2.023581 1.273750 -0.867090 15 8 0 -3.176722 -0.992924 -0.241858 16 1 0 -0.875751 -0.275598 2.168514 17 1 0 -0.553802 -1.980276 1.699077 18 1 0 -0.426375 1.740372 1.826931 19 1 0 0.768576 2.920513 1.180607 --------------------------------------------------------------------- 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 1.089049 2.133880 3.470295 3.960637 3.392509 8 H 2.130040 1.089938 2.187465 3.497391 3.922217 9 C 3.674566 2.442239 1.343722 2.485917 3.779382 10 C 4.215109 3.778210 2.485459 1.343493 2.441043 11 H 3.441418 3.922720 3.498090 2.187131 1.090469 12 H 2.184030 3.393989 3.962525 3.470306 2.134012 13 S 5.149301 4.303680 3.593654 3.987098 4.977219 14 O 5.362293 4.720495 3.787339 3.629840 4.541111 15 O 5.911658 4.847587 4.156865 4.864245 6.016480 16 H 4.600435 3.453297 2.142607 2.773409 4.219922 17 H 4.047510 2.706256 2.139257 3.487573 4.664636 18 H 4.917443 4.219368 2.772801 2.142767 3.452795 19 H 4.874865 4.661783 3.486475 2.137679 2.701957 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493322 0.000000 9 C 4.218085 4.573057 2.638943 0.000000 10 C 3.673798 5.301582 4.655615 2.942295 0.000000 11 H 2.130377 4.305326 5.012516 4.656206 2.636950 12 H 1.088494 2.457665 4.305685 5.303946 4.572054 13 S 5.459532 5.921008 4.504812 3.331203 4.051707 14 O 5.288872 6.247173 5.205194 3.763102 3.358815 15 O 6.446445 6.628190 4.771306 3.457021 4.900301 16 H 4.919372 5.560635 3.719177 1.080278 2.705062 17 H 4.880560 4.768997 2.443304 1.080259 4.022110 18 H 4.600743 6.000684 4.922975 2.703879 1.080715 19 H 4.043099 5.933263 5.611125 4.022594 1.080522 11 12 13 14 15 11 H 0.000000 12 H 2.494297 0.000000 13 S 5.603226 6.378819 0.000000 14 O 4.918663 6.147545 1.407455 0.000000 15 O 6.728625 7.426254 1.408068 2.618866 0.000000 16 H 4.922637 6.001917 3.378331 3.596232 3.408653 17 H 5.613267 5.938563 3.641444 4.397062 3.409076 18 H 3.717652 5.560619 3.781704 3.166473 4.394906 19 H 2.437489 4.764164 4.780618 3.834193 5.736181 16 17 18 19 16 H 0.000000 17 H 1.797206 0.000000 18 H 2.093502 3.725025 0.000000 19 H 3.727585 5.102473 1.799549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782936 0.5606835 0.5126144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0360931480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131106739169E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-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 -0.000019935 -0.000031119 -0.000018179 2 6 0.000008458 -0.000000425 0.000033590 3 6 0.000073062 -0.000003437 0.000105930 4 6 0.000096108 -0.000001549 0.000056347 5 6 0.000086559 -0.000035807 0.000022654 6 6 0.000025419 -0.000041389 -0.000009319 7 1 -0.000009589 0.000000420 -0.000002766 8 1 -0.000002208 0.000002535 0.000002804 9 6 0.000163866 0.000034782 0.000180773 10 6 0.000112438 0.000019158 0.000043838 11 1 0.000009820 -0.000005317 0.000002616 12 1 0.000000083 -0.000005487 -0.000002170 13 16 -0.000426903 0.000092877 -0.000283257 14 8 -0.000386502 0.000059458 -0.000020025 15 8 0.000212389 -0.000093477 -0.000155671 16 1 0.000022510 0.000000881 0.000017759 17 1 0.000013396 0.000003819 0.000018690 18 1 0.000010904 0.000003480 0.000004748 19 1 0.000010126 0.000000597 0.000001640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426903 RMS 0.000104605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035172531 