Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11180. 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 27-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall,lqa) pm6 integral=grid=ul trafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,45=2,71=1,131=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=3,45=2,71=1,131=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=3,45=2,71=1,131=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 -1.17791 -0.15337 0. C -0.19698 0.79556 0.52164 C -0.49777 2.21744 0.38894 C -1.74272 2.59927 -0.26841 C -2.62287 1.67343 -0.7178 C -2.33103 0.26227 -0.57583 H -0.94929 -1.21251 0.11156 H -1.94007 3.66677 -0.37329 H -3.55985 1.95475 -1.19315 H -3.07009 -0.44713 -0.94866 C 1.01922 0.35769 0.9811 H 1.6348 0.93338 1.66449 H 1.27729 -0.69351 1.00108 C 0.43036 3.16771 0.72648 H 0.3209 4.20723 0.44017 H 1.25467 2.99463 1.40871 O 1.84699 2.58849 -0.67872 S 2.37145 1.23335 -0.72852 O 3.64251 0.75049 -0.29255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177914 -0.153374 0.000000 2 6 0 -0.196980 0.795560 0.521644 3 6 0 -0.497768 2.217435 0.388943 4 6 0 -1.742723 2.599273 -0.268411 5 6 0 -2.622872 1.673434 -0.717801 6 6 0 -2.331032 0.262271 -0.575827 7 1 0 -0.949293 -1.212508 0.111557 8 1 0 -1.940073 3.666769 -0.373292 9 1 0 -3.559854 1.954749 -1.193146 10 1 0 -3.070085 -0.447128 -0.948663 11 6 0 1.019222 0.357686 0.981102 12 1 0 1.634799 0.933385 1.664495 13 1 0 1.277288 -0.693507 1.001077 14 6 0 0.430358 3.167710 0.726479 15 1 0 0.320897 4.207234 0.440171 16 1 0 1.254675 2.994634 1.408708 17 8 0 1.846988 2.588491 -0.678722 18 16 0 2.371448 1.233352 -0.728519 19 8 0 3.642507 0.750492 -0.292554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461103 0.000000 3 C 2.496921 1.459387 0.000000 4 C 2.822786 2.503376 1.458708 0.000000 5 C 2.437287 2.862138 2.457007 1.354175 0.000000 6 C 1.354259 2.458255 2.848562 2.429442 1.448001 7 H 1.089255 2.183228 3.470638 3.911980 3.437639 8 H 3.913276 3.476079 2.182158 1.090639 2.135013 9 H 3.397266 3.948815 3.456643 2.138343 1.087670 10 H 2.136952 3.458440 3.937753 3.391930 2.179467 11 C 2.459909 1.371854 2.471958 3.770191 4.228748 12 H 3.444263 2.163451 2.797081 4.233080 4.934650 13 H 2.705903 2.149568 3.463974 4.644832 4.875263 14 C 3.760839 2.462236 1.370537 2.456666 3.693375 15 H 4.631964 3.451717 2.152240 2.710379 4.053001 16 H 4.220415 2.780308 2.171409 3.457374 4.615515 17 O 4.138662 2.972084 2.602974 3.613101 4.562730 18 S 3.879655 2.889878 3.232575 4.359340 5.013683 19 O 4.913148 3.925126 4.445024 5.693793 6.347253 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432852 5.002406 0.000000 9 H 2.180726 4.306831 2.495368 0.000000 10 H 1.090162 2.491512 4.304895 2.463464 0.000000 11 C 3.695583 2.663957 4.641319 5.314687 4.592837 12 H 4.604048 3.700541 4.940008 6.016122 5.556109 13 H 4.052173 2.453216 5.590376 5.935133 4.770937 14 C 4.214599 4.633344 2.660357 4.591081 5.303419 15 H 4.860834 5.576287 2.462887 4.775106 5.923740 16 H 4.925594 4.923425 3.719369 5.570520 6.008866 17 O 4.783068 4.784488 3.949406 5.468108 5.784934 18 S 4.804127 4.208953 4.963559 5.993049 5.699365 19 O 6.000148 5.010120 6.298920 7.357670 6.850085 11 12 13 14 15 11 C 0.000000 12 H 1.085076 0.000000 13 H 1.082591 1.792963 0.000000 14 C 2.882330 2.706060 3.962536 0.000000 15 H 3.949593 3.734086 5.024595 1.083773 0.000000 16 H 2.681749 2.111556 3.710668 1.083924 1.811189 17 O 2.901155 2.876641 3.730655 2.077721 2.490222 18 S 2.349066 2.521735 2.810956 3.102675 3.796653 19 O 2.942468 2.809694 3.058247 4.147200 4.849643 16 17 18 19 16 H 0.000000 17 O 2.207521 0.000000 18 S 2.986141 1.453939 0.000000 19 O 3.692182 2.598317 1.427869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111686 0.6908777 0.5919638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3150735467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777238664E-02 A.U. after 21 cycles NFock= 20 Conv=0.75D-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=2.45D-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=5.53D-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=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01311 0.02282 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259781 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795542 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142472 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221125 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858725 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543396 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821423 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.823308 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089235 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852405 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638814 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801869 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.633167 Mulliken charges: 1 1 C -0.259781 2 C 0.204458 3 C -0.142472 4 C -0.069797 5 C -0.221125 6 C -0.055112 7 H 0.160587 8 H 0.143330 9 H 0.154487 10 H 0.141275 11 C -0.543396 12 H 0.178577 13 H 0.176692 14 C -0.089235 15 H 0.147768 16 H 0.147595 17 O -0.638814 18 S 1.198131 19 O -0.633167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099194 2 C 0.204458 3 C -0.142472 4 C 0.073532 5 C -0.066638 6 C 0.086164 11 C -0.188127 14 C 0.206128 17 O -0.638814 18 S 1.198131 19 O -0.633167 APT charges: 1 1 C -0.259781 2 C 0.204458 3 C -0.142472 4 C -0.069797 5 C -0.221125 6 C -0.055112 7 H 0.160587 8 H 0.143330 9 H 0.154487 10 H 0.141275 11 C -0.543396 12 H 0.178577 13 H 0.176692 14 C -0.089235 15 H 0.147768 16 H 0.147595 17 O -0.638814 18 S 1.198131 19 O -0.633167 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099194 2 C 0.204458 3 C -0.142472 4 C 0.073532 5 C -0.066638 6 C 0.086164 11 C -0.188127 14 C 0.206128 17 O -0.638814 18 S 1.198131 19 O -0.633167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8209 Y= 0.5583 Z= -0.3794 Tot= 2.9005 N-N= 3.373150735467D+02 E-N=-6.031469925802D+02 KE=-3.430466552182D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.246 -14.940 106.604 18.819 -1.834 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003596 -0.000001528 -0.000005691 2 6 0.000010549 -0.000009904 0.000007222 3 6 0.000008503 0.000017073 0.000018779 4 6 -0.000004603 -0.000001034 -0.000001942 5 6 0.000002834 0.000005021 -0.000001528 6 6 0.000004218 -0.000003774 0.000001218 7 1 -0.000000632 0.000000135 0.000000726 8 1 -0.000001406 -0.000000209 0.000002570 9 1 0.000000992 0.000000067 -0.000001490 10 1 -0.000000733 -0.000000058 0.000001774 11 6 -0.000016433 0.000005841 -0.000002360 12 1 0.000000004 -0.000002030 -0.000001364 13 1 0.000000439 -0.000000201 0.000000178 14 6 -0.000004788 -0.000011740 -0.000009327 15 1 -0.000002613 -0.000000776 -0.000002742 16 1 -0.000000597 0.000000692 -0.000006805 17 8 0.000006713 -0.000014154 0.000008038 18 16 0.000005427 0.000014799 -0.000009372 19 8 -0.000004280 0.000001783 0.000002115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018779 RMS 0.000006536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. ******** 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 -1.614005 -1.555143 0.141738 2 6 0 -0.631968 -0.606555 0.667716 3 6 0 -0.934206 0.819781 0.535246 4 6 0 -2.180687 1.198863 -0.126079 5 6 0 -3.058389 0.273129 -0.575811 6 6 0 -2.765843 -1.139791 -0.433536 7 1 0 -1.384696 -2.614249 0.253031 8 1 0 -2.377915 2.266410 -0.231325 9 1 0 -3.995264 0.552598 -1.052627 10 1 0 -3.505420 -1.848200 -0.807057 11 6 0 0.573480 -1.047174 1.138325 12 1 0 1.201680 -0.464435 1.803948 13 1 0 0.834551 -2.097445 1.157755 14 6 0 -0.021175 1.772396 0.885015 15 1 0 -0.134889 2.813688 0.608285 16 1 0 0.820743 1.595880 1.544368 17 8 0 1.424254 1.184722 -0.548307 18 16 0 1.942413 -0.165590 -0.591592 19 8 0 3.208379 -0.653157 -0.150600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463171 0.000000 3 C 2.501447 1.464011 0.000000 4 C 2.824429 2.507624 1.461085 0.000000 5 C 2.437970 2.864912 2.458745 1.352628 0.000000 6 C 1.352844 2.459780 2.851903 2.430275 1.449885 7 H 1.089346 2.183896 3.474931 3.913713 3.438776 8 H 3.914971 3.480019 2.182811 1.090702 2.134217 9 H 3.396980 3.951580 3.458729 2.137484 1.087747 10 H 2.136246 3.460256 3.940944 3.391643 2.180218 11 C 2.456890 1.367012 2.474337 3.772113 4.227521 12 H 3.446835 2.161824 2.796574 4.234616 4.935123 13 H 2.705884 2.147922 3.467885 4.648176 4.876459 14 C 3.763254 2.465703 1.365079 2.452498 3.688697 15 H 4.635961 3.456686 2.149397 2.707811 4.050108 16 H 4.221886 2.780217 2.168065 3.457832 4.614379 17 O 4.148981 2.985872 2.620993 3.629612 4.574478 18 S 3.888025 2.899611 3.242785 4.367881 5.020034 19 O 4.914716 3.926840 4.449825 5.698475 6.349109 6 7 8 9 10 6 C 0.000000 7 H 2.133769 0.000000 8 H 3.434178 5.004190 0.000000 9 H 2.181497 4.306824 2.495497 0.000000 10 H 1.090109 2.491604 4.304968 2.462536 0.000000 11 C 3.691937 2.659684 4.643976 5.313470 4.589508 12 H 4.604745 3.703564 4.940987 6.016860 5.557783 13 H 4.051190 2.451666 5.593989 5.935961 4.770530 14 C 4.213385 4.636944 2.654146 4.586475 5.302055 15 H 4.861821 5.581283 2.456751 4.772175 5.924262 16 H 4.925403 4.925109 3.719424 5.570166 6.008875 17 O 4.793062 4.792131 3.965730 5.479517 5.793726 18 S 4.810584 4.216512 4.970880 5.998696 5.705830 19 O 6.000683 5.010503 6.303734 7.359346 6.850852 11 12 13 14 15 11 C 0.000000 12 H 1.085023 0.000000 13 H 1.082407 1.794177 0.000000 14 C 2.892707 2.709838 3.972697 0.000000 15 H 3.960932 3.736591 5.035966 1.083420 0.000000 16 H 2.685470 2.111254 3.713531 1.083850 1.809016 17 O 2.924021 2.881381 3.745800 2.118735 2.534199 18 S 2.375664 2.525194 2.831897 3.129190 3.825047 19 O 2.959606 2.807618 3.071290 4.169631 4.875691 16 17 18 19 16 H 0.000000 17 O 2.216431 0.000000 18 S 2.987180 1.446963 0.000000 19 O 3.692139 2.592117 1.426487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972201 0.6882195 0.5905443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9618299740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.822476 -2.647155 0.270202 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387256780880E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-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 0.000052099 -0.000055086 -0.000021690 2 6 -0.000376604 0.000062975 0.000142805 3 6 -0.000475839 -0.000054730 0.000227983 4 6 -0.000129153 0.000080470 0.000057725 5 6 -0.000087200 -0.000124685 -0.000126960 6 6 -0.000073589 0.000005288 -0.000122572 7 1 -0.000001202 -0.000007114 -0.000015779 8 1 -0.000023951 0.000002118 -0.000009193 9 1 0.000002218 -0.000012024 -0.000026332 10 1 0.000000869 -0.000001331 -0.000013847 11 6 -0.000584143 -0.000321009 0.001378108 12 1 -0.000080867 -0.000063914 -0.000020873 13 1 -0.000087624 -0.000033540 0.000156676 14 6 -0.000925238 0.000613443 0.001396147 15 1 -0.000209653 0.000049015 0.000263298 16 1 -0.000164818 0.000090374 -0.000078638 17 8 0.001265656 0.000152690 -0.001498174 18 16 0.001742899 0.000034284 -0.001575677 19 8 0.000156140 -0.000417223 -0.000113007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742899 RMS 0.000527677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 1 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 0.26932 # 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 -1.614851 -1.555870 0.140662 2 6 0 -0.632711 -0.607379 0.670768 3 6 0 -0.936412 0.822357 0.538751 4 6 0 -2.183700 1.199152 -0.126178 5 6 0 -3.058970 0.273208 -0.577047 6 6 0 -2.765703 -1.140878 -0.434570 7 1 0 -1.384721 -2.614944 0.251245 8 1 0 -2.381053 2.266661 -0.232031 9 1 0 -3.995331 0.551171 -1.055908 10 1 0 -3.505276 -1.848681 -0.809102 11 6 0 0.563231 -1.050524 1.153022 12 1 0 1.201405 -0.462229 1.803380 13 1 0 0.825344 -2.100326 1.174128 14 6 0 -0.036413 1.777565 0.900205 15 1 0 -0.157528 2.820981 0.635823 16 1 0 0.819663 1.599137 1.539664 17 8 0 1.436134 1.183181 -0.560891 18 16 0 1.949188 -0.164042 -0.598154 19 8 0 3.209804 -0.656778 -0.151598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464666 0.000000 3 C 2.504938 1.467585 0.000000 4 C 2.825763 2.510825 1.462816 0.000000 5 C 2.438466 2.866916 2.460045 1.351574 0.000000 6 C 1.351877 2.460904 2.854461 2.430961 1.451187 7 H 1.089415 2.184453 3.478315 3.915116 3.439564 8 H 3.916339 3.483080 2.183370 1.090747 2.133650 9 H 3.396776 3.953588 3.460269 2.136886 1.087815 10 H 2.135766 3.461571 3.943376 3.391494 2.180700 11 C 2.454443 1.363534 2.476680 3.773993 4.226790 12 H 3.448475 2.160523 2.796374 4.235837 4.935393 13 H 2.705371 2.146669 3.471248 4.650988 4.877312 14 C 3.765655 2.469042 1.361275 2.449258 3.685270 15 H 4.639590 3.461311 2.147227 2.704874 4.047291 16 H 4.223522 2.780842 2.165413 3.457630 4.613280 17 O 4.159698 3.000535 2.639769 3.645878 4.586314 18 S 3.896846 2.910827 3.254570 4.377421 5.027254 19 O 4.916408 3.929841 4.455954 5.703946 6.351646 6 7 8 9 10 6 C 0.000000 7 H 2.133149 0.000000 8 H 3.435156 5.005626 0.000000 9 H 2.181988 4.306763 2.495510 0.000000 10 H 1.090059 2.491636 4.304988 2.461779 0.000000 11 C 3.689230 2.656149 4.646601 5.312748 4.586910 12 H 4.605099 3.705584 4.942038 6.017356 5.558792 13 H 4.050194 2.449680 5.597217 5.936531 4.769779 14 C 4.212832 4.640390 2.649247 4.582952 5.301358 15 H 4.862575 5.585981 2.450408 4.768932 5.924607 16 H 4.925458 4.927252 3.718746 5.569506 6.009097 17 O 4.803399 4.800264 3.981582 5.490472 5.802700 18 S 4.817797 4.224139 4.979292 6.004862 5.712590 19 O 6.001758 5.010624 6.309568 7.361445 6.851660 11 12 13 14 15 11 C 0.000000 12 H 1.084584 0.000000 13 H 1.082235 1.794644 0.000000 14 C 2.901996 2.713779 3.981922 0.000000 15 H 3.971844 3.740235 5.047284 1.083183 0.000000 16 H 2.689973 2.112937 3.717483 1.083333 1.806858 17 O 2.947694 2.890026 3.763612 2.157890 2.579588 18 S 2.402779 2.532877 2.855383 3.155555 3.856334 19 O 2.976813 2.809529 3.086589 4.191687 4.904464 16 17 18 19 16 H 0.000000 17 O 2.228315 0.000000 18 S 2.992473 1.442089 0.000000 19 O 3.696254 2.588218 1.425256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9827966 0.6853397 0.5890001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5806109905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000381 0.000090 0.000332 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422879367761E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-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=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024235 -0.000078637 -0.000083377 2 6 -0.000360159 0.000028070 0.000340232 3 6 -0.000541151 0.000116805 0.000427031 4 6 -0.000336334 0.000065576 0.000069873 5 6 -0.000120308 -0.000102278 -0.000192954 6 6 -0.000045785 -0.000073156 -0.000190180 7 1 0.000000478 -0.000007665 -0.000023006 8 1 -0.000039102 0.000001679 -0.000008551 9 1 0.000001499 -0.000018448 -0.000040066 10 1 0.000004267 -0.000005269 -0.000028540 11 6 -0.001162685 -0.000411868 0.002063892 12 1 -0.000066419 -0.000027997 0.000000106 13 1 -0.000125832 -0.000038006 0.000225810 14 6 -0.001737556 0.000797998 0.002077057 15 1 -0.000285335 0.000047557 0.000369216 16 1 -0.000131336 0.000087506 -0.000062414 17 8 0.002045161 0.000002732 -0.002296711 18 16 0.002662018 0.000336636 -0.002459758 19 8 0.000262814 -0.000721235 -0.000187660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002662018 RMS 0.000820649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 2 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 