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.03975 # 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 2.722629 -1.200914 -0.545017 2 6 0 1.623866 -1.545694 0.153541 3 6 0 0.810312 -0.551301 0.874723 4 6 0 1.211895 0.874646 0.745161 5 6 0 2.441120 1.160983 -0.014498 6 6 0 3.150042 0.190980 -0.623077 7 1 0 3.327615 -1.939045 -1.069559 8 1 0 1.296248 -2.582769 0.225105 9 6 0 -0.241273 -0.946512 1.611916 10 6 0 0.499050 1.881521 1.277114 11 1 0 2.746141 2.206720 -0.064339 12 1 0 4.055932 0.405277 -1.187226 13 16 0 -2.305198 -0.103277 -0.900097 14 8 0 -2.042009 1.278871 -0.868062 15 8 0 -3.170098 -1.001894 -0.246800 16 1 0 -0.862540 -0.272994 2.184103 17 1 0 -0.544680 -1.978274 1.713768 18 1 0 -0.418762 1.742981 1.830606 19 1 0 0.776331 2.921460 1.181587 --------------------------------------------------------------------- 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 2.832357 2.526295 1.473114 0.000000 6 C 1.458130 2.438931 2.875539 2.468985 1.346790 7 H 1.089031 2.133884 3.470285 3.960598 3.392521 8 H 2.130065 1.089945 2.187464 3.497326 3.922221 9 C 3.674479 2.442257 1.343680 2.485875 3.779152 10 C 4.214959 3.778020 2.485443 1.343473 2.441122 11 H 3.441449 3.922701 3.497992 2.187150 1.090453 12 H 2.184028 3.393949 3.962414 3.470299 2.134011 13 S 5.158483 4.316048 3.613463 4.004142 4.991010 14 O 5.381029 4.739249 3.810847 3.654281 4.565185 15 O 5.903625 4.841290 4.159869 4.869009 6.018121 16 H 4.600280 3.453283 2.142514 2.773249 4.219515 17 H 4.047432 2.706293 2.139217 3.487535 4.664422 18 H 4.917159 4.219036 2.772736 2.142718 3.452834 19 H 4.874752 4.661616 3.486458 2.137670 2.702114 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493389 0.000000 9 C 4.217831 4.573006 2.639044 0.000000 10 C 3.673747 5.301356 4.655334 2.942438 0.000000 11 H 2.130383 4.305339 5.012502 4.655893 2.637171 12 H 1.088497 2.457668 4.305689 5.303631 4.572054 13 S 5.470190 5.926833 4.514906 3.358727 4.067368 14 O 5.310453 6.263261 5.220271 3.787515 3.379637 15 O 6.442725 6.616303 4.761314 3.469281 4.909077 16 H 4.918978 5.560526 3.719288 1.080277 2.705271 17 H 4.880315 4.768974 2.443470 1.080260 4.022195 18 H 4.600612 6.000302 4.922500 2.704201 1.080706 19 H 4.043122 5.933061 5.610857 4.022674 1.080501 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 S 5.616993 6.387883 0.000000 14 O 4.943001 6.168462 1.407348 0.000000 15 O 6.732784 7.421594 1.407964 2.619244 0.000000 16 H 4.922099 6.001440 3.409158 3.621483 3.430074 17 H 5.612961 5.938241 3.667060 4.417785 3.419059 18 H 3.717860 5.560545 3.797901 3.183259 4.406791 19 H 2.437896 4.764267 4.793565 3.852557 5.745198 16 17 18 19 16 H 0.000000 17 H 1.797284 0.000000 18 H 2.094291 3.725217 0.000000 19 H 3.727664 5.102517 1.799524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705569 0.5581997 0.5108154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7700368815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131582719225E-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=6.46D-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=6.66D-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=9.97D-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 -0.000018636 -0.000030712 -0.000014933 2 6 0.000008409 -0.000001492 0.000033386 3 6 0.000067195 -0.000004920 0.000100940 4 6 0.000088209 -0.000002508 0.000050515 5 6 0.000080138 -0.000034793 