0.53818 # 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 -1.615667 -1.556453 0.139694 2 6 0 -0.633904 -0.607907 0.673912 3 6 0 -0.939100 0.824674 0.542378 4 6 0 -2.186932 1.199344 -0.125941 5 6 0 -3.059706 0.273070 -0.578394 6 6 0 -2.765595 -1.141932 -0.435868 7 1 0 -1.384578 -2.615470 0.249387 8 1 0 -2.384563 2.266780 -0.232382 9 1 0 -3.995407 0.549647 -1.059482 10 1 0 -3.504806 -1.849325 -0.811746 11 6 0 0.553118 -1.053281 1.167883 12 1 0 1.200020 -0.459984 1.804252 13 1 0 0.815465 -2.102797 1.191825 14 6 0 -0.051103 1.782388 0.915180 15 1 0 -0.180517 2.827861 0.664073 16 1 0 0.817407 1.602647 1.536563 17 8 0 1.447794 1.182176 -0.573437 18 16 0 1.956336 -0.162548 -0.604940 19 8 0 3.211373 -0.660943 -0.152643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465943 0.000000 3 C 2.507920 1.470623 0.000000 4 C 2.826893 2.513526 1.464279 0.000000 5 C 2.438864 2.868607 2.461172 1.350715 0.000000 6 C 1.351086 2.461890 2.856674 2.431559 1.452255 7 H 1.089473 2.184958 3.481219 3.916305 3.440195 8 H 3.917493 3.485685 2.183870 1.090783 2.133171 9 H 3.396593 3.955286 3.461591 2.136396 1.087877 10 H 2.135383 3.462713 3.945475 3.391387 2.181085 11 C 2.452342 1.360657 2.478848 3.775735 4.226250 12 H 3.449796 2.159358 2.796159 4.236798 4.935549 13 H 2.704787 2.145601 3.474244 4.653497 4.878051 14 C 3.767903 2.472119 1.358210 2.446556 3.682458 15 H 4.642934 3.465567 2.145463 2.702201 4.044800 16 H 4.225045 2.781550 2.163091 3.457257 4.612248 17 O 4.170544 3.015583 2.658968 3.662209 4.598266 18 S 3.905977 2.922867 3.267184 4.387580 5.034992 19 O 4.918101 3.933467 4.462794 5.709910 6.354532 6 7 8 9 10 6 C 0.000000 7 H 2.132627 0.000000 8 H 3.435972 5.006839 0.000000 9 H 2.182377 4.306684 2.495487 0.000000 10 H 1.090011 2.491656 4.304989 2.461124 0.000000 11 C 3.686968 2.653061 4.649034 5.312214 4.584688 12 H 4.605355 3.707273 4.942910 6.017706 5.559596 13 H 4.049277 2.447696 5.600157 5.937031 4.768993 14 C 4.212533 4.643553 2.645103 4.580008 5.300913 15 H 4.863306 5.590311 2.444640 4.765951 5.924948 16 H 4.925556 4.929307 3.717910 5.568792 6.009343 17 O 4.813839 4.808480 3.997455 5.501342 5.811630 18 S 4.825392 4.231832 4.988371 6.011411 5.719446 19 O 6.002975 5.010446 6.316045 7.363800 6.852279 11 12 13 14 15 11 C 0.000000 12 H 1.084182 0.000000 13 H 1.082073 1.794933 0.000000 14 C 2.910319 2.717350 3.990255 0.000000 15 H 3.981872 3.743770 5.057854 1.082966 0.000000 16 H 2.694389 2.114828 3.721447 1.082929 1.805059 17 O 2.971516 2.900256 3.782465 2.196116 2.625091 18 S 2.430088 2.542575 2.880021 3.181721 3.888326 19 O 2.994000 2.813425 3.102726 4.213533 4.933932 16 17 18 19 16 H 0.000000 17 O 2.241938 0.000000 18 S 2.999852 1.438016 0.000000 19 O 3.702476 2.585414 1.424110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683846 0.6823395 0.5874018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1908204064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470493325537E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060694 -0.000073600 -0.000105274 2 6 -0.000400885 0.000035541 0.000459006 3 6 -0.000631471 0.000189816 0.000559829 4 6 -0.000475011 0.000046373 0.000115036 5 6 -0.000155266 -0.000114676 -0.000241668 6 6 -0.000032055 -0.000112629 -0.000257158 7 1 0.000002970 -0.000006040 -0.000027031 8 1 -0.000051763 0.000000044 -0.000003153 9 1 0.000001531 -0.000022781 -0.000051231 10 1 0.000009255 -0.000009023 -0.000041160 11 6 -0.001456378 -0.000384751 0.002444407 12 1 -0.000072773 -0.000011852 0.000023353 13 1 -0.000152210 -0.000034207 0.000273433 14 6 -0.002108440 0.000849723 0.002414798 15 1 -0.000328585 0.000043735 0.000426953 16 1 -0.000128646 0.000088179 -0.000041243 17 8 0.002427084 0.000014055 -0.002714666 18 16 0.003271518 0.000470919 -0.003000230 19 8 0.000341820 -0.000968826 -0.000234000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003271518 RMS 0.000987011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 3 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.80733 # 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 -1.616454 -1.556891 0.138828 2 6 0 -0.635530 -0.608148 0.677189 3 6 0 -0.942272 0.826771 0.546184 4 6 0 -2.190417 1.199436 -0.125350 5 6 0 -3.060591 0.272728 -0.579857 6 6 0 -2.765491 -1.142969 -0.437441 7 1 0 -1.384264 -2.615821 0.247501 8 1 0 -2.388516 2.266767 -0.232261 9 1 0 -3.995485 0.548018 -1.063367 10 1 0 -3.503995 -1.850143 -0.814984 11 6 0 0.543143 -1.055388 1.182812 12 1 0 1.197572 -0.457615 1.806485 13 1 0 0.805081 -2.104756 1.210562 14 6 0 -0.065257 1.786823 0.929877 15 1 0 -0.203515 2.834185 0.692515 16 1 0 0.814030 1.606298 1.535047 17 8 0 1.459255 1.181644 -0.585899 18 16 0 1.963839 -0.161087 -0.611922 19 8 0 3.213059 -0.665654 -0.153739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467024 0.000000 3 C 2.510439 1.473175 0.000000 4 C 2.827819 2.515770 1.465504 0.000000 5 C 2.439169 2.870022 2.462155 1.350024 0.000000 6 C 1.350445 2.462756 2.858587 2.432071 1.453122 7 H 1.089521 2.185403 3.483678 3.917281 3.440685 8 H 3.918437 3.487863 2.184305 1.090811 2.132767 9 H 3.396425 3.956709 3.462725 2.135999 1.087931 10 H 2.135079 3.463701 3.947287 3.391315 2.181393 11 C 2.450565 1.358289 2.480781 3.777283 4.225848 12 H 3.450831 2.158294 2.795879 4.237485 4.935583 13 H 2.704182 2.144688 3.476851 4.655680 4.878673 14 C 3.769934 2.474864 1.355757 2.444348 3.680191 15 H 4.645914 3.469369 2.144034 2.699831 4.042631 16 H 4.226399 2.782250 2.161044 3.456756 4.611281 17 O 4.181482 3.030985 2.678597 3.678659 4.610333 18 S 3.915405 2.935709 3.280633 4.398366 5.043225 19 O 4.919767 3.937688 4.470347 5.716374 6.357737 6 7 8 9 10 6 C 0.000000 7 H 2.132188 0.000000 8 H 3.436642 5.007830 0.000000 9 H 2.182683 4.306591 2.495433 0.000000 10 H 1.089965 2.491666 4.304975 2.460576 0.000000 11 C 3.685097 2.650407 4.651211 5.311814 4.582810 12 H 4.605516 3.708661 4.943558 6.017906 5.560213 13 H 4.048448 2.445793 5.602768 5.937457 4.768207 14 C 4.212423 4.646364 2.641675 4.577593 5.300659 15 H 4.863977 5.594173 2.439550 4.763267 5.925255 16 H 4.925662 4.931183 3.716974 5.568047 6.009574 17 O 4.824349 4.816732 4.013465 5.512137 5.820487 18 S 4.833332 4.239590 4.998161 6.018320 5.726374 19 O 6.004280 5.009944 6.323204 7.366379 6.852670 11 12 13 14 15 11 C 0.000000 12 H 1.083780 0.000000 13 H 1.081922 1.795062 0.000000 14 C 2.917583 2.720419 3.997582 0.000000 15 H 3.990822 3.746988 5.067423 1.082784 0.000000 16 H 2.698522 2.116724 3.725224 1.082573 1.803598 17 O 2.995315 2.911898 3.802058 2.233374 2.670213 18 S 2.457482 2.554170 2.905515 3.207605 3.920540 19 O 3.011099 2.819211 3.119406 4.235118 4.963668 16 17 18 19 16 H 0.000000 17 O 2.257224 0.000000 18 S 3.009184 1.434646 0.000000 19 O 3.710675 2.583621 1.423049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540809 0.6792312 0.5857574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7953698461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524040831380E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079616 -0.000055700 -0.000106609 2 6 -0.000445539 0.000058517 0.000537861 3 6 -0.000707204 0.000219633 0.000645376 4 6 -0.000574121 0.000023813 0.000171067 5 6 -0.000183620 -0.000133205 -0.000273460 6 6 -0.000017412 -0.000134914 -0.000316847 7 1 0.000005764 -0.000003466 -0.000028377 8 1 -0.000061837 -0.000001885 0.000004781 9 1 0.000001390 -0.000025610 -0.000058341 10 1 0.000015146 -0.000012256 -0.000052412 11 6 -0.001585271 -0.000294101 0.002595418 12 1 -0.000079883 0.000001990 0.000046323 13 1 -0.000165675 -0.000025202 0.000298138 14 6 -0.002235839 0.000817489 0.002517723 15 1 -0.000340464 0.000033116 0.000444534 16 1 -0.000127774 0.000084817 -0.000014511 17 8 0.002573987 0.000057851 -0.002872561 18 16 0.003622408 0.000543234 -0.003273984 19 8 0.000385559 -0.001154123 -0.000264119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622408 RMS 0.001063476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 4 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07654 # 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 -1.617218 -1.557194 0.138064 2 6 0 -0.637565 -0.608123 0.680649 3 6 0 -0.945919 0.828695 0.550199 4 6 0 -2.194194 1.199434 -0.124401 5 6 0 -3.061618 0.272202 -0.581428 6 6 0 -2.765350 -1.144008 -0.439308 7 1 0 -1.383783 -2.616004 0.245633 8 1 0 -2.392971 2.266632 -0.231581 9 1 0 -3.995590 0.546270 -1.067514 10 1 0 -3.502804 -1.851134 -0.818860 11 6 0 0.533298 -1.056816 1.197722 12 1 0 1.194190 -0.454977 1.809891 13 1 0 0.794400 -2.106117 1.230006 14 6 0 -0.078927 1.790859 0.944267 15 1 0 -0.226143 2.839856 0.720647 16 1 0 0.809643 1.609938 1.535036 17 8 0 1.470581 1.181483 -0.598246 18 16 0 1.971673 -0.159626 -0.619061 19 8 0 3.214821 -0.670903 -0.154902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467942 0.000000 3 C 2.512562 1.475312 0.000000 4 C 2.828565 2.517629 1.466534 0.000000 5 C 2.439395 2.871209 2.463016 1.349466 0.000000 6 C 1.349921 2.463523 2.860247 2.432510 1.453830 7 H 1.089561 2.185788 3.485748 3.918068 3.441060 8 H 3.919193 3.489675 2.184675 1.090832 2.132424 9 H 3.396267 3.957907 3.463705 2.135677 1.087978 10 H 2.134839 3.464563 3.948857 3.391268 2.181645 11 C 2.449076 1.356323 2.482443 3.778608 4.225528 12 H 3.451652 2.157306 2.795479 4.237889 4.935494 13 H 2.703620 2.143900 3.479076 4.657550 4.879198 14 C 3.771705 2.477233 1.353781 2.442578 3.678384 15 H 4.648499 3.472669 2.142872 2.697836 4.040813 16 H 4.227519 2.782837 2.159223 3.456194 4.610382 17 O 4.192494 3.046726 2.698677 3.695325 4.622543 18 S 3.925122 2.949326 3.294889 4.409782 5.051922 19 O 4.921376 3.942457 4.478584 5.723331 6.361215 6 7 8 9 10 6 C 0.000000 7 H 2.131817 0.000000 8 H 3.437191 5.008626 0.000000 9 H 2.182927 4.306492 2.495359 0.000000 10 H 1.089920 2.491670 4.304954 2.460125 0.000000 11 C 3.683551 2.648158 4.653092 5.311498 4.581229 12 H 4.605607 3.709836 4.943935 6.017954 5.560696 13 H 4.047726 2.444065 5.605043 5.937825 4.767476 14 C 4.212432 4.648782 2.638897 4.575643 5.300534 15 H 4.864591 5.597516 2.435256 4.760966 5.925537 16 H 4.925731 4.932775 3.716036 5.567308 6.009746 17 O 4.834902 4.824979 4.029768 5.522928 5.829236 18 S 4.841561 4.247420 5.008692 6.025582 5.733325 19 O 6.005594 5.009092 6.331060 7.369152 6.852756 11 12 13 14 15 11 C 0.000000 12 H 1.083393 0.000000 13 H 1.081781 1.795094 0.000000 14 C 2.923749 2.722849 4.003844 0.000000 15 H 3.998551 3.749629 5.075786 1.082624 0.000000 16 H 2.702171 2.118324 3.728585 1.082265 1.802437 17 O 3.018937 2.924639 3.822046 2.269727 2.714508 18 S 2.484869 2.567396 2.931526 3.233164 3.952482 19 O 3.028049 2.826656 3.136279 4.256432 4.993220 16 17 18 19 16 H 0.000000 17 O 2.274051 0.000000 18 S 3.020234 1.431817 0.000000 19 O 3.720619 2.582684 1.422063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399696 0.6760284 0.5840742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3972088115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579554029150E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-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=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087488 -0.000034393 -0.000095736 2 6 -0.000486479 0.000085845 0.000590384 3 6 -0.000765819 0.000225416 0.000697041 4 6 -0.000643891 0.000002823 0.000226739 5 6 -0.000204705 -0.000151227 -0.000290636 6 6 0.000000518 -0.000146837 -0.000367848 7 1 0.000008344 -0.000000744 -0.000027660 8 1 -0.000069894 -0.000003679 0.000013862 9 1 0.000000905 -0.000027419 -0.000061817 10 1 0.000021361 -0.000014750 -0.000062109 11 6 -0.001606231 -0.000177097 0.002592933 12 1 -0.000085798 0.000013910 0.000064824 13 1 -0.000168357 -0.000013723 0.000304276 14 6 -0.002217566 0.000741741 0.002474802 15 1 -0.000330721 0.000021493 0.000433412 16 1 -0.000126876 0.000078135 0.000011858 17 8 0.002581808 0.000104396 -0.002862614 18 16 0.003782151 0.000577875 -0.003357490 19 8 0.000398740 -0.001281767 -0.000284219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003782151 RMS 0.001080660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 5 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.34578 # 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 -1.617962 -1.557376 0.137409 2 6 0 -0.639996 -0.607853 0.684340 3 6 0 -0.950038 0.830488 0.554449 4 6 0 -2.198292 1.199346 -0.123092 5 6 0 -3.062784 0.271506 -0.583096 6 6 0 -2.765135 -1.145063 -0.441487 7 1 0 -1.383139 -2.616030 0.243824 8 1 0 -2.397985 2.266389 -0.230276 9 1 0 -3.995749 0.544388 -1.071869 10 1 0 -3.501190 -1.852296 -0.823422 11 6 0 0.523590 -1.057559 1.212533 12 1 0 1.189988 -0.451967 1.814295 13 1 0 0.783629 -2.106821 1.249828 14 6 0 -0.092167 1.794504 0.958322 15 1 0 -0.248103 2.844850 0.748048 16 1 0 0.804339 1.613456 1.536442 17 8 0 1.481837 1.181617 -0.610448 18 16 0 1.979812 -0.158148 -0.626325 19 8 0 3.216618 -0.676674 -0.156146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468723 0.000000 3 C 2.514347 1.477099 0.000000 4 C 2.829163 2.519167 1.467399 0.000000 5 C 2.439559 2.872206 2.463771 1.349013 0.000000 6 C 1.349491 2.464203 2.861689 2.432887 1.454413 7 H 1.089594 2.186114 3.487485 3.918699 3.441348 8 H 3.919797 3.491176 2.184984 1.090846 2.132134 9 H 3.396120 3.958915 3.464552 2.135415 1.088019 10 H 2.134648 3.465316 3.950220 3.391243 2.181856 11 C 2.447847 1.354679 2.483822 3.779703 4.225254 12 H 3.452312 2.156372 2.794925 4.238012 4.935277 13 H 2.703148 2.143220 3.480939 4.659132 4.879646 14 C 3.773202 2.479214 1.352177 2.441195 3.676963 15 H 4.650698 3.475457 2.141927 2.696258 4.039366 16 H 4.228358 2.783234 2.157588 3.455623 4.609545 17 O 4.203585 3.062817 2.719244 3.712301 4.634935 18 S 3.935112 2.963692 3.309932 4.421831 5.061052 19 O 4.922904 3.947737 4.487483 5.730777 6.364921 6 7 8 9 10 6 C 0.000000 7 H 2.131504 0.000000 8 H 3.437646 5.009261 0.000000 9 H 2.183125 4.306393 2.495279 0.000000 10 H 1.089877 2.491675 4.304933 2.459757 0.000000 11 C 3.682274 2.646289 4.654666 5.311228 4.579910 12 H 4.605640 3.710867 4.944014 6.017850 5.561081 13 H 4.047129 2.442585 5.606990 5.938151 4.766847 14 C 4.212514 4.650799 2.636709 4.574103 5.300491 15 H 4.865167 5.600337 2.431816 4.759105 5.925815 16 H 4.925725 4.934012 3.715170 5.566599 6.009823 17 O 4.845487 4.833217 4.046514 5.533797 5.837854 18 S 4.850019 4.255324 5.019994 6.033190 5.740241 19 O 6.006844 5.007878 6.339628 7.372094 6.852466 11 12 13 14 15 11 C 0.000000 12 H 1.083026 0.000000 13 H 1.081648 1.795074 0.000000 14 C 2.928830 2.724563 4.009032 0.000000 15 H 4.005003 3.751531 5.082844 1.082478 0.000000 16 H 2.705191 2.119410 3.731359 1.082000 1.801535 17 O 3.042269 2.938222 3.842127 2.305246 2.757635 18 S 2.512155 2.582011 2.957724 3.258383 3.983780 19 O 3.044792 2.835553 3.153017 4.277479 5.022250 16 17 18 19 16 H 0.000000 17 O 2.292297 0.000000 18 S 3.032801 1.429406 0.000000 19 O 3.732110 2.582461 1.421136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261041 0.6727437 0.5823565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9984208807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000054 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634514347348E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-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 -0.000088855 -0.000014593 -0.000078278 2 6 -0.000519376 0.000111140 0.000624495 3 6 -0.000806675 0.000219118 0.000724479 4 6 -0.000691290 -0.000014702 0.000276041 5 6 -0.000218590 -0.000165595 -0.000295839 6 6 0.000021524 -0.000152451 -0.000409027 7 1 0.000010464 0.000001705 -0.000025529 8 1 -0.000076200 -0.000005198 0.000022949 9 1 0.000000129 -0.000028494 -0.000062396 10 1 0.000027462 -0.000016433 -0.000070099 11 6 -0.001559461 -0.000057707 0.002491560 12 1 -0.000089439 0.000024026 0.000077973 13 1 -0.000162921 -0.000001941 0.000296466 14 6 -0.002117767 0.000649211 0.002345193 15 1 -0.000307881 0.000011732 0.000403761 16 1 -0.000124692 0.000069459 0.000034853 17 8 0.002511926 0.000142836 -0.002748615 18 16 0.003802635 0.000586738 -0.003310631 19 8 0.000389006 -0.001358852 -0.000297353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802635 RMS 0.001059872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000080857 Current lowest Hessian eigenvalue = 0.0000445352 Pt 6 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61502 # 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 -1.618689 -1.557455 0.136869 2 6 0 -0.642811 -0.607360 0.688297 3 6 0 -0.954623 0.832182 0.558952 4 6 0 -2.202738 1.199185 -0.121424 5 6 0 -3.064083 0.270654 -0.584847 6 6 0 -2.764811 -1.146144 -0.443989 7 1 0 -1.382342 -2.615916 0.242113 8 1 0 -2.403603 2.266047 -0.228299 9 1 0 -3.995982 0.542357 -1.076381 10 1 0 -3.499118 -1.853622 -0.828709 11 6 0 0.514029 -1.057631 1.227167 12 1 0 1.185070 -0.448527 1.819539 13 1 0 0.772953 -2.106841 1.269720 14 6 0 -0.105026 1.797793 0.972016 15 1 0 -0.269196 2.849197 0.774381 16 1 0 0.798205 1.616787 1.539154 17 8 0 1.493092 1.181993 -0.622478 18 16 0 1.988223 -0.156647 -0.633682 19 8 0 3.218420 -0.682945 -0.157481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469384 0.000000 3 C 2.515850 1.478593 0.000000 4 C 2.829645 2.520441 1.468126 0.000000 5 C 2.439676 2.873040 2.464429 1.348646 0.000000 6 C 1.349136 2.464801 2.862943 2.433216 1.454896 7 H 1.089622 2.186386 3.488941 3.919209 3.441569 8 H 3.920281 3.492421 2.185240 1.090855 2.131890 9 H 3.395985 3.959759 3.465281 2.135202 1.088055 10 H 2.134495 3.465973 3.951404 3.391236 2.182034 11 C 2.446847 1.353294 2.484923 3.780574 4.224999 12 H 3.452849 2.155479 2.794206 4.237870 4.934937 13 H 2.702799 2.142634 3.482465 4.660453 4.880035 14 C 3.774431 2.480820 1.350867 2.440151 3.675866 15 H 4.652540 3.477756 2.141161 2.695105 4.038289 16 H 4.228899 2.783399 2.156109 3.455078 4.608765 17 O 4.214779 3.079286 2.740339 3.729680 4.647559 18 S 3.945355 2.978777 3.325734 4.434506 5.070579 19 O 4.924331 3.953500 4.497019 5.738699 6.368818 6 7 8 9 10 6 C 0.000000 7 H 2.131240 0.000000 8 H 3.438029 5.009773 0.000000 9 H 2.183286 4.306301 2.495200 0.000000 10 H 1.089835 2.491685 4.304918 2.459458 0.000000 11 C 3.681221 2.644770 4.655941 5.310979 4.578818 12 H 4.605626 3.711799 4.943797 6.017600 5.561397 13 H 4.046666 2.441399 5.608628 5.938449 4.766352 14 C 4.212634 4.652431 2.635047 4.572918 5.300500 15 H 4.865724 5.602665 2.429222 4.757705 5.926111 16 H 4.925619 4.934862 3.714431 5.565936 6.009783 17 O 4.856112 4.841462 4.063838 5.544826 5.846337 18 S 4.858645 4.263301 5.032089 6.041134 5.747058 19 O 6.007970 5.006303 6.348914 7.375184 6.851741 11 12 13 14 15 11 C 0.000000 12 H 1.082686 0.000000 13 H 1.081524 1.795034 0.000000 14 C 2.932878 2.725545 4.013183 0.000000 15 H 4.010207 3.752629 5.088590 1.082341 0.000000 16 H 2.707508 2.119859 3.733448 1.081774 1.800849 17 O 3.065235 2.952443 3.862052 2.340001 2.799365 18 S 2.539248 2.597795 2.983803 3.283260 4.014185 19 O 3.061270 2.845711 3.169337 4.298269 5.050531 16 17 18 19 16 H 0.000000 17 O 2.311832 0.000000 18 S 3.046707 1.427318 0.000000 19 O 3.744967 2.582823 1.420261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125164 0.6693892 0.5806066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6004521299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687393606995E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086540 0.000001734 -0.000057963 2 6 -0.000542505 0.000131581 0.000644126 3 6 -0.000830691 0.000207246 0.000734124 4 6 -0.000720894 -0.000028484 0.000316332 5 6 -0.000225959 -0.000175396 -0.000291734 6 6 0.000044012 -0.000154013 -0.000439694 7 1 0.000012052 0.000003721 -0.000022550 8 1 -0.000080889 -0.000006460 0.000031245 9 1 -0.000000789 -0.000029011 -0.000060858 10 1 0.000033112 -0.000017311 -0.000076226 11 6 -0.001472233 0.000049709 0.002330843 12 1 -0.000090643 0.000032186 0.000086146 13 1 -0.000152023 0.000008637 0.000279081 14 6 -0.001977047 0.000556876 0.002168495 15 1 -0.000278688 0.000005066 0.000364012 16 1 -0.000121013 0.000060238 0.000053054 17 8 0.002402623 0.000171354 -0.002574379 18 16 0.003724268 0.000575664 -0.003178973 19 8 0.000363848 -0.001393337 -0.000305082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724268 RMS 0.001015774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 7 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88427 # 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 -1.619399 -1.557446 0.136452 2 6 0 -0.645997 -0.606664 0.692543 3 6 0 -0.959668 0.833805 0.563718 4 6 0 -2.207547 1.198957 -0.119400 5 6 0 -3.065510 0.269653 -0.586664 6 6 0 -2.764353 -1.147260 -0.446817 7 1 0 -1.381402 -2.615676 0.240532 8 1 0 -2.409858 2.265614 -0.225623 9 1 0 -3.996307 0.540168 -1.081003 10 1 0 -3.496562 -1.855103 -0.834739 11 6 0 0.504634 -1.057068 1.241554 12 1 0 1.179536 -0.444641 1.825486 13 1 0 0.762526 -2.106183 1.289401 14 6 0 -0.117555 1.800772 0.985322 15 1 0 -0.289324 2.852967 0.799406 16 1 0 0.791326 1.619913 1.543040 17 8 0 1.504418 1.182575 -0.634308 18 16 0 1.996872 -0.155129 -0.641099 19 8 0 3.220199 -0.689685 -0.158916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469944 0.000000 3 C 2.517118 1.479843 0.000000 4 C 2.830042 2.521499 1.468737 0.000000 5 C 2.439760 2.873734 2.464998 1.348347 0.000000 6 C 1.348842 2.465323 2.864034 2.433510 1.455300 7 H 1.089645 2.186610 3.490162 3.919629 3.441744 8 H 3.920678 3.493453 2.185449 1.090858 2.131687 9 H 3.395862 3.960463 3.465907 2.135029 1.088087 10 H 2.134374 3.466541 3.952435 3.391246 2.182186 11 C 2.446047 1.352120 2.485768 3.781239 4.224748 12 H 3.453290 2.154619 2.793327 4.237491 4.934481 13 H 2.702586 2.142133 3.483690 4.661545 4.880377 14 C 3.775414 2.482080 1.349789 2.439397 3.675038 15 H 4.654069 3.479610 2.140544 2.694352 4.037562 16 H 4.229149 2.783324 2.154766 3.454584 4.608039 17 O 4.226112 3.096158 2.761997 3.747543 4.660465 18 S 3.955818 2.994536 3.342260 4.447792 5.080464 19 O 4.925643 3.959716 4.507162 5.747082 6.372867 6 7 8 9 10 6 C 0.000000 7 H 2.131021 0.000000 8 H 3.438358 5.010192 0.000000 9 H 2.183419 4.306221 2.495128 0.000000 10 H 1.089795 2.491703 4.304911 2.459210 0.000000 11 C 3.680354 2.643565 4.656940 5.310735 4.577928 12 H 4.605573 3.712664 4.943307 6.017216 5.561663 13 H 4.046340 2.440520 5.609985 5.938728 4.766009 14 C 4.212773 4.653712 2.633841 4.572039 5.300541 15 H 4.866278 5.604555 2.427413 4.756754 5.926443 16 H 4.925407 4.935331 3.713849 5.565329 6.009622 17 O 4.866795 4.849744 4.081856 5.556096 5.854695 18 S 4.867375 4.271335 5.044986 6.049393 5.753714 19 O 6.008921 5.004371 6.358914 7.378397 6.850534 11 12 13 14 15 11 C 0.000000 12 H 1.082376 0.000000 13 H 1.081406 1.794995 0.000000 14 C 2.935988 2.725840 4.016380 0.000000 15 H 4.014255 3.752947 5.093099 1.082212 0.000000 16 H 2.709117 2.119638 3.734830 1.081584 1.800338 17 O 3.087787 2.967148 3.881622 2.374061 2.839587 18 S 2.566057 2.614555 3.009494 3.307809 4.043561 19 O 3.077431 2.856956 3.185003 4.318826 5.077944 16 17 18 19 16 H 0.000000 17 O 2.332511 0.000000 18 S 3.061794 1.425486 0.000000 19 O 3.759032 2.583652 1.419429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992233 0.6659773 0.5788253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2042625312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737335509899E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.000082222 0.000014301 -0.000037475 2 6 -0.000555271 0.000146458 0.000651147 3 6 -0.000839454 0.000193296 0.000730262 4 6 -0.000736026 -0.000039061 0.000346844 5 6 -0.000227830 -0.000180817 -0.000280772 6 6 0.000066032 -0.000152761 -0.000459430 7 1 0.000013132 0.000005287 -0.000019187 8 1 -0.000084066 -0.000007549 0.000038265 9 1 -0.000001711 -0.000029082 -0.000057912 10 1 0.000038055 -0.000017460 -0.000080363 11 6 -0.001363159 0.000137858 0.002139055 12 1 -0.000089708 0.000038234 0.000090168 13 1 -0.000138002 0.000017182 0.000255926 14 6 -0.001820902 0.000474435 0.001971267 15 1 -0.000247941 0.000001472 0.000320536 16 1 -0.000116099 0.000051664 0.000066053 17 8 0.002277223 0.000191171 -0.002369739 18 16 0.003578457 0.000548696 -0.002996388 19 8 0.000329490 -0.001393323 -0.000308257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003578457 RMS 0.000958426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 8 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15352 # 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 -1.620093 -1.557363 0.136160 2 6 0 -0.649533 -0.605784 0.697081 3 6 0 -0.965154 0.835379 0.568750 4 6 0 -2.212726 1.198669 -0.117026 5 6 0 -3.067058 0.268515 -0.588531 6 6 0 -2.763744 -1.148415 -0.449961 7 1 0 -1.380328 -2.615325 0.239103 8 1 0 -2.416768 2.265095 -0.222244 9 1 0 -3.996736 0.537814 -1.085695 10 1 0 -3.493511 -1.856728 -0.841502 11 6 0 0.495424 -1.055922 1.255629 12 1 0 1.173478 -0.440328 1.832011 13 1 0 0.752472 -2.104883 1.308632 14 6 0 -0.129807 1.803507 0.998219 15 1 0 -0.308478 2.856259 0.822979 16 1 0 0.783786 1.622866 1.547948 17 8 0 1.515883 1.183339 -0.645910 18 16 0 2.005718 -0.153608 -0.648552 19 8 0 3.221932 -0.696855 -0.160453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470416 0.000000 3 C 2.518193 1.480890 0.000000 4 C 2.830376 2.522378 1.469253 0.000000 5 C 2.439819 2.874304 2.465489 1.348105 0.000000 6 C 1.348597 2.465774 2.864985 2.433776 1.455641 7 H 1.089664 2.186793 3.491188 3.919982 3.441884 8 H 3.921012 3.494313 2.185622 1.090857 2.131520 9 H 3.395752 3.961045 3.466442 2.134886 1.088115 10 H 2.134277 3.467032 3.953333 3.391271 2.182318 11 C 2.445417 1.351120 2.486385 3.781724 4.224492 12 H 3.453653 2.153790 2.792312 4.236914 4.933927 13 H 2.702505 2.141707 3.484653 4.662441 4.880682 14 C 3.776181 2.483038 1.348895 2.438883 3.674428 15 H 4.655331 3.481078 2.140049 2.693951 4.037145 16 H 4.229141 2.783030 2.153545 3.454152 4.607365 17 O 4.237620 3.113456 2.784245 3.765963 4.673708 18 S 3.966460 3.010904 3.359464 4.461663 5.090662 19 O 4.926831 3.966346 4.517872 5.755902 6.377036 6 7 8 9 10 6 C 0.000000 7 H 2.130839 0.000000 8 H 3.438648 5.010544 0.000000 9 H 2.183528 4.306155 2.495064 0.000000 10 H 1.089757 2.491730 4.304914 2.459003 0.000000 11 C 3.679642 2.642632 4.657695 5.310489 4.577209 12 H 4.605486 3.713475 4.942585 6.016717 5.561892 13 H 4.046141 2.439934 5.611094 5.938992 4.765818 14 C 4.212919 4.654689 2.633018 4.571413 5.300603 15 H 4.866838 5.606068 2.426283 4.756203 5.926818 16 H 4.925100 4.935456 3.713433 5.564783 6.009352 17 O 4.877569 4.858100 4.100663 5.567682 5.862959 18 S 4.876150 4.279402 5.058680 6.057938 5.760153 19 O 6.009662 5.002097 6.369608 7.381711 6.848818 11 12 13 14 15 11 C 0.000000 12 H 1.082096 0.000000 13 H 1.081296 1.794969 0.000000 14 C 2.938283 2.725538 4.018742 0.000000 15 H 4.017288 3.752576 5.096509 1.082090 0.000000 16 H 2.710076 2.118802 3.735554 1.081428 1.799967 17 O 3.109900 2.982219 3.900697 2.407502 2.878296 18 S 2.592501 2.632114 3.034579 3.332059 4.071879 19 O 3.093229 2.869126 3.199842 4.339181 5.104464 16 17 18 19 16 H 0.000000 17 O 2.354179 0.000000 18 S 3.077919 1.423858 0.000000 19 O 3.774161 2.584841 1.418639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862307 0.6625202 0.5770127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8104572787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783931796940E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076730 0.000023622 -0.000018765 2 6 -0.000557781 0.000156150 0.000646620 3 6 -0.000834916 0.000179131 0.000715842 4 6 -0.000739308 -0.000047199 0.000367745 5 6 -0.000225432 -0.000182462 -0.000264979 6 6 0.000085813 -0.000149474 -0.000468290 7 1 0.000013789 0.000006457 -0.000015812 8 1 -0.000085842 -0.000008550 0.000043767 9 1 -0.000002541 -0.000028797 -0.000054118 10 1 0.000042094 -0.000016999 -0.000082432 11 6 -0.001244991 0.000204467 0.001935977 12 1 -0.000087035 0.000042192 0.000090998 13 1 -0.000122710 0.000023415 0.000230070 14 6 -0.001664902 0.000406217 0.001771125 15 1 -0.000218673 0.000000287 0.000277706 16 1 -0.000110392 0.000044455 0.000074169 17 8 0.002149266 0.000204178 -0.002154722 18 16 0.003389644 0.000509550 -0.002787432 19 8 0.000290645 -0.001366641 -0.000307469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389644 RMS 0.000894681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 9 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42277 # 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 -1.620768 -1.557215 0.135990 2 6 0 -0.653386 -0.604735 0.701896 3 6 0 -0.971057 0.836924 0.574038 4 6 0 -2.218273 1.198323 -0.114315 5 6 0 -3.068721 0.267247 -0.590431 6 6 0 -2.762974 -1.149609 -0.453399 7 1 0 -1.379128 -2.614873 0.237836 8 1 0 -2.424335 2.264490 -0.218177 9 1 0 -3.997275 0.535293 -1.090421 10 1 0 -3.489973 -1.858484 -0.848951 11 6 0 0.486416 -1.054257 1.269339 12 1 0 1.166984 -0.435635 1.839009 13 1 0 0.742872 -2.102998 1.327226 14 6 0 -0.141838 1.806066 1.010695 15 1 0 -0.326730 2.859179 0.845050 16 1 0 0.775663 1.625706 1.553715 17 8 0 1.527553 1.184269 -0.657259 18 16 0 2.014718 -0.152102 -0.656013 19 8 0 3.223601 -0.704412 -0.162093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470814 0.000000 3 C 2.519109 1.481770 0.000000 4 C 2.830663 2.523111 1.469689 0.000000 5 C 2.439860 2.874770 2.465910 1.347906 0.000000 6 C 1.348391 2.466162 2.865816 2.434021 1.455932 7 H 1.089680 2.186940 3.492056 3.920286 3.442000 8 H 3.921299 3.495032 2.185764 1.090853 2.131382 9 H 3.395653 3.961522 3.466900 2.134769 1.088141 10 H 2.134198 3.467454 3.954119 3.391309 2.182433 11 C 2.444927 1.350263 2.486813 3.782058 4.224230 12 H 3.453951 2.152991 2.791197 4.236185 4.933297 13 H 2.702539 2.141347 3.485397 4.663169 4.880954 14 C 3.776771 2.483747 1.348150 2.438561 3.673991 15 H 4.656375 3.482225 2.139654 2.693837 4.036983 16 H 4.228925 2.782560 2.152435 3.453786 4.606741 17 O 4.249341 3.131187 2.807097 3.784997 4.687338 18 S 3.977231 3.027800 3.377284 4.476081 5.101128 19 O 4.927884 3.973342 4.529102 5.765127 6.381294 6 7 8 9 10 6 C 0.000000 7 H 2.130689 0.000000 8 H 3.438906 5.010847 0.000000 9 H 2.183619 4.306101 2.495010 0.000000 10 H 1.089722 2.491767 4.304925 2.458827 0.000000 11 C 3.679056 2.641926 4.658246 5.310237 4.576637 12 H 4.605374 3.714232 4.941686 6.016131 5.562093 13 H 4.046052 2.439604 5.611989 5.939242 4.765765 14 C 4.213067 4.655416 2.632502 4.570989 5.300680 15 H 4.867405 5.607271 2.425706 4.755985 5.927233 16 H 4.924716 4.935298 3.713170 5.564296 6.008996 17 O 4.888473 4.866567 4.120326 5.579653 5.871172 18 S 4.884917 4.287470 5.073146 6.066736 5.766332 19 O 6.010170 4.999492 6.380964 7.385101 6.846586 11 12 13 14 15 11 C 0.000000 12 H 1.081846 0.000000 13 H 1.081193 1.794963 0.000000 14 C 2.939906 2.724765 4.020409 0.000000 15 H 4.019478 3.751657 5.098994 1.081975 0.000000 16 H 2.710486 2.117463 3.735720 1.081300 1.799703 17 O 3.131572 2.997575 3.919188 2.440403 2.915582 18 S 2.618505 2.650317 3.058893 3.356050 4.099193 19 O 3.108629 2.882070 3.213741 4.359371 5.130143 16 17 18 19 16 H 0.000000 17 O 2.376681 0.000000 18 S 3.094957 1.422399 0.000000 19 O 3.790231 2.586288 1.417887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735382 