0.000019846 6 6 0.000023730 -0.000040341 -0.000008214 7 1 -0.000009031 0.000000344 -0.000002238 8 1 -0.000001996 0.000002323 0.000002875 9 6 0.000157022 0.000032467 0.000169682 10 6 0.000101257 0.000017237 0.000034365 11 1 0.000009066 -0.000005098 0.000002263 12 1 0.000000070 -0.000005305 -0.000001921 13 16 -0.000399441 0.000092852 -0.000255498 14 8 -0.000372821 0.000052182 -0.000011123 15 8 0.000213325 -0.000080101 -0.000158598 16 1 0.000021682 0.000000586 0.000016391 17 1 0.000013018 0.000003675 0.000017705 18 1 0.000009810 0.000003226 0.000003783 19 1 0.000008995 0.000000377 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399441 RMS 0.000098973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038018781 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.30902 # 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 2.721659 -1.203109 -0.546183 2 6 0 1.624536 -1.546267 0.155734 3 6 0 0.815813 -0.550907 0.881022 4 6 0 1.217873 0.874640 0.748548 5 6 0 2.446429 1.158965 -0.012987 6 6 0 3.151973 0.187933 -0.623843 7 1 0 3.323183 -1.941912 -1.073714 8 1 0 1.294794 -2.582681 0.227206 9 6 0 -0.231573 -0.944911 1.624737 10 6 0 0.505897 1.882750 1.279274 11 1 0 2.753688 2.204050 -0.062407 12 1 0 4.057235 0.400716 -1.189575 13 16 0 -2.313707 -0.099626 -0.908069 14 8 0 -2.060779 1.284148 -0.868627 15 8 0 -3.163068 -1.010880 -0.252104 16 1 0 -0.849308 -0.270444 2.199622 17 1 0 -0.535468 -1.976340 1.728516 18 1 0 -0.411543 1.745556 1.833702 19 1 0 0.783655 2.922374 1.181942 --------------------------------------------------------------------- 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 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 1.089014 2.133888 3.470273 3.960547 3.392532 8 H 2.130092 1.089951 2.187465 3.497253 3.922228 9 C 3.674389 2.442281 1.343640 2.485833 3.778906 10 C 4.214786 3.777811 2.485426 1.343454 2.441203 11 H 3.441482 3.922683 3.497886 2.187169 1.090437 12 H 2.184027 3.393910 3.962294 3.470289 2.134009 13 S 5.167548 4.328303 3.632960 4.020651 5.004410 14 O 5.400197 4.758373 3.834512 3.678656 4.589414 15 O 5.895205 4.834680 4.162577 4.873308 6.019291 16 H 4.600121 3.453274 2.142427 2.773097 4.219091 17 H 4.047347 2.706330 2.139174 3.487496 4.664191 18 H 4.916852 4.218684 2.772679 2.142674 3.452876 19 H 4.874617 4.661431 3.486441 2.137661 2.702274 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442339 2.493460 0.000000 9 C 4.217562 4.572957 2.639162 0.000000 10 C 3.673687 5.301103 4.655028 2.942597 0.000000 11 H 2.130391 4.305353 5.012489 4.655555 2.637405 12 H 1.088499 2.457674 4.305695 5.303295 4.572050 13 S 5.480614 5.932621 4.525007 3.385985 4.082211 14 O 5.332391 6.279855 5.235751 3.812029 3.399946 15 O 6.438562 6.604038 4.751087 3.481457 4.917267 16 H 4.918568 5.560415 3.719413 1.080275 2.705525 17 H 4.880050 4.768948 2.443653 1.080263 4.022293 18 H 4.600474 5.999889 4.921997 2.704565 1.080698 19 H 4.043137 5.932830 5.610563 4.022767 1.080482 11 12 13 14 15 11 H 0.000000 12 H 2.494345 0.000000 13 S 5.630325 6.396757 0.000000 14 O 4.967425 6.189795 1.407252 0.000000 15 O 6.736450 7.416484 1.407866 2.619598 0.000000 16 H 4.921532 6.000940 3.439678 3.646720 3.451476 17 H 5.612630 5.937893 3.692664 4.438751 3.429176 18 H 3.718082 5.560466 3.813165 3.199290 4.418078 19 H 2.438324 4.764366 4.805651 3.870326 5.753572 16 17 18 19 16 H 0.000000 17 H 1.797364 0.000000 18 H 2.095183 3.725444 0.000000 19 H 3.727778 5.102571 1.799497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630313 0.5557853 0.5090404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5100892890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132032126452E-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 -0.000017312 -0.000030325 -0.000011762 2 6 0.000008085 -0.000002392 0.000032906 3 6 0.000061339 -0.000005810 0.000095386 4 6 0.000080752 -0.000003084 0.000044932 5 6 0.000074216 -0.000033753 0.000017226 6 6 0.000022316 -0.000039439 -0.000007009 7 1 -0.000008456 0.000000235 -0.000001727 8 1 -0.000001825 0.000002144 0.000002909 9 6 0.000148980 0.000030735 0.000157804 10 6 0.000091289 0.000015619 0.000025877 11 1 0.000008369 -0.000004900 0.000001931 12 1 0.000000086 -0.000005154 -0.000001662 13 16 -0.000371448 0.000092536 -0.000227264 14 8 -0.000360042 0.000043658 -0.000002762 15 8 0.000213601 -0.000067237 -0.000161322 16 1 0.000020699 0.000000390 0.000014968 17 1 0.000012498 0.000003600 0.000016616 18 1 0.000008839 0.000003014 0.000002907 19 1 0.000008014 0.000000162 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371448 RMS 0.000093440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041185071 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.57828 # 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 2.720724 -1.205407 -0.547182 2 6 0 1.625205 -1.546919 0.158024 3 6 0 0.821245 -0.550561 0.887242 4 6 0 1.223701 0.874589 0.751716 5 6 0 2.451652 1.156873 -0.011590 6 6 0 3.153904 0.184782 -0.624546 7 1 0 3.318845 -1.944903 -1.077569 8 1 0 1.293360 -2.582670 0.229479 9 6 0 -0.221938 -0.943324 1.637426 10 6 0 0.512445 1.883957 1.280968 11 1 0 2.761118 2.201306 -0.060664 12 1 0 4.058584 0.396025 -1.191790 13 16 0 -2.321962 -0.095830 -0.915773 14 8 0 -2.079954 1.289573 -0.868760 15 8 0 -3.155619 -1.019909 -0.257802 16 1 0 -0.836138 -0.267891 2.214955 17 1 0 -0.526264 -1.974426 1.743222 18 1 0 -0.404685 1.748131 1.836229 19 1 0 0.790611 2.923271 1.181706 --------------------------------------------------------------------- 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 2.438878 2.875331 2.468930 1.346787 7 H 1.088997 2.133893 3.470257 3.960486 3.392544 8 H 2.130123 1.089958 2.187467 3.497173 3.922236 9 C 3.674297 2.442313 1.343603 2.485791 3.778645 10 C 4.214593 3.777584 2.485408 1.343434 2.441286 11 H 3.441516 3.922667 3.497772 2.187189 1.090421 12 H 2.184027 3.393871 3.962166 3.470274 2.134009 13 S 5.176457 4.340372 3.652040 4.036578 5.017390 14 O 5.419857 4.777884 3.858314 3.703011 4.613871 15 O 5.886388 4.827726 4.164956 4.877160 6.020007 16 H 4.599957 3.453271 2.142345 2.772952 4.218651 17 H 4.047255 2.706369 2.139129 3.487455 4.663945 18 H 4.916525 4.218314 2.772627 2.142634 3.452923 19 H 4.874461 4.661230 3.486424 2.137652 2.702438 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493534 0.000000 9 C 4.217280 4.572910 2.639298 0.000000 10 C 3.673619 5.300825 4.654697 2.942771 0.000000 11 H 2.130402 4.305370 5.012477 4.655194 2.637653 12 H 1.088501 2.457683 4.305705 5.302941 4.572042 13 S 5.490780 5.938346 4.535034 3.412796 4.096229 14 O 5.354762 6.297021 5.251632 3.836538 3.419818 15 O 6.433962 6.591383 4.740578 3.493457 4.924931 16 H 4.918141 5.560303 3.719553 1.080274 2.705820 17 H 4.879768 4.768920 2.443851 