0.6590300 0.5751687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4193868057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000479 0.000097 0.000479 Rot= 1.000000 -0.000049 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827065149235E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-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=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070386 0.000030448 -0.000003196 2 6 -0.000550734 0.000161513 0.000631618 3 6 -0.000819262 0.000165721 0.000693053 4 6 -0.000732958 -0.000053568 0.000379602 5 6 -0.000220054 -0.000181098 -0.000245902 6 6 0.000102070 -0.000144698 -0.000466784 7 1 0.000014145 0.000007312 -0.000012707 8 1 -0.000086349 -0.000009521 0.000047672 9 1 -0.000003248 -0.000028232 -0.000049868 10 1 0.000045109 -0.000016071 -0.000082475 11 6 -0.001126234 0.000250609 0.001734937 12 1 -0.000083146 0.000044260 0.000089527 13 1 -0.000107495 0.000027465 0.000203786 14 6 -0.001517916 0.000352799 0.001579377 15 1 -0.000192488 0.000000658 0.000238189 16 1 -0.000104331 0.000038876 0.000078171 17 8 0.002025948 0.000212076 -0.001942407 18 16 0.003176681 0.000462016 -0.002569364 19 8 0.000250647 -0.001320564 -0.000303229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176681 RMS 0.000829136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 10 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69202 # 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 -1.621416 -1.557009 0.135934 2 6 0 -0.657518 -0.603533 0.706955 3 6 0 -0.977345 0.838453 0.579559 4 6 0 -2.224179 1.197921 -0.111286 5 6 0 -3.070496 0.265856 -0.592342 6 6 0 -2.762046 -1.150842 -0.457093 7 1 0 -1.377802 -2.614329 0.236729 8 1 0 -2.432543 2.263797 -0.213461 9 1 0 -3.997931 0.532605 -1.095145 10 1 0 -3.485975 -1.860358 -0.857007 11 6 0 0.477626 -1.052141 1.282644 12 1 0 1.160135 -0.430622 1.846390 13 1 0 0.733776 -2.100599 1.345050 14 6 0 -0.153707 1.808518 1.022750 15 1 0 -0.344200 2.861831 0.865648 16 1 0 0.767023 1.628512 1.560188 17 8 0 1.539487 1.185355 -0.668334 18 16 0 2.023832 -0.150631 -0.663464 19 8 0 3.225191 -0.712311 -0.163831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471150 0.000000 3 C 2.519895 1.482512 0.000000 4 C 2.830915 2.523724 1.470061 0.000000 5 C 2.439888 2.875147 2.466273 1.347744 0.000000 6 C 1.348217 2.466494 2.866548 2.434249 1.456182 7 H 1.089694 2.187059 3.492793 3.920551 3.442098 8 H 3.921550 3.495634 2.185883 1.090846 2.131268 9 H 3.395566 3.961911 3.467293 2.134671 1.088165 10 H 2.134135 3.467818 3.954811 3.391357 2.182535 11 C 2.444548 1.349525 2.487090 3.782271 4.223962 12 H 3.454191 2.152225 2.790023 4.235354 4.932619 13 H 2.702662 2.141045 3.485963 4.663759 4.881197 14 C 3.777219 2.484258 1.347525 2.438385 3.673688 15 H 4.657242 3.483116 2.139340 2.693940 4.037017 16 H 4.228556 2.781968 2.151429 3.453480 4.606166 17 O 4.261304 3.149344 2.830551 3.804687 4.701404 18 S 3.988078 3.045128 3.395652 4.491001 5.111819 19 O 4.928790 3.980644 4.540793 5.774719 6.385617 6 7 8 9 10 6 C 0.000000 7 H 2.130567 0.000000 8 H 3.439140 5.011114 0.000000 9 H 2.183693 4.306061 2.494961 0.000000 10 H 1.089688 2.491811 4.304942 2.458675 0.000000 11 C 3.678573 2.641398 4.658632 5.309982 4.576184 12 H 4.605242 3.714931 4.940669 6.015486 5.562269 13 H 4.046051 2.439479 5.612707 5.939476 4.765823 14 C 4.213214 4.655944 2.632221 4.570721 5.300769 15 H 4.867973 5.608226 2.425550 4.756022 5.927677 16 H 4.924282 4.934929 3.713036 5.563865 6.008581 17 O 4.899553 4.875174 4.140890 5.592070 5.879391 18 S 4.893632 4.295494 5.088343 6.075755 5.772227 19 O 6.010434 4.996566 6.392936 7.388549 6.843848 11 12 13 14 15 11 C 0.000000 12 H 1.081626 0.000000 13 H 1.081097 1.794978 0.000000 14 C 2.941003 2.723657 4.021529 0.000000 15 H 4.021003 3.750350 5.100742 1.081867 0.000000 16 H 2.710477 2.115770 3.735460 1.081196 1.799522 17 O 3.152817 3.013159 3.937052 2.472854 2.951601 18 S 2.644013 2.669033 3.082328 3.379831 4.125614 19 O 3.123601 2.895651 3.226641 4.379441 5.155082 16 17 18 19 16 H 0.000000 17 O 2.399875 0.000000 18 S 3.112804 1.421082 0.000000 19 O 3.807136 2.587906 1.417174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611414 0.6555177 0.5732930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0312318433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866799418623E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.000063236 0.000035461 0.000008425 2 6 -0.000535384 0.000163502 0.000607558 3 6 -0.000794814 0.000153506 0.000663719 4 6 -0.000718873 -0.000058614 0.000383166 5 6 -0.000212934 -0.000177503 -0.000224659 6 6 0.000114068 -0.000138853 -0.000455933 7 1 0.000014329 0.000007932 -0.000010078 8 1 -0.000085731 -0.000010481 0.000050013 9 1 -0.000003853 -0.000027466 -0.000045412 10 1 0.000047050 -0.000014835 -0.000080665 11 6 -0.001012334 0.000279309 0.001544365 12 1 -0.000078516 0.000044778 0.000086517 13 1 -0.000093214 0.000029700 0.000178615 14 6 -0.001384277 0.000312458 0.001402751 15 1 -0.000169968 0.000001818 0.000203320 16 1 -0.000098273 0.000034834 0.000079045 17 8 0.001910477 0.000216138 -0.001740929 18 16 0.002953830 0.000409861 -0.002353756 19 8 0.000211655 -0.001261543 -0.000296062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953830 RMS 0.000764783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 11 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96128 # 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 -1.622028 -1.556749 0.135972 2 6 0 -0.661881 -0.602189 0.712212 3 6 0 -0.983979 0.839978 0.585284 4 6 0 -2.230424 1.197462 -0.107969 5 6 0 -3.072381 0.264349 -0.594241 6 6 0 -2.760970 -1.152112 -0.460994 7 1 0 -1.376347 -2.613699 0.235761 8 1 0 -2.441360 2.263011 -0.208158 9 1 0 -3.998713 0.529752 -1.099829 10 1 0 -3.481561 -1.862340 -0.865559 11 6 0 0.469064 -1.049641 1.295519 12 1 0 1.152999 -0.425351 1.854080 13 1 0 0.725202 -2.097758 1.362024 14 6 0 -0.165472 1.810926 1.034401 15 1 0 -0.361040 2.864307 0.884860 16 1 0 0.757922 1.631367 1.567231 17 8 0 1.551736 1.186589 -0.679122 18 16 0 2.033021 -0.149216 -0.670886 19 8 0 3.226688 -0.720509 -0.165659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471434 0.000000 3 C 2.520573 1.483140 0.000000 4 C 2.831136 2.524235 1.470380 0.000000 5 C 2.439904 2.875450 2.466587 1.347609 0.000000 6 C 1.348068 2.466779 2.867197 2.434461 1.456397 7 H 1.089706 2.187153 3.493423 3.920783 3.442179 8 H 3.921772 3.496140 2.185985 1.090838 2.131172 9 H 3.395486 3.962225 3.467631 2.134589 1.088187 10 H 2.134084 3.468132 3.955425 3.391412 2.182624 11 C 2.444253 1.348887 2.487253 3.782391 4.223694 12 H 3.454379 2.151494 2.788831 4.234467 4.931916 13 H 2.702848 2.140791 3.486391 4.664234 4.881410 14 C 3.777561 2.484623 1.346996 2.438313 3.673485 15 H 4.657967 3.483806 2.139090 2.694194 4.037189 16 H 4.228090 2.781307 2.150520 3.453227 4.605640 17 O 4.273530 3.167907 2.854594 3.825057 4.715950 18 S 3.998944 3.062783 3.414492 4.506371 5.122698 19 O 4.929537 3.988187 4.552885 5.784636 6.389985 6 7 8 9 10 6 C 0.000000 7 H 2.130466 0.000000 8 H 3.439352 5.011349 0.000000 9 H 2.183755 4.306030 2.494917 0.000000 10 H 1.089655 2.491862 4.304964 2.458543 0.000000 11 C 3.678173 2.641004 4.658892 5.309727 4.575825 12 H 4.605095 3.715563 4.939588 6.014810 5.562421 13 H 4.046114 2.439503 5.613279 5.939690 4.765964 14 C 4.213361 4.656323 2.632109 4.570567 5.300866 15 H 4.868532 5.608986 2.425691 4.756238 5.928137 16 H 4.923825 4.934420 3.713002 5.563483 6.008134 17 O 4.910858 4.883940 4.162368 5.604990 5.887683 18 S 4.902265 4.303425 5.104218 6.084966 5.777829 19 O 6.010454 4.993319 6.405465 7.392040 6.840633 11 12 13 14 15 11 C 0.000000 12 H 1.081432 0.000000 13 H 1.081009 1.795013 0.000000 14 C 2.941711 2.722348 4.022244 0.000000 15 H 4.022027 3.748807 5.101931 1.081767 0.000000 16 H 2.710179 2.113873 3.734910 1.081113 1.799401 17 O 3.173659 3.028936 3.954285 2.504947 2.986550 18 S 2.668984 2.688148 3.104823 3.403459 4.151288 19 O 3.138131 2.909751 3.238528 4.399439 5.179410 16 17 18 19 16 H 0.000000 17 O 2.423648 0.000000 18 S 3.131377 1.419887 0.000000 19 O 3.824793 2.589621 1.416500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490351 0.6519934 0.5713856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6460748175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903304300908E-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=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055276 0.000039155 0.000015842 2 6 -0.000513381 0.000162990 0.000576262 3 6 -0.000763849 0.000142621 0.000629494 4 6 -0.000698691 -0.000062579 0.000379324 5 6 -0.000205130 -0.000172383 -0.000202062 6 6 0.000121587 -0.000132307 -0.000437214 7 1 0.000014452 0.000008383 -0.000008044 8 1 -0.000084141 -0.000011411 0.000050896 9 1 -0.000004405 -0.000026570 -0.000040899 10 1 0.000047939 -0.000013438 -0.000077298 11 6 -0.000906482 0.000294386 0.001369035 12 1 -0.000073544 0.000044148 0.000082574 13 1 -0.000080324 0.000030577 0.000155483 14 6 -0.001265364 0.000282395 0.001244630 15 1 -0.000151049 0.000003208 0.000173503 16 1 -0.000092468 0.000032023 0.000077791 17 8 0.001803729 0.000217231 -0.001554908 18 16 0.002731519 0.000356538 -0.002147870 19 8 0.000174879 -0.001194968 -0.000286541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731519 RMS 0.000703472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 12 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.23054 # 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 -1.622590 -1.556438 0.136080 2 6 0 -0.666428 -0.600714 0.717611 3 6 0 -0.990921 0.841509 0.591173 4 6 0 -2.236984 1.196944 -0.104402 5 6 0 -3.074379 0.262733 -0.596102 6 6 0 -2.759764 -1.153417 -0.465046 7 1 0 -1.374747 -2.612986 0.234894 8 1 0 -2.450742 2.262129 -0.202350 9 1 0 -3.999634 0.526738 -1.104431 10 1 0 -3.476788 -1.864417 -0.874480 11 6 0 0.460733 -1.046816 1.307951 12 1 0 1.145634 -0.419880 1.862021 13 1 0 0.717150 -2.094543 1.378113 14 6 0 -0.177190 1.813341 1.045675 15 1 0 -0.377403 2.866681 0.902817 16 1 0 0.748397 1.634339 1.574741 17 8 0 1.564338 1.187966 -0.689614 18 16 0 2.042251 -0.147873 -0.678266 19 8 0 3.228082 -0.728965 -0.167567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471676 0.000000 3 C 2.521163 1.483675 0.000000 4 C 2.831329 2.524664 1.470657 0.000000 5 C 2.439911 2.875693 2.466860 1.347497 0.000000 6 C 1.347940 2.467025 2.867775 2.434658 1.456585 7 H 1.089718 2.187228 3.493965 3.920987 3.442247 8 H 3.921967 3.496566 2.186073 1.090828 2.131091 9 H 3.395413 3.962480 3.467925 2.134518 1.088207 10 H 2.134042 3.468404 3.955972 3.391470 2.182704 11 C 2.444019 1.348333 2.487336 3.782443 4.223429 12 H 3.454519 2.150801 2.787656 4.233562 4.931210 13 H 2.703070 2.140578 3.486715 4.664616 4.881594 14 C 3.777824 2.484883 1.346547 2.438314 3.673353 15 H 4.658579 3.484346 2.138890 2.694542 4.037448 16 H 4.227574 2.780623 2.149701 3.453019 4.605158 17 O 4.286027 3.186844 2.879200 3.846115 4.731014 18 S 4.009772 3.080662 3.433727 4.522135 5.133737 19 O 4.930105 3.995898 4.565311 5.794831 6.394382 6 7 8 9 10 6 C 0.000000 7 H 2.130383 0.000000 8 H 3.439544 5.011556 0.000000 9 H 2.183807 4.306006 2.494875 0.000000 10 H 1.089625 2.491916 4.304988 2.458428 0.000000 11 C 3.677837 2.640706 4.659057 5.309476 4.575539 12 H 4.604938 3.716123 4.938494 6.014125 5.562546 13 H 4.046218 2.439624 5.613733 5.939881 4.766157 14 C 4.213505 4.656595 2.632113 4.570491 5.300967 15 H 4.869075 5.609596 2.426028 4.756568 5.928598 16 H 4.923364 4.933832 3.713040 5.563141 6.007676 17 O 4.922435 4.892869 4.184748 5.618459 5.896115 18 S 4.910798 4.311209 5.120702 6.094349 5.783150 19 O 6.010238 4.989744 6.418481 7.395565 6.836978 11 12 13 14 15 11 C 0.000000 12 H 1.081264 0.000000 13 H 1.080928 1.795066 0.000000 14 C 2.942147 2.720948 4.022675 0.000000 15 H 4.022694 3.747159 5.102715 1.081675 0.000000 16 H 2.709708 2.111905 3.734193 1.081047 1.799326 17 O 3.194129 3.044884 3.970906 2.536777 3.020642 18 S 2.693392 2.707576 3.126358 3.426989 4.176372 19 O 3.152207 2.924269 3.249418 4.419407 5.203260 16 17 18 19 16 H 0.000000 17 O 2.447920 0.000000 18 S 3.150615 1.418801 0.000000 19 O 3.843134 2.591371 1.415866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372141 0.6484655 0.5694471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2639576689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936804955188E-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 -0.000046551 0.000041859 0.000019299 2 6 -0.000486558 0.000160668 0.000539780 3 6 -0.000728455 0.000133041 0.000591981 4 6 -0.000673800 -0.000065565 0.000369123 5 6 -0.000197418 -0.000166346 -0.000178780 6 6 0.000124834 -0.000125363 -0.000412404 7 1 0.000014587 0.000008717 -0.000006633 8 1 -0.000081739 -0.000012269 0.000050491 9 1 -0.000004955 -0.000025601 -0.000036426 10 1 0.000047854 -0.000012011 -0.000072743 11 6 -0.000810241 0.000299598 0.001211127 12 1 -0.000068548 0.000042748 0.000078128 13 1 -0.000068994 0.000030535 0.000134831 14 6 -0.001160810 0.000259643 0.001106020 15 1 -0.000135321 0.000004483 0.000148547 16 1 -0.000087058 0.000030072 0.000075260 17 8 0.001705314 0.000216021 -0.001386516 18 16 0.002516946 0.000304874 -0.001955854 19 8 0.000140912 -0.001125105 -0.000275231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516946 RMS 0.000646248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 13 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.49980 # 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 -1.623086 -1.556076 0.136228 2 6 0 -0.671109 -0.599117 0.723093 3 6 0 -0.998129 0.843052 0.597182 4 6 0 -2.243827 1.196369 -0.100632 5 6 0 -3.076494 0.261014 -0.597897 6 6 0 -2.758452 -1.154754 -0.469187 7 1 0 -1.372985 -2.612192 0.234082 8 1 0 -2.460626 2.261150 -0.196139 9 1 0 -4.000709 0.523567 -1.108904 10 1 0 -3.471722 -1.866581 -0.883634 11 6 0 0.452634 -1.043715 1.319942 12 1 0 1.138085 -0.414253 1.870167 13 1 0 0.709602 -2.091011 1.393320 14 6 0 -0.188908 1.815799 1.056615 15 1 0 -0.393433 2.869009 0.919672 16 1 0 0.738476 1.637478 1.582648 17 8 0 1.577322 1.189480 -0.699810 18 16 0 2.051496 -0.146612 -0.685595 19 8 0 3.229362 -0.737645 -0.169545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471883 0.000000 3 C 2.521679 1.484132 0.000000 4 C 2.831497 2.525022 1.470899 0.000000 5 C 2.439908 2.875885 2.467101 1.347403 0.000000 6 C 1.347829 2.467238 2.868294 2.434841 1.456748 7 H 1.089728 2.187289 3.494434 3.921165 3.442302 8 H 3.922136 3.496925 2.186152 1.090817 2.131020 9 H 3.395344 3.962685 3.468183 2.134458 1.088226 10 H 2.134007 3.468641 3.956462 3.391531 2.182776 11 C 2.443830 1.347848 2.487365 3.782448 4.223171 12 H 3.454615 2.150148 2.786523 4.232668 4.930517 13 H 2.703307 2.140400 3.486962 4.664923 4.881750 14 C 3.778031 2.485070 1.346162 2.438362 3.673271 15 H 4.659100 3.484774 2.138728 2.694941 4.037756 16 H 4.227043 2.779950 2.148965 3.452846 4.604718 17 O 4.298796 3.206115 2.904333 3.867847 4.746624 18 S 4.020514 3.098667 3.453283 4.538236 5.144913 19 O 4.930474 4.003706 4.578007 5.805253 6.398799 6 7 8 9 10 6 C 0.000000 7 H 2.130313 0.000000 8 H 3.439717 5.011738 0.000000 9 H 2.183850 4.305988 2.494833 0.000000 10 H 1.089595 2.491972 4.305012 2.458329 0.000000 11 C 3.677552 2.640472 4.659155 5.309231 4.575306 12 H 4.604771 3.716608 4.937420 6.013449 5.562643 13 H 4.046345 2.439801 5.614092 5.940048 4.766378 14 C 4.213646 4.656791 2.632192 4.570467 5.301071 15 H 4.869591 5.610091 2.426483 4.756960 5.929047 16 H 4.922915 4.933213 