1.080268 4.022402 18 H 4.600329 5.999449 4.921466 2.704967 1.080690 19 H 4.043144 5.932572 5.610247 4.022871 1.080464 11 12 13 14 15 11 H 0.000000 12 H 2.494375 0.000000 13 S 5.643204 6.405425 0.000000 14 O 4.992019 6.211637 1.407167 0.000000 15 O 6.739649 7.410933 1.407776 2.619929 0.000000 16 H 4.920938 6.000416 3.469688 3.671793 3.472758 17 H 5.612274 5.937521 3.718052 4.459831 3.439289 18 H 3.718316 5.560383 3.827487 3.214617 4.428843 19 H 2.438773 4.764462 4.816898 3.887612 5.761387 16 17 18 19 16 H 0.000000 17 H 1.797447 0.000000 18 H 2.096170 3.725703 0.000000 19 H 3.727926 5.102636 1.799468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557453 0.5534445 0.5072891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2566206456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132455406577E-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=1.68D-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 -0.000015977 -0.000029936 -0.000008690 2 6 0.000007504 -0.000003134 0.000032172 3 6 0.000055561 -0.000006157 0.000089326 4 6 0.000073729 -0.000003315 0.000039602 5 6 0.000068752 -0.000032683 0.000014791 6 6 0.000021155 -0.000038656 -0.000005723 7 1 -0.000007867 0.000000098 -0.000001241 8 1 -0.000001691 0.000001997 0.000002913 9 6 0.000139884 0.000029498 0.000145391 10 6 0.000082425 0.000014291 0.000018276 11 1 0.000007729 -0.000004721 0.000001620 12 1 0.000000122 -0.000005032 -0.000001395 13 16 -0.000343235 0.000092203 -0.000198984 14 8 -0.000347926 0.000033700 0.000005217 15 8 0.000213251 -0.000054815 -0.000163791 16 1 0.000019585 0.000000281 0.000013528 17 1 0.000011849 0.000003577 0.000015448 18 1 0.000007984 0.000002840 0.000002116 19 1 0.000007165 -0.000000039 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347926 RMS 0.000088064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044741507 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.84754 # 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 2.719827 -1.207821 -0.547999 2 6 0 1.625852 -1.547643 0.160403 3 6 0 0.826575 -0.550239 0.893343 4 6 0 1.229384 0.874507 0.754652 5 6 0 2.456806 1.154704 -0.010307 6 6 0 3.155852 0.181511 -0.625173 7 1 0 3.314610 -1.948043 -1.081087 8 1 0 1.291912 -2.582724 0.231914 9 6 0 -0.212440 -0.941706 1.649898 10 6 0 0.518728 1.885163 1.282202 11 1 0 2.768459 2.198482 -0.059115 12 1 0 4.060006 0.391173 -1.193847 13 16 0 -2.329922 -0.091901 -0.923170 14 8 0 -2.099584 1.295131 -0.868417 15 8 0 -3.147740 -1.029006 -0.263924 16 1 0 -0.823117 -0.265279 2.229990 17 1 0 -0.517166 -1.972481 1.757785 18 1 0 -0.398157 1.750739 1.838193 19 1 0 0.797262 2.924164 1.180909 --------------------------------------------------------------------- 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 2.437173 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 C 3.674202 2.442350 1.343568 2.485750 3.778372 10 C 4.214382 3.777342 2.485390 1.343416 2.441371 11 H 3.441551 3.922651 3.497650 2.187208 1.090405 12 H 2.184028 3.393833 3.962031 3.470256 2.134009 13 S 5.185172 4.352180 3.670595 4.051876 5.029921 14 O 5.440051 4.797782 3.882215 3.727373 4.638616 15 O 5.877161 4.820396 4.166973 4.880581 6.020286 16 H 4.599789 3.453273 2.142268 2.772813 4.218196 17 H 4.047156 2.706408 2.139082 3.487413 4.663683 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.874287 4.661014 3.486407 2.137643 2.702604 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 C 4.216985 4.572863 2.639450 0.000000 10 C 3.673545 5.300524 4.654345 2.942958 0.000000 11 H 2.130415 4.305389 5.012467 4.654812 2.637914 12 H 1.088504 2.457694 4.305717 5.302570 4.572031 13 S 5.500662 5.943984 4.544899 3.438980 4.109411 14 O 5.377632 6.314816 5.267896 3.860915 3.439311 15 O 6.428929 6.578325 4.729736 3.505185 4.932127 16 H 4.917700 5.560190 3.719705 1.080271 2.706151 17 H 4.879470 4.768889 2.444063 1.080275 4.022521 18 H 4.600177 5.998985 4.920911 2.705404 1.080682 19 H 4.043146 5.932290 5.609910 4.022985 1.080447 11 12 13 14 15 11 H 0.000000 12 H 2.494409 0.000000 13 S 5.655612 6.413876 0.000000 14 O 5.016858 6.234067 1.407092 0.000000 15 O 6.742406 7.404948 1.407692 2.620239 0.000000 16 H 4.920320 5.999873 3.498991 3.696535 3.493816 17 H 5.611897 5.937128 3.743019 4.480878 3.449257 18 H 3.718563 5.560297 3.840855 3.229268 4.439153 19 H 2.439240 4.764557 4.827327 3.904511 5.768721 16 17 18 19 16 H 0.000000 17 H 1.797532 0.000000 18 H 2.097243 3.725990 0.000000 19 H 3.728103 5.102709 1.799437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487295 0.5511822 0.5055619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0101115271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\exo from ts pm6 6 IRC.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853171462E-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=9.59D-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 -0.000014649 -0.000029525 -0.000005766 2 6 0.000006689 -0.000003719 0.000031209 3 6 0.000049925 -0.000006032 0.000082897 4 6 0.000067136 -0.000003245 0.000034518 5 6 0.000063727 -0.000031592 0.000012546 6 6 0.000020203 -0.000037974 -0.000004388 7 1 -0.000007268 -0.000000061 -0.000000785 8 1 -0.000001589 0.000001886 0.000002885 9 6 0.000129964 0.000028682 0.000132734 10 6 0.000074555 0.000013244 0.000011470 11 1 0.000007144 -0.000004560 0.000001337 12 1 0.000000179 -0.000004933 -0.000001122 13 16 -0.000315273 0.000092026 -0.000171072 14 8 -0.000336257 0.000022170 0.000012938 15 8 0.000212395 -0.000042695 -0.000166023 16 1 0.000018357 0.000000245 0.000012092 17 1 0.000011090 0.000003598 0.000014226 18 1 0.000007231 0.000002703 0.000001399 19 1 0.000006440 -0.000000217 -0.000001095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336257 RMS 0.000082928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048808591 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.11679 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11679 2 -0.00952 -11.84754 3 -0.00948 -11.57828 4 -0.00943 -11.30902 5 -0.00938 -11.03975 6 -0.00933 -10.77049 7 -0.00928 -10.50123 8 -0.00922 -10.23196 9 -0.00916 -9.96270 10 -0.00910 -9.69344 11 -0.00904 -9.42419 12 -0.00897 -9.15493 13 -0.00890 -8.88567 14 -0.00882 -8.61640 15 -0.00874 -8.34714 16 -0.00865 -8.07787 17 -0.00856 -7.80859 18 -0.00845 -7.53931 19 -0.00835 -7.27003 20 -0.00823 -7.00075 21 -0.00811 -6.73147 22 -0.00798 -6.46219 23 -0.00784 -6.19290 24 -0.00768 -5.92362 25 -0.00752 -5.65434 26 -0.00734 -5.38506 27 -0.00715 -5.11578 28 -0.00695 -4.84650 29 -0.00673 -4.57723 30 -0.00649 -4.30795 31 -0.00623 -4.03868 32 -0.00595 -3.76940 33 -0.00564 -3.50013 34 -0.00531 -3.23087 35 -0.00494 -2.96160 36 -0.00454 -2.69234 37 -0.00411 -2.42309 38 -0.00365 -2.15383 39 -0.00315 -1.88458 