3.713126 5.562835 6.007224 17 O 4.934324 4.901956 4.207991 5.632515 5.904756 18 S 4.919226 4.318791 5.137717 6.103894 5.788216 19 O 6.009798 4.985823 6.431908 7.399120 6.832931 11 12 13 14 15 11 C 0.000000 12 H 1.081117 0.000000 13 H 1.080854 1.795132 0.000000 14 C 2.942403 2.719542 4.022916 0.000000 15 H 4.023115 3.745503 5.103217 1.081589 0.000000 16 H 2.709154 2.109965 3.733404 1.080995 1.799284 17 O 3.214262 3.060992 3.986948 2.568438 3.054082 18 S 2.717228 2.727246 3.146944 3.450473 4.201016 19 O 3.165828 2.939123 3.259346 4.439382 5.226757 16 17 18 19 16 H 0.000000 17 O 2.472646 0.000000 18 S 3.170477 1.417811 0.000000 19 O 3.862111 2.593112 1.415272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256742 0.6449411 0.5674784 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8849191517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967549343852E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.000037268 0.000043765 0.000019436 2 6 -0.000456692 0.000157071 0.000500208 3 6 -0.000690434 0.000124615 0.000552663 4 6 -0.000645416 -0.000067614 0.000353780 5 6 -0.000190249 -0.000159873 -0.000155466 6 6 0.000124315 -0.000118275 -0.000383385 7 1 0.000014772 0.000008973 -0.000005802 8 1 -0.000078687 -0.000013003 0.000049012 9 1 -0.000005533 -0.000024607 -0.000032071 10 1 0.000046929 -0.000010645 -0.000067396 11 6 -0.000724080 0.000298106 0.001070994 12 1 -0.000063730 0.000040902 0.000073523 13 1 -0.000059200 0.000029932 0.000116770 14 6 -0.001069272 0.000241657 0.000986298 15 1 -0.000122261 0.000005473 0.000127954 16 1 -0.000082109 0.000028639 0.000072103 17 8 0.001614346 0.000212931 -0.001236244 18 16 0.002314721 0.000256990 -0.001779670 19 8 0.000109847 -0.001055035 -0.000262706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314721 RMS 0.000593594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 14 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.76906 # 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 -1.623501 -1.555665 0.136387 2 6 0 -0.675879 -0.597406 0.728602 3 6 0 -1.005563 0.844611 0.603270 4 6 0 -2.250920 1.195736 -0.096708 5 6 0 -3.078733 0.259197 -0.599598 6 6 0 -2.757059 -1.156121 -0.473359 7 1 0 -1.371039 -2.611318 0.233271 8 1 0 -2.470947 2.260072 -0.189632 9 1 0 -4.001957 0.520241 -1.113203 10 1 0 -3.466431 -1.868823 -0.892887 11 6 0 0.444763 -1.040379 1.331499 12 1 0 1.130383 -0.408501 1.878484 13 1 0 0.702536 -2.087209 1.407672 14 6 0 -0.200668 1.818323 1.067266 15 1 0 -0.409252 2.871327 0.935584 16 1 0 0.728174 1.640813 1.590911 17 8 0 1.590703 1.191126 -0.709717 18 16 0 2.060734 -0.145442 -0.692866 19 8 0 3.230516 -0.746519 -0.171580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472062 0.000000 3 C 2.522132 1.484525 0.000000 4 C 2.831642 2.525322 1.471112 0.000000 5 C 2.439897 2.876038 2.467314 1.347323 0.000000 6 C 1.347732 2.467424 2.868762 2.435010 1.456892 7 H 1.089738 2.187337 3.494842 3.921319 3.442347 8 H 3.922282 3.497228 2.186223 1.090805 2.130957 9 H 3.395278 3.962849 3.468410 2.134405 1.088244 10 H 2.133979 3.468848 3.956903 3.391591 2.182841 11 C 2.443671 1.347423 2.487359 3.782419 4.222921 12 H 3.454673 2.149535 2.785450 4.231805 4.929846 13 H 2.703544 2.140251 3.487153 4.665168 4.881880 14 C 3.778198 2.485209 1.345831 2.438439 3.673223 15 H 4.659547 3.485117 2.138597 2.695361 4.038086 16 H 4.226521 2.779310 2.148305 3.452702 4.604317 17 O 4.311828 3.225679 2.929950 3.890227 4.762799 18 S 4.031126 3.116712 3.473089 4.554615 5.156215 19 O 4.930623 4.011544 4.590911 5.815850 6.403226 6 7 8 9 10 6 C 0.000000 7 H 2.130254 0.000000 8 H 3.439874 5.011895 0.000000 9 H 2.183886 4.305972 2.494792 0.000000 10 H 1.089567 2.492028 4.305035 2.458242 0.000000 11 C 3.677306 2.640282 4.659204 5.308994 4.575113 12 H 4.604597 3.717021 4.936392 6.012792 5.562710 13 H 4.046480 2.440004 5.614376 5.940190 4.766608 14 C 4.213784 4.656934 2.632318 4.570476 5.301174 15 H 4.870077 5.610497 2.427000 4.757379 5.929475 16 H 4.922489 4.932595 3.713245 5.562558 6.006788 17 O 4.946561 4.911183 4.232037 5.647188 5.913666 18 S 4.927554 4.326123 5.155179 6.113594 5.793065 19 O 6.009152 4.981535 6.445665 7.402703 6.828540 11 12 13 14 15 11 C 0.000000 12 H 1.080989 0.000000 13 H 1.080788 1.795209 0.000000 14 C 2.942546 2.718183 4.023037 0.000000 15 H 4.023374 3.743904 5.103530 1.081511 0.000000 16 H 2.708580 2.108117 3.732610 1.080954 1.799266 17 O 3.234092 3.077253 4.002456 2.600011 3.087056 18 S 2.740497 2.747107 3.166611 3.473957 4.225349 19 O 3.178997 2.954248 3.268359 4.459393 5.250004 16 17 18 19 16 H 0.000000 17 O 2.497812 0.000000 18 S 3.190934 1.416907 0.000000 19 O 3.881681 2.594812 1.414717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144113 0.6414262 0.5654810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5090157121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995787840958E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027719 0.000045006 0.000017127 2 6 -0.000425386 0.000152565 0.000459479 3 6 -0.000651259 0.000117156 0.000512917 4 6 -0.000614596 -0.000068770 0.000334603 5 6 -0.000183760 -0.000153320 -0.000132769 6 6 0.000120731 -0.000111232 -0.000351978 7 1 0.000014997 0.000009178 -0.000005440 8 1 -0.000075149 -0.000013568 0.000046701 9 1 -0.000006135 -0.000023616 -0.000027919 10 1 0.000045326 -0.000009402 -0.000061631 11 6 -0.000647734 0.000292304 0.000947925 12 1 -0.000059222 0.000038832 0.000068942 13 1 -0.000050826 0.000029020 0.000101196 14 6 -0.000989038 0.000226531 0.000883853 15 1 -0.000111345 0.000006124 0.000111087 16 1 -0.000077628 0.000027464 0.000068748 17 8 0.001529824 0.000208316 -0.001103494 18 16 0.002127364 0.000214226 -0.001619860 19 8 0.000081555 -0.000986816 -0.000249485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127364 RMS 0.000545618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 15 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.03833 # 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 -1.623822 -1.555206 0.136529 2 6 0 -0.680699 -0.595590 0.734088 3 6 0 -1.013187 0.846189 0.609394 4 6 0 -2.258224 1.195047 -0.092683 5 6 0 -3.081101 0.257287 -0.601183 6 6 0 -2.755613 -1.157515 -0.477505 7 1 0 -1.368889 -2.610367 0.232412 8 1 0 -2.481628 2.258897 -0.182940 9 1 0 -4.003393 0.516768 -1.117285 10 1 0 -3.460983 -1.871135 -0.902119 11 6 0 0.437113 -1.036838 1.342639 12 1 0 1.122554 -0.402648 1.886948 13 1 0 0.695924 -2.083173 1.421217 14 6 0 -0.212503 1.820922 1.077680 15 1 0 -0.424960 2.873657 0.950707 16 1 0 0.717499 1.644353 1.599515 17 8 0 1.604487 1.192896 -0.719344 18 16 0 2.069949 -0.144362 -0.700076 19 8 0 3.231535 -0.755564 -0.173660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472216 0.000000 3 C 2.522533 1.484864 0.000000 4 C 2.831766 2.525572 1.471303 0.000000 5 C 2.439879 2.876157 2.467503 1.347255 0.000000 6 C 1.347645 2.467587 2.869186 2.435166 1.457018 7 H 1.089747 2.187375 3.495199 3.921452 3.442381 8 H 3.922406 3.497482 2.186288 1.090794 2.130901 9 H 3.395214 3.962980 3.468612 2.134359 1.088262 10 H 2.133955 3.469030 3.957300 3.391650 2.182900 11 C 2.443534 1.347048 2.487330 3.782368 4.222681 12 H 3.454698 2.148962 2.784444 4.230985 4.929202 13 H 2.703774 2.140126 3.487302 4.665363 4.881984 14 C 3.778336 2.485316 1.345545 2.438533 3.673199 15 H 4.659933 3.485398 2.138489 2.695783 4.038421 16 H 4.226025 2.778716 2.147715 3.452584 4.603953 17 O 4.325108 3.245492 2.956005 3.913214 4.779546 18 S 4.041576 3.134725 3.493083 4.571217 5.167632 19 O 4.930531 4.019350 4.603961 5.826568 6.407654 6 7 8 9 10 6 C 0.000000 7 H 2.130203 0.000000 8 H 3.440015 5.012029 0.000000 9 H 2.183917 4.305957 2.494751 0.000000 10 H 1.089540 2.492084 4.305057 2.458167 0.000000 11 C 3.677090 2.640121 4.659218 5.308767 4.574948 12 H 4.604416 3.717365 4.935422 6.012161 5.562748 13 H 4.046616 2.440214 5.614599 5.940308 4.766836 14 C 4.213917 4.657041 2.632473 4.570507 5.301275 15 H 4.870532 5.610835 2.427544 4.757804 5.929878 16 H 4.922091 4.932000 3.713384 5.562308 6.006375 17 O 4.959172 4.920529 4.256809 5.662492 5.922894 18 S 4.935795 4.333166 5.173001 6.123450 5.797739 19 O 6.008314 4.976856 6.459667 7.406311 6.823852 11 12 13 14 15 11 C 0.000000 12 H 1.080879 0.000000 13 H 1.080728 1.795295 0.000000 14 C 2.942618 2.716902 4.023085 0.000000 15 H 4.023525 3.742395 5.103717 1.081439 0.000000 16 H 2.708022 2.106395 3.731850 1.080922 1.799265 17 O 3.253651 3.093667 4.017476 2.631570 3.119725 18 S 2.763213 2.767121 3.185407 3.497477 4.249482 19 O 3.191719 2.969588 3.276508 4.479457 5.273083 16 17 18 19 16 H 0.000000 17 O 2.523424 0.000000 18 S 3.211968 1.416081 0.000000 19 O 3.901811 2.596450 1.414201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034209 0.6379255 0.5634572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1363286460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102176104225E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-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=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018333 0.000045667 0.000013342 2 6 -0.000393908 0.000147427 0.000419232 3 6 -0.000612056 0.000110470 0.000473886 4 6 -0.000582282 -0.000069104 0.000312938 5 6 -0.000177844 -0.000146880 -0.000111373 6 6 0.000114903 -0.000104398 -0.000319789 7 1 0.000015230 0.000009345 -0.000005406 8 1 -0.000071284 -0.000013937 0.000043815 9 1 -0.000006742 -0.000022648 -0.000024032 10 1 0.000043220 -0.000008310 -0.000055758 11 6 -0.000580545 0.000283844 0.000840589 12 1 -0.000055085 0.000036676 0.000064495 13 1 -0.000043711 0.000027965 0.000087884 14 6 -0.000918338 0.000212987 0.000796562 15 1 -0.000102118 0.000006454 0.000097291 16 1 -0.000073575 0.000026378 0.000065425 17 8 0.001450801 0.000202480 -0.000986993 18 16 0.001955905 0.000177224 -0.001476100 19 8 0.000055761 -0.000921640 -0.000236008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955905 RMS 0.000502185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 16 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.30759 # 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 -1.624039 -1.554700 0.136633 2 6 0 -0.685537 -0.593677 0.739511 3 6 0 -1.020966 0.847784 0.615520 4 6 0 -2.265702 1.194305 -0.088604 5 6 0 -3.083600 0.255289 -0.602633 6 6 0 -2.754138 -1.158934 -0.481580 7 1 0 -1.366522 -2.609339 0.231463 8 1 0 -2.492597 2.257628 -0.176165 9 1 0 -4.005028 0.513152 -1.121119 10 1 0 -3.455439 -1.873512 -0.911227 11 6 0 0.429675 -1.033119 1.353383 12 1 0 1.114616 -0.396708 1.895537 13 1 0 0.689737 -2.078932 1.434010 14 6 0 -0.224434 1.823599 1.087903 15 1 0 -0.440629 2.876008 0.965179 16 1 0 0.706458 1.648092 1.608456 17 8 0 1.618667 1.194784 -0.728706 18 16 0 2.079132 -0.143369 -0.707223 19 8 0 3.232407 -0.764758 -0.175772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472350 0.000000 3 C 2.522887 1.485158 0.000000 4 C 2.831871 2.525782 1.471474 0.000000 5 C 2.439856 2.876248 2.467673 1.347195 0.000000 6 C 1.347569 2.467730 2.869570 2.435310 1.457130 7 H 1.089757 2.187406 3.495512 3.921565 3.442407 8 H 3.922509 3.497694 2.186349 1.090781 2.130850 9 H 3.395152 3.963084 3.468792 2.134318 1.088278 10 H 2.133934 3.469189 3.957659 3.391708 2.182954 11 C 2.443413 1.346717 2.487287 3.782301 4.222452 12 H 3.454695 2.148428 2.783507 4.230211 4.928587 13 H 2.703991 2.140022 3.487420 4.665518 4.882067 14 C 3.778454 2.485400 1.345297 2.438638 3.673193 15 H 4.660271 3.485630 2.138398 2.696197 4.038750 16 H 4.225560 2.778172 2.147186 3.452488 4.603625 17 O 4.338620 3.265518 2.982451 3.936756 4.796860 18 S 4.051843 3.152651 3.513210 4.587989 5.179158 19 O 4.930180 4.027070 4.617100 5.837356 6.412071 6 7 8 9 10 6 C 0.000000 7 H 2.130160 0.000000 8 H 3.440142 5.012142 0.000000 9 H 2.183943 4.305942 2.494710 0.000000 10 H 1.089514 2.492139 4.305078 2.458103 0.000000 11 C 3.676898 2.639980 4.659207 5.308550 4.574803 12 H 4.604230 3.717650 4.934515 6.011556 5.562758 13 H 4.046747 2.440420 5.614773 5.940405 4.767055 14 C 4.214046 4.657123 2.632644 4.570552 5.301372 15 H 4.870954 5.611118 2.428093 4.758221 5.930255 16 H 4.921725 4.931437 3.713538 5.562083 6.005987 17 O 4.972171 4.929973 4.282223 5.678429 5.932479 18 S 4.943965 4.339893 5.191100 6.133461 5.802283 19 O 6.007296 4.971767 6.473831 7.409939 6.818908 11 12 13 14 15 11 C 0.000000 12 H 1.080784 0.000000 13 H 1.080675 1.795386 0.000000 14 C 2.942648 2.715711 4.023090 0.000000 15 H 4.023606 3.740992 5.103819 1.081373 0.000000 16 H 2.707502 2.104807 3.731142 1.080897 1.799276 17 O 3.272972 3.110236 4.032056 2.663174 3.152215 18 S 2.785401 2.787263 3.203390 3.521059 4.273496 19 O 3.204003 2.985100 3.283843 4.499579 5.296049 16 17 18 19 16 H 0.000000 17 O 2.549498 0.000000 18 S 3.233565 1.415325 0.000000 19 O 3.922465 2.598018 1.413720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926969 0.6344431 0.5614094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7669620205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104569285655E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009487 0.000045829 0.000008971 2 6 -0.000363287 0.000141827 0.000380777 3 6 -0.000573663 0.000104376 0.000436517 4 6 -0.000549277 -0.000068728 0.000289991 5 6 -0.000172237 -0.000140665 -0.000091821 6 6 0.000107603 -0.000097855 -0.000288122 7 1 0.000015419 0.000009484 -0.000005552 8 1 -0.000067231 -0.000014105 0.000040581 9 1 -0.000007296 -0.000021706 -0.000020499 10 1 0.000040789 -0.000007372 -0.000050029 11 6 -0.000521632 0.000273768 0.000747364 12 1 -0.000051328 0.000034513 0.000060247 13 1 -0.000037690 0.000026856 0.000076567 14 6 -0.000855524 0.000200251 0.000722117 15 1 -0.000094197 0.000006510 0.000085965 16 1 -0.000069903 0.000025290 0.000062235 17 8 0.001376509 0.000195691 -0.000885089 18 16 0.001800237 0.000146094 -0.001347582 19 8 0.000032194 -0.000860059 -0.000222640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800237 RMS 0.000463009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 17 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.57685 # 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 -1.624149 -1.554151 0.136687 2 6 0 -0.690367 -0.591676 0.744841 3 6 0 -1.028871 0.849396 0.621621 4 6 0 -2.273316 1.193511 -0.084515 5 6 0 -3.086229 0.253209 -0.603940 6 6 0 -2.752654 -1.160378 -0.485547 7 1 0 -1.363932 -2.608237 0.230400 8 1 0 -2.503783 2.256270 -0.169400 9 1 0 -4.006865 0.509400 -1.124688 10 1 0 -3.449850 -1.875948 -0.920131 11 6 0 0.422436 -1.029244 1.363756 12 1 0 1.106582 -0.390694 1.904235 13 1 0 0.683945 -2.074513 1.446112 14 6 0 -0.236474 1.826346 1.097979 15 1 0 -0.456309 2.878382 0.979118 16 1 0 0.695060 1.652014 1.617737 17 8 0 1.633231 1.196785 -0.737817 18 16 0 2.088276 -0.142457 -0.714312 19 8 0 3.233118 -0.774082 -0.177908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472467 0.000000 3 C 2.523203 1.485414 0.000000 4 C 2.831959 2.525955 1.471628 0.000000 5 C 2.439827 2.876316 2.467825 1.347144 0.000000 6 C 1.347500 2.467855 2.869920 2.435443 1.457229 7 H 1.089766 2.187432 3.495789 3.921662 3.442426 8 H 3.922595 3.497872 2.186407 1.090769 2.130803 9 H 3.395092 3.963164 3.468954 2.134282 1.088294 10 H 2.133918 3.469328 3.957984 3.391764 2.183004 11 C 2.443304 1.346422 2.487236 3.782223 4.222232 12 H 3.454670 2.147932 2.782639 4.229485 4.928003 13 H 2.704194 2.139934 3.487515 4.665639 4.882131 14 C 3.778556 2.485469 1.345081 2.438750 3.673199 15 H 4.660568 3.485824 2.138321 2.696595 4.039070 16 H 4.225131 2.777679 2.146714 3.452411 4.603330 17 O 4.352347 3.285722 3.009242 3.960799 4.814723 18 S 4.061918 3.170454 3.533424 4.604882 5.190783 19 O 4.929555 4.034658 4.630278 5.848159 6.416461 6 7 8 9 10 6 C 0.000000 7 H 2.130123 0.000000 8 H 3.440257 5.012237 0.000000 9 H 2.183965 4.305928 2.494671 0.000000 10 H 1.089489 2.492193 4.305098 2.458047 0.000000 11 C 3.676726 2.639853 4.659176 5.308341 4.574675 12 H 4.604039 3.717883 4.933671 6.010980 5.562742 13 H 4.046870 2.440617 5.614906 5.940481 4.767263 14 C 4.214171 4.657186 2.632826 4.570607 5.301466 15 H 4.871348 5.611358 2.428635 4.758626 5.930607 16 H 4.921390 4.930911 3.713701 5.561884 6.005628 17 O 4.985564 4.939496 4.308189 5.694985 5.942444 18 S 4.952080 4.346296 5.209397 6.143620 5.806737 19 O 6.006108 4.966257 6.488077 7.413574 6.813741 11 12 13 14 15 11 C 0.000000 12 H 1.080703 0.000000 13 H 1.080628 1.795479 0.000000 14 C 2.942651 2.714611 4.023067 0.000000 15 H 4.023640 3.739696 5.103865 1.081312 0.000000 16 H 2.707023 2.103352 3.730494 1.080877 1.799295 17 O 3.292087 3.126962 4.046243 2.694864 3.184621 18 S 2.807094 2.807514 3.220624 3.544721 4.297450 19 O 3.215862 3.000744 3.290417 4.519755 5.318935 16 17 18 19 16 H 0.000000 17 O 2.576050 0.000000 18 S 3.255707 1.414632 0.000000 19 O 3.943606 2.599510 1.413274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822309 0.6309824 0.5593409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4010331404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106778693292E-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=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001555 0.000045559 0.000004772 2 6 -0.000334218 0.000135882 0.000345013 3 6 -0.000536649 0.000098707 0.000401477 4 6 -0.000516256 -0.000067771 0.000266767 5 6 -0.000166619 -0.000134685 -0.000074546 6 6 0.000099567 -0.000091658 -0.000257955 7 1 0.000015515 0.000009596 -0.000005748 8 1 -0.000063113 -0.000014086 0.000037205 9 1 -0.000007749 -0.000020788 -0.000017367 10 1 0.000038188 -0.000006575 -0.000044615 11 6 -0.000470096 0.000262701 0.000666619 12 1 -0.000047930 0.000032384 0.000056228 13 1 -0.000032606 0.000025736 0.000066973 14 6 -0.000799135 0.000187917 0.000658273 15 1 -0.000087282 0.000006347 0.000076588 16 1 -0.000066539 0.000024154 0.000059185 17 8 0.001306294 0.000188214 -0.000795967 18 16 0.001659605 0.000120554 -0.001233230 19 8 0.000010579 -0.000802189 -0.000209672 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659605 RMS 0.000427725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 18 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 4.84612 # 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 -1.624150 -1.553561 0.136686 2 6 0 -0.695171 -0.589597 0.750063 3 6 0 -1.036873 0.851020 0.627677 4 6 0 -2.281032 1.192668 -0.080452 5 6 0 -3.088978 0.251052 -0.605102 6 6 0 -2.751178 -1.161844 -0.489379 7 1 0 -1.361124 -2.607063 0.229214 8 1 0 -2.515120 2.254829 -0.162716 9 1 0 -4.008895 0.505522 -1.127992 10 1 0 -3.444258 -1.878436 -0.928776 11 6 0 0.415385 -1.025234 1.373785 12 1 0 1.098464 -0.384619 1.913029 13 1 0 0.678514 -2.069938 1.457585 14 6 0 -0.248628 1.829154 1.107943 15 1 0 -0.472028 2.880774 0.992620 16 1 0 0.683319 1.656096 1.627355 17 8 0 1.648160 1.198890 -0.746693 18 16 0 2.097376 -0.141614 -0.721348 19 8 0 3.233657 -0.783519 -0.180057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472570 0.000000 3 C 2.523485 1.485637 0.000000 4 C 2.832034 2.526100 1.471768 0.000000 5 C 2.439795 2.876365 2.467962 1.347099 0.000000 6 C 1.347439 2.467965 2.870239 2.435566 1.457318 7 H 1.089776 2.187452 3.496034 3.921745 3.442439 8 H 3.922665 3.498019 2.186461 1.090757 2.130760 9 H 3.395032 3.963224 3.469100 2.134250 1.088309 10 H 2.133904 3.469451 3.958280 3.391818 2.183050 11 C 2.443205 1.346158 2.487179 3.782137 4.222021 12 H 3.454628 2.147471 2.781834 4.228805 4.927447 13 H 2.704382 2.139861 3.487592 4.665733 4.882178 14 C 3.778646 2.485525 1.344891 2.438865 3.673216 15 H 4.660830 3.485987 2.138255 2.696976 4.039378 16 H 4.224738 2.777231 2.146291 3.452354 4.603068 17 O 4.366275 3.306079 3.036332 3.985281 4.833107 18 S 4.071803 3.188112 3.553690 4.621852 5.202497 19 O 4.928650 4.042081 4.643445 5.858927 6.420804 6 7 8 9 10 6 C 0.000000 7 H 2.130091 0.000000 8 H 3.440361 5.012316 0.000000 9 H 2.183984 4.305914 2.494633 0.000000 10 H 1.089465 2.492246 4.305116 2.457999 0.000000 11 C 3.676570 2.639737 4.659131 5.308141 4.574559 12 H 4.603845 3.718073 4.932889 6.010431 5.562704 13 H 4.046986 2.440803 5.615005 5.940539 4.767457 14 C 4.214293 4.657235 2.633014 4.570669 5.301557 15 H 4.871714 5.611563 2.429163 4.759017 5.930935 16 H 4.921089 4.930423 3.713872 5.561711 6.005299 17 O 4.999345 4.949087 4.334621 5.712130 5.952799 18 S 4.960157 4.352383 5.227823 6.153918 5.811136 19 O 6.004754 4.960326 6.502330 7.417195 6.808376 11 12 13 14 15 11 C 0.000000 12 H 1.080634 0.000000 13 H 1.080586 1.795575 0.000000 14 C 2.942637 2.713597 4.023028 0.000000 15 H 4.023641 3.738501 5.103870 1.081255 0.000000 16 H 2.706588 2.102016 3.729903 1.080862 1.799320 17 O 3.311025 3.143849 4.060085 2.726666 3.217008 18 S 2.828332 2.827865 3.237183 3.568468 4.321383 19 O 3.227307 3.016484 3.296286 4.539968 5.341753 16 17 18 19 16 H 0.000000 17 O 2.603087 0.000000 18 S 3.278373 1.413997 0.000000 19 O 3.965185 2.600928 1.412860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720116 0.6275463 0.5572550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0386633178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000481 0.000128 0.000402 Rot= 1.000000 -0.000035 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108822520538E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005179 0.000044909 0.000001285 2 6 -0.000307168 0.000129668 0.000312511 3 6 -0.000501357 0.000093328 0.000369128 4 6 -0.000483764 -0.000066384 0.000244046 5 6 -0.000160694 -0.000128885 -0.000059791 6 6 0.000091383 -0.000085835 -0.000229937 7 1 0.000015480 0.000009672 -0.000005893 8 1 -0.000059026 -0.000013911 0.000033838 9 1 -0.000008054 -0.000019889 -0.000014667 10 1 0.000035555 -0.000005894 -0.000039625 11 6 -0.000425040 0.000251012 0.000596810 12 1 -0.000044860 0.000030301 0.000052449 13 1 -0.000028325 0.000024621 0.000058850 14 6 -0.000747912 0.000175798 0.000603001 15 1 -0.000081140 0.000006026 0.000068723 16 1 -0.000063417 0.000022956 0.000056240 17 8 0.001239617 0.000180280 -0.000717798 18 16 0.001532845 0.000100114 -0.001131842 19 8 -0.000009301 -0.000747887 -0.000197327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532845 RMS 0.000395929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 19 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.11538 # 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 -1.624051 -1.552935 0.136635 2 6 0 -0.699939 -0.587452 0.755171 3 6 0 -1.044952 0.852652 0.633676 4 6 0 -2.288817 1.191779 -0.076443 5 6 0 -3.091836 0.248825 -0.606127 6 6 0 -2.749722 -1.163329 -0.493061 7 1 0 -1.358113 -2.605824 0.227913 8 1 0 -2.526551 2.253311 -0.156171 9 1 0 -4.011102 0.501528 -1.131045 10 1 0 -3.438694 -1.880970 -0.937126 11 6 0 0.408505 -1.021109 1.383504 12 1 0 1.090274 -0.378495 1.921908 13 1 0 0.673412 -2.065229 1.468493 14 6 0 -0.260891 1.832008 1.117821 15 1 0 -0.487801 2.883175 1.005759 16 1 0 0.671254 1.660311 1.637303 17 8 0 1.663430 1.201094 -0.755346 18 16 0 2.106434 -0.140828 -0.728341 19 8 0 3.234012 -0.793051 -0.182212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472660 0.000000 3 C 2.523738 1.485832 0.000000 4 C 2.832097 2.526219 1.471895 0.000000 5 C 2.439760 2.876398 2.468086 1.347059 0.000000 6 C 1.347384 2.468062 2.870532 2.435681 1.457397 7 H 1.089785 2.187469 3.496251 3.921816 3.442447 8 H 3.922722 3.498141 2.186513 1.090744 2.130721 9 H 3.394974 3.963269 3.469233 2.134222 1.088324 10 H 2.133893 3.469558 3.958548 3.391870 2.183093 11 C 2.443113 1.345922 2.487119 3.782045 4.221818 12 H 3.454572 2.147044 2.781089 4.228170 4.926919 13 H 2.704556 2.139800 3.487654 4.665804 4.882211 14 C 3.778726 2.485571 1.344725 2.438983 3.673243 15 H 4.661064 3.486123 2.138197 2.697339 4.039675 16 H 4.224379 2.776827 2.145913 3.452313 4.602838 17 O 4.380392 3.326571 3.063679 4.010143 4.851972 18 S 4.081512 3.205621 3.573979 4.638862 5.214285 19 O 4.927460 4.049311 4.656560 5.869615 6.425072 6 7 8 9 10 6 C 0.000000 7 H 2.130064 0.000000 8 H 3.440455 5.012381 0.000000 9 H 2.184000 4.305899 2.494597 0.000000 10 H 1.089442 2.492298 4.305133 2.457957 0.000000 11 C 3.676427 2.639630 4.659075 5.307948 4.574453 12 H 4.603651 3.718227 4.932164 6.009909 5.562648 13 H 4.047093 2.440978 5.615077 5.940582 4.767637 14 C 4.214411 4.657272 2.633205 4.570740 5.301645 15 H 4.872058 5.611738 2.429673 4.759394 5.931243 16 H 4.920820 4.929971 3.714048 5.561564 6.005000 17 O 5.013502 4.958744 4.361434 5.729822 5.963542 18 S 4.968210 4.358177 5.246315 6.164336 5.815507 19 O 6.003232 4.953984 6.516524 7.420775 6.802827 11 12 13 14 15 11 C 0.000000 12 H 1.080574 0.000000 13 H 1.080549 1.795670 0.000000 14 C 2.942610 2.712660 4.022978 0.000000 15 H 4.023617 3.737398 5.103846 1.081202 0.000000 16 H 2.706190 2.100788 3.729364 1.080850 1.799348 17 O 3.329820 3.160902 4.073630 2.758589 3.249412 18 S 2.849166 2.848313 3.253145 3.592300 4.345314 19 O 3.238359 3.032291 3.301505 4.560193 5.364495 16 17 18 19 16 H 0.000000 17 O 2.630601 0.000000 18 S 3.301532 1.413413 0.000000 19 O 3.987148 2.602273 1.412475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620250 0.6241373 0.5551554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6799629563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110716786323E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-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 0.000010573 0.000043926 -0.000001165 2 6 -0.000282385 0.000123232 0.000283524 3 6 -0.000467972 0.000088117 0.000339611 4 6 -0.000452174 -0.000064700 0.000222339 5 6 -0.000154258 -0.000123210 -0.000047616 6 6 0.000083480 -0.000080380 -0.000204422 7 1 0.000015292 0.000009706 -0.000005922 8 1 -0.000055040 -0.000013613 0.000030597 9 1 -0.000008184 -0.000019000 -0.000012403 10 1 0.000032988 -0.000005304 -0.000035112 11 6 -0.000385677 0.000238906 0.000536550 12 1 -0.000042085 0.000028270 0.000048921 13 1 -0.000024730 0.000023513 0.000051976 14 6 -0.000700806 0.000163839 0.000554531 15 1 -0.000075589 0.000005597 0.000062026 16 1 -0.000060470 0.000021705 0.000053350 17 8 0.001176032 0.000172098 -0.000648828 18 16 0.001418647 0.000084171 -0.001042182 19 8 -0.000027644 -0.000696871 -0.000185775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418647 RMS 0.000367217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 20 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.38465 # 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 -1.623860 -1.552277 0.136545 2 6 0 -0.704667 -0.585253 0.760172 3 6 0 -1.053089 0.854285 0.639614 4 6 0 -2.296643 1.190848 -0.072507 5 6 0 -3.094785 0.246533 -0.607030 6 6 0 -2.748290 -1.164834 -0.496586 7 1 0 -1.354921 -2.604526 0.226520 8 1 0 -2.538027 2.251722 -0.149804 9 1 0 -4.013460 0.497430 -1.133877 10 1 0 -3.433175 -1.883544 -0.945168 11 6 0 0.401778 -1.016891 1.392946 12 1 0 1.082016 -0.372339 1.930868 13 1 0 0.668602 -2.060410 1.478902 14 6 0 -0.273254 1.834893 1.127629 15 1 0 -0.503625 2.885575 1.018587 16 1 0 0.658893 1.664629 1.647561 17 8 0 1.679015 1.203393 -0.763785 18 16 0 2.115449 -0.140085 -0.735305 19 8 0 3.234168 -0.802662 -0.184369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472739 0.000000 3 C 2.523965 1.486003 0.000000 4 C 2.832150 2.526317 1.472011 0.000000 5 C 2.439722 2.876417 2.468199 1.347025 0.000000 6 C 1.347335 2.468147 2.870801 2.435788 1.457468 7 H 1.089794 2.187482 3.496444 3.921876 3.442451 8 H 3.922768 3.498242 2.186562 1.090732 2.130685 9 H 3.394917 3.963299 3.469354 2.134197 1.088339 10 H 2.133884 3.469653 3.958794 3.391920 2.183133 11 C 2.443029 1.345709 2.487056 3.781949 4.221623 12 H 3.454507 2.146649 2.780399 4.227576 4.926419 13 H 2.704718 2.139749 3.487703 4.665857 4.882231 14 C 3.778797 2.485609 1.344579 2.439103 3.673278 15 H 4.661272 3.486236 2.138146 2.697684 4.039961 16 H 4.224052 2.776459 2.145576 3.452288 4.602638 17 O 4.394690 3.347184 3.091246 4.035329 4.871275 18 S 4.091068 3.222992 3.594274 4.655882 5.226133 19 O 4.925987 4.056334 4.669582 5.880176 6.429238 6 7 8 9 10 6 C 0.000000 7 H 2.130040 0.000000 8 H 3.440541 5.012434 0.000000 9 H 2.184014 4.305884 2.494562 0.000000 10 H 1.089420 2.492349 4.305150 2.457922 0.000000 11 C 3.676295 2.639531 4.659009 5.307761 4.574355 12 H 4.603459 3.718350 4.931491 6.009413 5.562578 13 H 4.047191 2.441141 5.615125 5.940611 4.767805 14 C 4.214527 4.657300 2.633397 4.570816 5.301731 15 H 4.872380 5.611887 2.430165 4.759757 5.931533 16 H 4.920581 4.929552 3.714228 5.561441 6.004730 17 O 5.028014 4.968472 4.388554 5.748011 5.974660 18 S 4.976249 4.363719 5.264825 6.174853 5.819872 19 O 6.001538 4.947250 6.530597 7.424279 6.797101 11 12 13 14 15 11 C 0.000000 12 H 1.080524 0.000000 13 H 1.080516 1.795765 0.000000 14 C 2.942572 2.711793 4.022918 0.000000 15 H 4.023573 3.736377 5.103800 1.081154 0.000000 16 H 2.705825 2.099651 3.728868 1.080840 1.799378 17 O 3.348505 3.178127 4.086929 2.790626 3.281845 18 S 2.869653 2.868868 3.268597 3.616208 4.369245 19 O 3.249039 3.048141 3.306136 4.580398 5.387141 16 17 18 19 16 H 0.000000 17 O 2.658567 0.000000 18 S 3.325146 1.412876 0.000000 19 O 4.009431 2.603551 1.412116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522545 0.6207573 0.5530457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3250216169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112475438187E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014570 0.000042644 -0.000002458 2 6 -0.000259920 0.000116594 0.000258071 3 6 -0.000436536 0.000083000 0.000312858 4 6 -0.000421766 -0.000062842 0.000201969 5 6 -0.000147192 -0.000117593 -0.000037916 6 6 0.000076145 -0.000075288 -0.000181532 7 1 0.000014944 0.000009686 -0.000005802 8 1 -0.000051200 -0.000013229 0.000027546 9 1 -0.000008130 -0.000018115 -0.000010551 10 1 0.000030559 -0.000004779 -0.000031086 11 6 -0.000351332 0.000226515 0.000484631 12 1 -0.000039572 0.000026290 0.000045648 13 1 -0.000021726 0.000022412 0.000046173 14 6 -0.000656963 0.000152056 0.000511374 15 1 -0.000070487 0.000005104 0.000056218 16 1 -0.000057637 0.000020409 0.000050470 17 8 0.001115168 0.000163828 -0.000587448 18 16 0.001315680 0.000072134 -0.000963022 19 8 -0.000044605 -0.000648826 -0.000175143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315680 RMS 0.000341204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 21 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.65391 # 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 -1.623592 -1.551593 0.136435 2 6 0 -0.709357 -0.583013 0.765079 3 6 0 -1.061267 0.855912 0.645491 4 6 0 -2.304485 1.189874 -0.068659 5 6 0 -3.097805 0.244184 -0.607831 6 6 0 -2.746886 -1.166355 -0.499954 7 1 0 -1.351581 -2.603175 0.225067 8 1 0 -2.549506 2.250068 -0.143641 9 1 0 -4.015936 0.493241 -1.136525 10 1 0 -3.427711 -1.886150 -0.952902 11 6 0 0.395183 -1.012601 1.402152 12 1 0 1.073695 -0.366165 1.939910 13 1 0 0.664043 -2.055503 1.488881 14 6 0 -0.285699 1.837794 1.137375 15 1 0 -0.519486 2.887961 1.031137 16 1 0 0.646269 1.669023 1.658097 17 8 0 1.694890 1.205781 -0.772014 18 16 0 2.124426 -0.139369 -0.742256 19 8 0 3.234114 -0.812335 -0.186526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472809 0.000000 3 C 2.524169 1.486152 0.000000 4 C 2.832194 2.526397 