40 -0.00262 -1.61533 41 -0.00207 -1.34609 42 -0.00151 -1.07685 43 -0.00098 -0.80761 44 -0.00050 -0.53839 45 -0.00014 -0.26920 46 0.00000 0.00000 47 -0.00020 0.26920 48 -0.00092 0.53835 49 -0.00239 0.80755 50 -0.00481 1.07678 51 -0.00831 1.34602 52 -0.01289 1.61528 53 -0.01838 1.88454 54 -0.02450 2.15380 55 -0.03094 2.42306 56 -0.03738 2.69231 57 -0.04350 2.96153 58 -0.04902 3.23067 59 -0.05370 3.49959 60 -0.05744 3.76807 61 -0.06032 4.03614 62 -0.06255 4.30432 63 -0.06427 4.57255 64 -0.06564 4.84081 65 -0.06675 5.10939 66 -0.06768 5.37821 67 -0.06846 5.64714 68 -0.06912 5.91606 69 -0.06967 6.18493 70 -0.07015 6.45375 71 -0.07056 6.72260 72 -0.07093 6.99152 73 -0.07126 7.26054 74 -0.07156 7.52964 75 -0.07184 7.79879 76 -0.07210 8.06797 77 -0.07234 8.33716 78 -0.07257 8.60638 79 -0.07278 8.87560 80 -0.07299 9.14482 81 -0.07318 9.41406 82 -0.07336 9.68331 83 -0.07353 9.95257 84 -0.07370 10.22183 85 -0.07385 10.49110 86 -0.07400 10.76037 87 -0.07414 11.02965 88 -0.07427 11.29893 89 -0.07439 11.56821 90 -0.07450 11.83749 91 -0.07460 12.10677 92 -0.07470 12.37605 93 -0.07479 12.64534 94 -0.07487 12.91462 95 -0.07494 13.18390 96 -0.07500 13.45318 97 -0.07506 13.72247 98 -0.07510 13.99175 99 -0.07514 14.26103 -------------------------------------------------------------------------- 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 2.719827 -1.207821 -0.547999 2 6 0 1.625852 -1.547643 0.160403 3 6 0 0.826575 -0.550239 0.893343 4 6 0 1.229384 0.874507 0.754652 5 6 0 2.456806 1.154704 -0.010307 6 6 0 3.155852 0.181511 -0.625173 7 1 0 3.314610 -1.948043 -1.081087 8 1 0 1.291912 -2.582724 0.231914 9 6 0 -0.212440 -0.941706 1.649898 10 6 0 0.518728 1.885163 1.282202 11 1 0 2.768459 2.198482 -0.059115 12 1 0 4.060006 0.391173 -1.193847 13 16 0 -2.329922 -0.091901 -0.923170 14 8 0 -2.099584 1.295131 -0.868417 15 8 0 -3.147740 -1.029006 -0.263924 16 1 0 -0.823117 -0.265279 2.229990 17 1 0 -0.517166 -1.972481 1.757785 18 1 0 -0.398157 1.750739 1.838193 19 1 0 0.797262 2.924164 1.180909 --------------------------------------------------------------------- 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 2.437173 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438853 2.875218 2.468895 1.346785 7 H 1.088980 2.133898 3.470237 3.960416 3.392556 8 H 2.130156 1.089965 2.187469 3.497086 3.922246 9 C 3.674202 2.442350 1.343568 2.485750 3.778372 10 C 4.214382 3.777342 2.485390 1.343416 2.441371 11 H 3.441551 3.922651 3.497650 2.187208 1.090405 12 H 2.184028 3.393833 3.962031 3.470256 2.134009 13 S 5.185172 4.352180 3.670595 4.051876 5.029921 14 O 5.440051 4.797782 3.882215 3.727373 4.638616 15 O 5.877161 4.820396 4.166973 4.880581 6.020286 16 H 4.599789 3.453273 2.142268 2.772813 4.218196 17 H 4.047156 2.706408 2.139082 3.487413 4.663683 18 H 4.916179 4.217928 2.772582 2.142599 3.452973 19 H 4.874287 4.661014 3.486407 2.137643 2.702604 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442363 2.493612 0.000000 9 C 4.216985 4.572863 2.639450 0.000000 10 C 3.673545 5.300524 4.654345 2.942958 0.000000 11 H 2.130415 4.305389 5.012467 4.654812 2.637914 12 H 1.088504 2.457694 4.305717 5.302570 4.572031 13 S 5.500662 5.943984 4.544899 3.438980 4.109411 14 O 5.377632 6.314816 5.267896 3.860915 3.439311 15 O 6.428929 6.578325 4.729736 3.505185 4.932127 16 H 4.917700 5.560190 3.719705 1.080271 