1.472118 0.000000 5 C 2.439683 2.876425 2.468302 1.346995 0.000000 6 C 1.347290 2.468223 2.871049 2.435888 1.457532 7 H 1.089803 2.187492 3.496616 3.921928 3.442451 8 H 3.922804 3.498324 2.186608 1.090719 2.130651 9 H 3.394861 3.963318 3.469464 2.134175 1.088352 10 H 2.133876 3.469737 3.959018 3.391968 2.183171 11 C 2.442950 1.345517 2.486991 3.781850 4.221434 12 H 3.454435 2.146282 2.779759 4.227021 4.925944 13 H 2.704868 2.139707 3.487742 4.665894 4.882240 14 C 3.778860 2.485638 1.344450 2.439224 3.673320 15 H 4.661458 3.486330 2.138100 2.698013 4.040236 16 H 4.223753 2.776124 2.145273 3.452277 4.602465 17 O 4.409163 3.367913 3.118995 4.060783 4.890966 18 S 4.100502 3.240247 3.614563 4.672886 5.238022 19 O 4.924238 4.063140 4.682479 5.890570 6.433268 6 7 8 9 10 6 C 0.000000 7 H 2.130020 0.000000 8 H 3.440619 5.012478 0.000000 9 H 2.184025 4.305869 2.494530 0.000000 10 H 1.089399 2.492399 4.305165 2.457891 0.000000 11 C 3.676173 2.639439 4.658935 5.307581 4.574264 12 H 4.603269 3.718449 4.930867 6.008942 5.562497 13 H 4.047282 2.441293 5.615155 5.940628 4.767960 14 C 4.214641 4.657318 2.633590 4.570899 5.301817 15 H 4.872682 5.612015 2.430637 4.760106 5.931806 16 H 4.920371 4.929163 3.714411 5.561342 6.004488 17 O 5.042858 4.978283 4.415913 5.766638 5.986134 18 S 4.984284 4.369059 5.283312 6.185442 5.824246 19 O 5.999662 4.940153 6.544496 7.427669 6.791195 11 12 13 14 15 11 C 0.000000 12 H 1.080482 0.000000 13 H 1.080487 1.795857 0.000000 14 C 2.942525 2.710987 4.022850 0.000000 15 H 4.023512 3.735429 5.103735 1.081108 0.000000 16 H 2.705486 2.098596 3.728410 1.080832 1.799409 17 O 3.367113 3.195533 4.100032 2.822754 3.314293 18 S 2.889861 2.889548 3.283635 3.640177 4.393167 19 O 3.259377 3.064019 3.310245 4.600542 5.409659 16 17 18 19 16 H 0.000000 17 O 2.686938 0.000000 18 S 3.349168 1.412380 0.000000 19 O 4.031962 2.604766 1.411782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426813 0.6174078 0.5509295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9738999433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114110532492E-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 0.000017226 0.000041094 -0.000002609 2 6 -0.000239732 0.000109785 0.000235986 3 6 -0.000407008 0.000077896 0.000288668 4 6 -0.000392679 -0.000060905 0.000183074 5 6 -0.000139507 -0.000111989 -0.000030467 6 6 0.000069524 -0.000070542 -0.000161224 7 1 0.000014445 0.000009602 -0.000005526 8 1 -0.000047533 -0.000012792 0.000024727 9 1 -0.000007898 -0.000017228 -0.000009072 10 1 0.000028309 -0.000004299 -0.000027525 11 6 -0.000321425 0.000213918 0.000440008 12 1 -0.000037295 0.000024366 0.000042637 13 1 -0.000019233 0.000021309 0.000041285 14 6 -0.000615695 0.000140507 0.000472325 15 1 -0.000065739 0.000004581 0.000051093 16 1 -0.000054866 0.000019092 0.000047560 17 8 0.001056711 0.000155660 -0.000532254 18 16 0.001222728 0.000063383 -0.000893152 19 8 -0.000060333 -0.000603438 -0.000165535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222728 RMS 0.000317542 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 22 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 5.92318 # 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 -1.623263 -1.550890 0.136324 2 6 0 -0.714014 -0.580744 0.769912 3 6 0 -1.069474 0.857526 0.651310 4 6 0 -2.312320 1.188861 -0.064908 5 6 0 -3.100874 0.241783 -0.608553 6 6 0 -2.745509 -1.167891 -0.503172 7 1 0 -1.348125 -2.601781 0.223592 8 1 0 -2.560955 2.248354 -0.137695 9 1 0 -4.018496 0.488972 -1.139031 10 1 0 -3.422307 -1.888783 -0.960342 11 6 0 0.388696 -1.008260 1.411167 12 1 0 1.065307 -0.359994 1.949043 13 1 0 0.659693 -2.050531 1.498504 14 6 0 -0.298206 1.840695 1.147058 15 1 0 -0.535361 2.890323 1.043424 16 1 0 0.633422 1.673464 1.668869 17 8 0 1.711027 1.208258 -0.780031 18 16 0 2.133371 -0.138664 -0.749214 19 8 0 3.233838 -0.822057 -0.188685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472872 0.000000 3 C 2.524354 1.486283 0.000000 4 C 2.832231 2.526462 1.472216 0.000000 5 C 2.439642 2.876424 2.468396 1.346968 0.000000 6 C 1.347250 2.468290 2.871278 2.435981 1.457590 7 H 1.089811 2.187499 3.496769 3.921973 3.442449 8 H 3.922832 3.498390 2.186652 1.090707 2.130621 9 H 3.394807 3.963327 3.469565 2.134156 1.088366 10 H 2.133871 3.469812 3.959224 3.392015 2.183206 11 C 2.442877 1.345342 2.486925 3.781749 4.221252 12 H 3.454359 2.145942 2.779165 4.226502 4.925495 13 H 2.705007 2.139671 3.487772 4.665917 4.882239 14 C 3.778916 2.485659 1.344337 2.439345 3.673368 15 H 4.661624 3.486407 2.138058 2.698325 4.040501 16 H 4.223480 2.775817 2.145002 3.452278 4.602318 17 O 4.423810 3.388757 3.146892 4.086453 4.910995 18 S 4.109849 3.257419 3.634841 4.689857 5.249938 19 O 4.922221 4.069727 4.695218 5.900761 6.437128 6 7 8 9 10 6 C 0.000000 7 H 2.130003 0.000000 8 H 3.440692 5.012514 0.000000 9 H 2.184035 4.305855 2.494498 0.000000 10 H 1.089378 2.492448 4.305180 2.457864 0.000000 11 C 3.676060 2.639354 4.658856 5.307405 4.574179 12 H 4.603084 3.718527 4.930287 6.008494 5.562410 13 H 4.047366 2.441436 5.615170 5.940634 4.768103 14 C 4.214752 4.657329 2.633782 4.570986 5.301900 15 H 4.872967 5.612122 2.431090 4.760444 5.932064 16 H 4.920186 4.928800 3.714595 5.561265 6.004272 17 O 5.058008 4.988193 4.443447 5.785645 5.997940 18 S 4.992325 4.374255 5.301745 6.196075 5.828640 19 O 5.997591 4.932724 6.558174 7.430902 6.785103 11 12 13 14 15 11 C 0.000000 12 H 1.080446 0.000000 13 H 1.080462 1.795947 0.000000 14 C 2.942470 2.710236 4.022776 0.000000 15 H 4.023439 3.734547 5.103655 1.081065 0.000000 16 H 2.705169 2.097611 3.727982 1.080826 1.799439 17 O 3.385684 3.213131 4.112995 2.854937 3.346728 18 S 2.909868 2.910385 3.298363 3.664188 4.417063 19 O 3.269408 3.079920 3.313906 4.620583 5.432008 16 17 18 19 16 H 0.000000 17 O 2.715651 0.000000 18 S 3.373541 1.411921 0.000000 19 O 4.054663 2.605920 1.411470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332851 0.6140899 0.5488100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6266251982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115632470616E-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=6.14D-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=5.11D-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 0.000018660 0.000039295 -0.000001736 2 6 -0.000221681 0.000102817 0.000216982 3 6 -0.000379287 0.000072778 0.000266764 4 6 -0.000364996 -0.000058957 0.000165670 5 6 -0.000131277 -0.000106394 -0.000024953 6 6 0.000063655 -0.000066114 -0.000143338 7 1 0.000013816 0.000009451 -0.000005108 8 1 -0.000044051 -0.000012325 0.000022148 9 1 -0.000007513 -0.000016339 -0.000007913 10 1 0.000026255 -0.000003848 -0.000024396 11 6 -0.000295479 0.000201182 0.000401787 12 1 -0.000035236 0.000022499 0.000039899 13 1 -0.000017187 0.000020196 0.000037191 14 6 -0.000576476 0.000129263 0.000436418 15 1 -0.000061257 0.000004054 0.000046484 16 1 -0.000052123 0.000017771 0.000044613 17 8 0.001000445 0.000147693 -0.000482058 18 16 0.001138656 0.000057441 -0.000831446 19 8 -0.000074923 -0.000560463 -0.000157008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138656 RMS 0.000295925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 23 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.19244 # 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 -1.622890 -1.550176 0.136235 2 6 0 -0.718650 -0.578461 0.774696 3 6 0 -1.077696 0.859116 0.657073 4 6 0 -2.320131 1.187808 -0.061259 5 6 0 -3.103970 0.239337 -0.609218 6 6 0 -2.744156 -1.169440 -0.506249 7 1 0 -1.344589 -2.600355 0.222139 8 1 0 -2.572345 2.246583 -0.131972 9 1 0 -4.021104 0.484638 -1.141440 10 1 0 -3.416958 -1.891437 -0.967508 11 6 0 0.382286 -1.003891 1.420040 12 1 0 1.056845 -0.353843 1.958285 13 1 0 0.655503 -2.045519 1.507848 14 6 0 -0.310750 1.843581 1.156666 15 1 0 -0.551221 2.892648 1.055448 16 1 0 0.620397 1.677926 1.679825 17 8 0 1.727401 1.210822 -0.787827 18 16 0 2.142291 -0.137951 -0.756202 19 8 0 3.233325 -0.831812 -0.190848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472927 0.000000 3 C 2.524519 1.486398 0.000000 4 C 2.832262 2.526514 1.472305 0.000000 5 C 2.439601 2.876416 2.468482 1.346945 0.000000 6 C 1.347213 2.468350 2.871489 2.436069 1.457643 7 H 1.089820 2.187504 3.496905 3.922012 3.442445 8 H 3.922853 3.498444 2.186694 1.090695 2.130593 9 H 3.394754 3.963328 3.469659 2.134139 1.088379 10 H 2.133867 3.469878 3.959413 3.392060 2.183239 11 C 2.442809 1.345183 2.486858 3.781646 4.221076 12 H 3.454281 2.145627 2.778612 4.226016 4.925070 13 H 2.705137 2.139642 3.487794 4.665930 4.882231 14 C 3.778965 2.485673 1.344236 2.439466 3.673421 15 H 4.661772 3.486468 2.138020 2.698621 4.040755 16 H 4.223227 2.775534 2.144759 3.452289 4.602192 17 O 4.438632 3.409719 3.174902 4.112292 4.931312 18 S 4.119152 3.274550 3.655107 4.706781 5.261864 19 O 4.919945 4.076097 4.707771 5.910713 6.440784 6 7 8 9 10 6 C 0.000000 7 H 2.129989 0.000000 8 H 3.440758 5.012543 0.000000 9 H 2.184042 4.305841 2.494469 0.000000 10 H 1.089359 2.492497 4.305194 2.457840 0.000000 11 C 3.675954 2.639274 4.658773 5.307235 4.574099 12 H 4.602905 3.718589 4.929747 6.008070 5.562317 13 H 4.047442 2.441569 5.615172 5.940630 4.768236 14 C 4.214861 4.657331 2.633973 4.571077 5.301981 15 H 4.873236 5.612212 2.431524 4.760768 5.932308 16 H 4.920024 4.928459 3.714779 5.561205 6.004079 17 O 5.073437 4.998223 4.471103 5.804972 6.010052 18 S 5.000381 4.379374 5.320099 6.206728 5.833062 19 O 5.995310 4.924997 6.571589 7.433936 6.778810 11 12 13 14 15 11 C 0.000000 12 H 1.080416 0.000000 13 H 1.080439 1.796034 0.000000 14 C 2.942407 2.709535 4.022695 0.000000 15 H 4.023354 3.733724 5.103562 1.081024 0.000000 16 H 2.704870 2.096690 3.727580 1.080820 1.799469 17 O 3.404257 3.230937 4.125876 2.887126 3.379101 18 S 2.929760 2.931422 3.312895 3.688216 4.440903 19 O 3.279176 3.095851 3.317200 4.640473 5.454141 16 17 18 19 16 H 0.000000 17 O 2.744622 0.000000 18 S 3.398205 1.411497 0.000000 19 O 4.077449 2.607019 1.411177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240449 0.6108041 0.5466902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2831910292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000488 0.000130 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117050266594E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-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=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019047 0.000037284 -0.000000027 2 6 -0.000205596 0.000095708 0.000200744 3 6 -0.000353252 0.000067610 0.000246795 4 6 -0.000338739 -0.000057052 0.000149723 5 6 -0.000122648 -0.000100808 -0.000021038 6 6 0.000058506 -0.000061996 -0.000127639 7 1 0.000013083 0.000009230 -0.000004579 8 1 -0.000040759 -0.000011845 0.000019805 9 1 -0.000007003 -0.000015451 -0.000007020 10 1 0.000024397 -0.000003416 -0.000021651 11 6 -0.000273093 0.000188367 0.000369207 12 1 -0.000033381 0.000020685 0.000037426 13 1 -0.000015536 0.000019074 0.000033783 14 6 -0.000538917 0.000118406 0.000402926 15 1 -0.000056994 0.000003549 0.000042275 16 1 -0.000049378 0.000016463 0.000041629 17 8 0.000946213 0.000140073 -0.000435906 18 16 0.001062554 0.000053802 -0.000776832 19 8 -0.000088505 -0.000519685 -0.000149619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062554 RMS 0.000276102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 24 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.46171 # 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 -1.622492 -1.549458 0.136190 2 6 0 -0.723274 -0.576179 0.779459 3 6 0 -1.085923 0.860676 0.662784 4 6 0 -2.327899 1.186716 -0.057715 5 6 0 -3.107072 0.236850 -0.609849 6 6 0 -2.742823 -1.171004 -0.509195 7 1 0 -1.341010 -2.598908 0.220746 8 1 0 -2.583652 2.244758 -0.126474 9 1 0 -4.023726 0.480251 -1.143792 10 1 0 -3.411661 -1.894105 -0.974426 11 6 0 0.375922 -0.999516 1.428827 12 1 0 1.048291 -0.347734 1.967662 13 1 0 0.651420 -2.040492 1.516996 14 6 0 -0.323299 1.846439 1.166180 15 1 0 -0.567028 2.894927 1.067195 16 1 0 0.607245 1.682385 1.690903 17 8 0 1.743988 1.213476 -0.795390 18 16 0 2.151197 -0.137212 -0.763241 19 8 0 3.232563 -0.841590 -0.193024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472976 0.000000 3 C 2.524669 1.486499 0.000000 4 C 2.832287 2.526556 1.472388 0.000000 5 C 2.439560 2.876401 2.468561 1.346925 0.000000 6 C 1.347179 2.468404 2.871684 2.436152 1.457690 7 H 1.089828 2.187508 3.497025 3.922046 3.442439 8 H 3.922869 3.498486 2.186733 1.090683 2.130566 9 H 3.394702 3.963322 3.469744 2.134124 1.088391 10 H 2.133864 3.469937 3.959587 3.392103 2.183269 11 C 2.442745 1.345037 2.486791 3.781544 4.220906 12 H 3.454202 2.145334 2.778099 4.225560 4.924667 13 H 2.705257 2.139617 3.487810 4.665934 4.882214 14 C 3.779007 2.485681 1.344147 2.439585 3.673478 15 H 4.661903 3.486515 2.137985 2.698903 4.040998 16 H 4.222993 2.775270 2.144541 3.452308 4.602084 17 O 4.453632 3.430802 3.202989 4.138254 4.951869 18 S 4.128455 3.291687 3.675361 4.723649 5.273788 19 O 4.917420 4.082256 4.720110 5.920395 6.444202 6 7 8 9 10 6 C 0.000000 7 H 2.129977 0.000000 8 H 3.440820 5.012566 0.000000 9 H 2.184048 4.305827 2.494441 0.000000 10 H 1.089339 2.492544 4.305208 2.457819 0.000000 11 C 3.675854 2.639199 4.658686 5.307069 4.574024 12 H 4.602732 3.718637 4.929242 6.007667 5.562222 13 H 4.047511 2.441694 5.615163 5.940617 4.768358 14 C 4.214965 4.657326 2.634161 4.571170 5.302060 15 H 4.873488 5.612286 2.431941 4.761080 5.932536 16 H 4.919879 4.928137 3.714962 5.561161 6.003904 17 O 5.089118 5.008395 4.498828 5.824562 6.022444 18 S 5.008462 4.384483 5.338356 6.217375 5.837522 19 O 5.992805 4.917006 6.584704 7.436730 6.772303 11 12 13 14 15 11 C 0.000000 12 H 1.080391 0.000000 13 H 1.080419 1.796117 0.000000 14 C 2.942338 2.708880 4.022609 0.000000 15 H 4.023261 3.732955 5.103460 1.080986 0.000000 16 H 2.704587 2.095829 3.727199 1.080815 1.799497 17 O 3.422877 3.248973 4.138737 2.919259 3.411348 18 S 2.949633 2.952719 3.327355 3.712232 4.464652 19 O 3.288730 3.111832 3.320216 4.660160 5.476003 16 17 18 19 16 H 0.000000 17 O 2.773754 0.000000 18 S 3.423089 1.411103 0.000000 19 O 4.100234 2.608064 1.410903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149396 0.6075509 0.5445728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9435624517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000488 0.000128 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118371824276E-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=1.91D-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 0.000018571 0.000035082 0.000002299 2 6 -0.000191276 0.000088473 0.000186922 3 6 -0.000328781 0.000062404 0.000228465 4 6 -0.000313899 -0.000055218 0.000135130 5 6 -0.000113795 -0.000095270 -0.000018368 6 6 0.000053996 -0.000058175 -0.000113872 7 1 0.000012274 0.000008945 -0.000003968 8 1 -0.000037657 -0.000011364 0.000017689 9 1 -0.000006404 -0.000014567 -0.000006334 10 1 0.000022726 -0.000002997 -0.000019247 11 6 -0.000253920 0.000175540 0.000341582 12 1 -0.000031729 0.000018927 0.000035228 13 1 -0.000014233 0.000017935 0.000030974 14 6 -0.000502753 0.000108013 0.000371308 15 1 -0.000052907 0.000003083 0.000038377 16 1 -0.000046618 0.000015183 0.000038621 17 8 0.000893964 0.000132895 -0.000393066 18 16 0.000993591 0.000052063 -0.000728359 19 8 -0.000101152 -0.000480951 -0.000143384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993591 RMS 0.000257869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 25 