2.706151 17 H 4.879470 4.768889 2.444063 1.080275 4.022521 18 H 4.600177 5.998985 4.920911 2.705404 1.080682 19 H 4.043146 5.932290 5.609910 4.022985 1.080447 11 12 13 14 15 11 H 0.000000 12 H 2.494409 0.000000 13 S 5.655612 6.413876 0.000000 14 O 5.016858 6.234067 1.407092 0.000000 15 O 6.742406 7.404948 1.407692 2.620239 0.000000 16 H 4.920320 5.999873 3.498991 3.696535 3.493816 17 H 5.611897 5.937128 3.743019 4.480878 3.449257 18 H 3.718563 5.560297 3.840855 3.229268 4.439153 19 H 2.439240 4.764557 4.827327 3.904511 5.768721 16 17 18 19 16 H 0.000000 17 H 1.797532 0.000000 18 H 2.097243 3.725990 0.000000 19 H 3.728103 5.102709 1.799437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487295 0.5511822 0.5055619 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968036 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155893 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 0.854835 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847520 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.389944 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330066 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849363 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851858 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 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 H 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 S 4.854292 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.570556 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576604 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838012 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840999 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.842796 Mulliken charges: 1 1 C -0.123511 2 C -0.188137 3 C 0.069116 4 C 0.031964 5 C -0.149570 6 C -0.155893 7 H 0.145165 8 H 0.152480 9 C -0.389944 10 C -0.330066 11 H 0.150637 12 H 0.148142 13 S 1.145708 14 O -0.570556 15 O -0.576604 16 H 0.161988 17 H 0.162874 18 H 0.159001 19 H 0.157204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021654 2 C -0.035657 3 C 0.069116 4 C 0.031964 5 C 0.001067 6 C -0.007751 9 C -0.065082 10 C -0.013861 13 S 1.145708 14 O -0.570556 15 O -0.576604 APT charges: 1 1 C -0.123511 2 C -0.188137 3 C 0.069116 4 C 0.031964 5 C -0.149570 6 C -0.155893 7 H 0.145165 8 H 0.152480 9 C -0.389944 10 C -0.330066 11 H 0.150637 12 H 0.148142 13 S 1.145708 14 O -0.570556 15 O -0.576604 16 H 0.161988 17 H 0.162874 18 H 0.159001 19 H 0.157204 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021654 2 C -0.035657 3 C 0.069116 4 C 0.031964 5 C 0.001067 6 C -0.007751 9 C -0.065082 10 C -0.013861 13 S 1.145708 14 O -0.570556 15 O -0.576604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1788 Y= 0.1585 Z= -1.4934 Tot= 1.9092 N-N= 3.220101115271D+02 E-N=-5.727561910184D+02 KE=-3.406296602401D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.262 13.844 114.512 -39.665 -1.438 43.583 This type of calculation cannot be archived. WE SHOULD BE CAREFUL TO GET OUT OF AN EXPERIENCE ONLY THE WISDOM THAT IS IN IT -- AND STOP THERE; LEST WE BE LIKE THE CAT THAT SITS DOWN ON A HOT STOVE-LID. SHE WILL NEVER SIT DOWN ON A HOT STOVE LID AGAIN; BUT ALSO SHE WILL NEVER SIT DOWN ON A COLD ONE ANY MORE. -- MARK TWAIN Job cpu time: 0 days 0 hours 53 minutes 51.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:16:37 2017.