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 6.73097 # 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 -1.622084 -1.548746 0.136210 2 6 0 -0.727903 -0.573913 0.784227 3 6 0 -1.094143 0.862195 0.668444 4 6 0 -2.335611 1.185585 -0.054278 5 6 0 -3.110159 0.234329 -0.610465 6 6 0 -2.741506 -1.172580 -0.512022 7 1 0 -1.337423 -2.597451 0.219450 8 1 0 -2.594854 2.242882 -0.121197 9 1 0 -4.026330 0.475822 -1.146126 10 1 0 -3.406408 -1.896783 -0.981120 11 6 0 0.369565 -0.995162 1.437587 12 1 0 1.039625 -0.341691 1.977211 13 1 0 0.647385 -2.035478 1.526036 14 6 0 -0.335822 1.849254 1.175574 15 1 0 -0.582738 2.897151 1.078638 16 1 0 0.594020 1.686819 1.702033 17 8 0 1.760765 1.216224 -0.802698 18 16 0 2.160099 -0.136427 -0.770357 19 8 0 3.231539 -0.851379 -0.195222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473020 0.000000 3 C 2.524803 1.486587 0.000000 4 C 2.832309 2.526588 1.472464 0.000000 5 C 2.439518 2.876381 2.468632 1.346907 0.000000 6 C 1.347149 2.468453 2.871865 2.436231 1.457734 7 H 1.089837 2.187509 3.497132 3.922075 3.442431 8 H 3.922880 3.498519 2.186770 1.090671 2.130542 9 H 3.394651 3.963310 3.469822 2.134110 1.088402 10 H 2.133862 3.469990 3.959746 3.392143 2.183297 11 C 2.442684 1.344903 2.486724 3.781440 4.220740 12 H 3.454123 2.145062 2.777621 4.225131 4.924285 13 H 2.705368 2.139595 3.487820 4.665929 4.882192 14 C 3.779042 2.485682 1.344068 2.439702 3.673536 15 H 4.662018 3.486550 2.137952 2.699170 4.041231 16 H 4.222772 2.775024 2.144343 3.452333 4.601991 17 O 4.468812 3.452012 3.231114 4.164297 4.972623 18 S 4.137804 3.308879 3.695604 4.740453 5.285702 19 O 4.914654 4.088213 4.732207 5.929776 6.447350 6 7 8 9 10 6 C 0.000000 7 H 2.129967 0.000000 8 H 3.440876 5.012585 0.000000 9 H 2.184053 4.305813 2.494415 0.000000 10 H 1.089321 2.492590 4.305220 2.457801 0.000000 11 C 3.675760 2.639128 4.658596 5.306907 4.573953 12 H 4.602565 3.718674 4.928770 6.007284 5.562126 13 H 4.047574 2.441811 5.615145 5.940596 4.768470 14 C 4.215065 4.657313 2.634347 4.571264 5.302134 15 H 4.873723 5.612344 2.432340 4.761379 5.932750 16 H 4.919749 4.927829 3.715143 5.561129 6.003744 17 O 5.105029 5.018732 4.526575 5.844366 6.035092 18 S 5.016581 4.389649 5.356501 6.227998 5.842027 19 O 5.990058 4.908781 6.597483 7.439243 6.765563 11 12 13 14 15 11 C 0.000000 12 H 1.080369 0.000000 13 H 1.080400 1.796197 0.000000 14 C 2.942265 2.708268 4.022519 0.000000 15 H 4.023161 3.732237 5.103351 1.080949 0.000000 16 H 2.704318 2.095028 3.726838 1.080810 1.799523 17 O 3.441590 3.267267 4.151648 2.951264 3.443391 18 S 2.969589 2.974345 3.341874 3.736201 4.488266 19 O 3.298126 3.127896 3.323052 4.679590 5.497536 16 17 18 19 16 H 0.000000 17 O 2.802932 0.000000 18 S 3.448121 1.410737 0.000000 19 O 4.122928 2.609058 1.410645 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059486 0.6043301 0.5424599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6076822269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119604203753E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-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 0.000017415 0.000032717 0.000005051 2 6 -0.000178525 0.000081152 0.000175182 3 6 -0.000305769 0.000057154 0.000211505 4 6 -0.000290462 -0.000053477 0.000121803 5 6 -0.000104902 -0.000089819 -0.000016636 6 6 0.000050031 -0.000054644 -0.000101796 7 1 0.000011417 0.000008603 -0.000003305 8 1 -0.000034736 -0.000010890 0.000015782 9 1 -0.000005749 -0.000013695 -0.000005805 10 1 0.000021226 -0.000002590 -0.000017136 11 6 -0.000237673 0.000162767 0.000318324 12 1 -0.000030267 0.000017227 0.000033290 13 1 -0.000013240 0.000016781 0.000028690 14 6 -0.000467815 0.000098152 0.000341192 15 1 -0.000048980 0.000002668 0.000034735 16 1 -0.000043836 0.000013948 0.000035612 17 8 0.000843712 0.000126220 -0.000353026 18 16 0.000931110 0.000051890 -0.000685152 19 8 -0.000112958 -0.000444164 -0.000138308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931110 RMS 0.000241071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 26 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.00024 # 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 -1.621685 -1.548050 0.136312 2 6 0 -0.732549 -0.571678 0.789029 3 6 0 -1.102344 0.863663 0.674053 4 6 0 -2.343251 1.184412 -0.050947 5 6 0 -3.113215 0.231776 -0.611085 6 6 0 -2.740202 -1.174169 -0.514739 7 1 0 -1.333859 -2.595999 0.218286 8 1 0 -2.605931 2.240956 -0.116139 9 1 0 -4.028890 0.471362 -1.148469 10 1 0 -3.401194 -1.899466 -0.987618 11 6 0 0.363176 -0.990851 1.446383 12 1 0 1.030817 -0.335738 1.986978 13 1 0 0.643335 -2.030503 1.535060 14 6 0 -0.348280 1.852016 1.184813 15 1 0 -0.598301 2.899310 1.089738 16 1 0 0.580780 1.691209 1.713140 17 8 0 1.777710 1.219072 -0.809726 18 16 0 2.169010 -0.135575 -0.777573 19 8 0 3.230239 -0.861170 -0.197455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473060 0.000000 3 C 2.524924 1.486665 0.000000 4 C 2.832326 2.526613 1.472534 0.000000 5 C 2.439476 2.876357 2.468697 1.346891 0.000000 6 C 1.347121 2.468497 2.872032 2.436304 1.457773 7 H 1.089845 2.187509 3.497225 3.922100 3.442423 8 H 3.922887 3.498543 2.186805 1.090659 2.130520 9 H 3.394602 3.963294 3.469894 2.134099 1.088413 10 H 2.133861 3.470038 3.959892 3.392182 2.183324 11 C 2.442627 1.344780 2.486657 3.781337 4.220579 12 H 3.454045 2.144809 2.777176 4.224728 4.923922 13 H 2.705471 2.139577 3.487825 4.665918 4.882163 14 C 3.779068 2.485679 1.343997 2.439817 3.673594 15 H 4.662118 3.486575 2.137922 2.699423 4.041452 16 H 4.222563 2.774792 2.144164 3.452362 4.601909 17 O 4.484177 3.473356 3.259237 4.190378 4.993533 18 S 4.147245 3.326179 3.715837 4.757189 5.297600 19 O 4.911657 4.093976 4.744033 5.938826 6.450197 6 7 8 9 10 6 C 0.000000 7 H 2.129959 0.000000 8 H 3.440929 5.012599 0.000000 9 H 2.184057 4.305800 2.494390 0.000000 10 H 1.089303 2.492636 4.305231 2.457784 0.000000 11 C 3.675671 2.639062 4.658503 5.306748 4.573884 12 H 4.602405 3.718701 4.928325 6.006919 5.562030 13 H 4.047630 2.441920 5.615118 5.940568 4.768572 14 C 4.215159 4.657292 2.634529 4.571357 5.302203 15 H 4.873943 5.612388 2.432724 4.761664 5.932948 16 H 4.919630 4.927533 3.715321 5.561106 6.003595 17 O 5.121148 5.029258 4.554298 5.864335 6.047973 18 S 5.024751 4.394941 5.374519 6.238582 5.846588 19 O 5.987053 4.900353 6.609893 7.441440 6.758573 11 12 13 14 15 11 C 0.000000 12 H 1.080352 0.000000 13 H 1.080384 1.796274 0.000000 14 C 2.942190 2.707701 4.022428 0.000000 15 H 4.023057 3.731568 5.103237 1.080914 0.000000 16 H 2.704063 2.094287 3.726496 1.080806 1.799547 17 O 3.460448 3.285854 4.164681 2.983059 3.475140 18 S 2.989735 2.996379 3.356591 3.760083 4.511695 19 O 3.307427 3.144087 3.325811 4.698706 5.518677 16 17 18 19 16 H 0.000000 17 O 2.832033 0.000000 18 S 3.473222 1.410396 0.000000 19 O 4.145437 2.610004 1.410402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970523 0.6011421 0.5403536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2754823619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120753859986E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-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 0.000015743 0.000030228 0.000008049 2 6 -0.000167149 0.000073773 0.000165214 3 6 -0.000284132 0.000051885 0.000195684 4 6 -0.000268406 -0.000051835 0.000109640 5 6 -0.000096151 -0.000084512 -0.000015559 6 6 0.000046523 -0.000051400 -0.000091177 7 1 0.000010538 0.000008214 -0.000002626 8 1 -0.000031996 -0.000010426 0.000014063 9 1 -0.000005068 -0.000012841 -0.000005390 10 1 0.000019877 -0.000002197 -0.000015276 11 6 -0.000224092 0.000150128 0.000298900 12 1 -0.000028999 0.000015586 0.000031605 13 1 -0.000012519 0.000015611 0.000026861 14 6 -0.000434023 0.000088880 0.000312362 15 1 -0.000045196 0.000002315 0.000031302 16 1 -0.000041044 0.000012770 0.000032633 17 8 0.000795546 0.000120095 -0.000315455 18 16 0.000874553 0.000052969 -0.000646451 19 8 -0.000124005 -0.000409243 -0.000134377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874553 RMS 0.000225593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 27 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.26950 # 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 -1.621311 -1.547379 0.136515 2 6 0 -0.737228 -0.569491 0.793890 3 6 0 -1.110510 0.865072 0.679605 4 6 0 -2.350805 1.183197 -0.047725 5 6 0 -3.116226 0.229195 -0.611721 6 6 0 -2.738909 -1.175773 -0.517356 7 1 0 -1.330349 -2.594564 0.217280 8 1 0 -2.616866 2.238982 -0.111296 9 1 0 -4.031384 0.466881 -1.150846 10 1 0 -3.396012 -1.902150 -0.993941 11 6 0 0.356709 -0.986612 1.455280 12 1 0 1.021831 -0.329903 1.997014 13 1 0 0.639203 -2.025599 1.544161 14 6 0 -0.360632 1.854711 1.193858 15 1 0 -0.613661 2.901398 1.100447 16 1 0 0.567585 1.695536 1.724147 17 8 0 1.794803 1.222027 -0.816446 18 16 0 2.177940 -0.134634 -0.784911 19 8 0 3.228649 -0.870954 -0.199737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473095 0.000000 3 C 2.525031 1.486732 0.000000 4 C 2.832340 2.526631 1.472598 0.000000 5 C 2.439435 2.876330 2.468756 1.346877 0.000000 6 C 1.347095 2.468537 2.872185 2.436374 1.457809 7 H 1.089853 2.187508 3.497307 3.922121 3.442414 8 H 3.922890 3.498560 2.186838 1.090647 2.130499 9 H 3.394554 3.963273 3.469959 2.134088 1.088424 10 H 2.133860 3.470080 3.960025 3.392219 2.183348 11 C 2.442573 1.344665 2.486592 3.781234 4.220422 12 H 3.453969 2.144573 2.776762 4.224346 4.923576 13 H 2.705565 2.139560 3.487826 4.665900 4.882127 14 C 3.779087 2.485670 1.343934 2.439928 3.673651 15 H 4.662203 3.486592 2.137894 2.699664 4.041660 16 H 4.222361 2.774574 2.144001 3.452394 4.601836 17 O 4.499731 3.494839 3.287313 4.216456 5.014562 18 S 4.156823 3.343639 3.736057 4.773851 5.309478 19 O 4.908434 4.099555 4.755558 5.947516 6.452712 6 7 8 9 10 6 C 0.000000 7 H 2.129953 0.000000 8 H 3.440978 5.012609 0.000000 9 H 2.184059 4.305787 2.494367 0.000000 10 H 1.089285 2.492681 4.305242 2.457768 0.000000 11 C 3.675586 2.639000 4.658408 5.306591 4.573819 12 H 4.602252 3.718722 4.927905 6.006569 5.561934 13 H 4.047679 2.442022 5.615084 5.940531 4.768665 14 C 4.215245 4.657264 2.634707 4.571447 5.302264 15 H 4.874146 5.612417 2.433094 4.761935 5.933129 16 H 4.919518 4.927247 3.715496 5.561088 6.003453 17 O 5.137456 5.039993 4.581949 5.884431 6.061069 18 S 5.032988 4.400424 5.392400 6.249115 5.851218 19 O 5.983774 4.891748 6.621900 7.443285 6.751315 11 12 13 14 15 11 C 0.000000 12 H 1.080337 0.000000 13 H 1.080369 1.796347 0.000000 14 C 2.942115 2.707176 4.022336 0.000000 15 H 4.022953 3.730948 5.103122 1.080881 0.000000 16 H 2.703826 2.093609 3.726174 1.080801 1.799569 17 O 3.479503 3.304774 4.177913 3.014550 3.506489 18 S 3.010184 3.018911 3.371652 3.783831 4.534877 19 O 3.316700 3.160458 3.328606 4.717446 5.539356 16 17 18 19 16 H 0.000000 17 O 2.860924 0.000000 18 S 3.498305 1.410078 0.000000 19 O 4.167668 2.610903 1.410172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882328 0.5979867 0.5382557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9468959668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121826841582E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-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=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013708 0.000027643 0.000011137 2 6 -0.000156981 0.000066380 0.000156778 3 6 -0.000263811 0.000046625 0.000180854 4 6 -0.000247714 -0.000050291 0.000098556 5 6 -0.000087690 -0.000079407 -0.000014927 6 6 0.000043384 -0.000048439 -0.000081812 7 1 0.000009655 0.000007786 -0.000001952 8 1 -0.000029433 -0.000009972 0.000012519 9 1 -0.000004390 -0.000012014 -0.000005053 10 1 0.000018664 -0.000001819 -0.000013636 11 6 -0.000212930 0.000137716 0.000282808 12 1 -0.000027920 0.000014004 0.000030157 13 1 -0.000012040 0.000014429 0.000025427 14 6 -0.000401366 0.000080238 0.000284689 15 1 -0.000041556 0.000002030 0.000028053 16 1 -0.000038253 0.000011657 0.000029716 17 8 0.000749600 0.000114533 -0.000280177 18 16 0.000823443 0.000055040 -0.000611581 19 8 -0.000134371 -0.000376140 -0.000131558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823443 RMS 0.000211352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 28 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.53876 # 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 -1.620976 -1.546744 0.136832 2 6 0 -0.741954 -0.567370 0.798837 3 6 0 -1.118626 0.866411 0.685093 4 6 0 -2.358259 1.181938 -0.044613 5 6 0 -3.119177 0.226590 -0.612382 6 6 0 -2.737627 -1.177393 -0.519882 7 1 0 -1.326921 -2.593160 0.216455 8 1 0 -2.627637 2.236959 -0.106664 9 1 0 -4.033794 0.462389 -1.153272 10 1 0 -3.390860 -1.904831 -1.000112 11 6 0 0.350121 -0.982472 1.464344 12 1 0 1.012628 -0.324215 2.007377 13 1 0 0.634918 -2.020797 1.553437 14 6 0 -0.372833 1.857330 1.202663 15 1 0 -0.628756 2.903409 1.110709 16 1 0 0.554501 1.699782 1.734970 17 8 0 1.812023 1.225100 -0.822826 18 16 0 2.186902 -0.133583 -0.792391 19 8 0 3.226755 -0.880721 -0.202085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473127 0.000000 3 C 2.525126 1.486791 0.000000 4 C 2.832351 2.526643 1.472657 0.000000 5 C 2.439394 2.876300 2.468809 1.346865 0.000000 6 C 1.347072 2.468574 2.872327 2.436440 1.457843 7 H 1.089860 2.187506 3.497377 3.922140 3.442404 8 H 3.922890 3.498570 2.186869 1.090635 2.130480 9 H 3.394507 3.963249 3.470018 2.134078 1.088433 10 H 2.133860 3.470119 3.960145 3.392254 2.183370 11 C 2.442522 1.344559 2.486528 3.781130 4.220267 12 H 3.453894 2.144353 2.776377 4.223984 4.923244 13 H 2.705652 2.139544 3.487823 4.665875 4.882085 14 C 3.779098 2.485658 1.343878 2.440035 3.673705 15 H 4.662274 3.486600 2.137868 2.699891 4.041855 16 H 4.222165 2.774368 2.143852 3.452427 4.601767 17 O 4.515478 3.516467 3.315295 4.242491 5.035676 18 S 4.166583 3.361306 3.756257 4.790434 5.321335 19 O 4.904992 4.104959 4.766749 5.955816 6.454869 6 7 8 9 10 6 C 0.000000 7 H 2.129949 0.000000 8 H 3.441023 5.012616 0.000000 9 H 2.184060 4.305775 2.494346 0.000000 10 H 1.089267 2.492725 4.305251 2.457754 0.000000 11 C 3.675504 2.638942 4.658309 5.306435 4.573755 12 H 4.602104 3.718737 4.927506 6.006232 5.561838 13 H 4.047720 2.442117 5.615041 5.940485 4.768747 14 C 4.215324 4.657226 2.634881 4.571534 5.302317 15 H 4.874331 5.612432 2.433450 4.762191 5.933292 16 H 4.919410 4.926966 3.715666 5.561073 6.003314 17 O 5.153936 5.050958 4.609482 5.904616 6.074363 18 S 5.041308 4.406159 5.410127 6.259591 5.855929 19 O 5.980205 4.882989 6.633471 7.444748 6.743773 11 12 13 14 15 11 C 0.000000 12 H 1.080325 0.000000 13 H 1.080355 1.796417 0.000000 14 C 2.942043 2.706697 4.022248 0.000000 15 H 4.022851 3.730377 5.103008 1.080848 0.000000 16 H 2.703608 2.093001 3.725873 1.080796 1.799588 17 O 3.498811 3.324072 4.191426 3.045639 3.537327 18 S 3.031044 3.042032 3.387202 3.807391 4.557746 19 O 3.326013 3.177070 3.331553 4.735745 5.559500 16 17 18 19 16 H 0.000000 17 O 2.889465 0.000000 18 S 3.523282 1.409780 0.000000 19 O 4.189525 2.611756 1.409954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794744 0.5948645 0.5361679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6218720671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122828939488E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=1.62D-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=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011422 0.000024995 0.000014187 2 6 -0.000147852 0.000059021 0.000149665 3 6 -0.000244750 0.000041414 0.000166893 4 6 -0.000228373 -0.000048846 0.000088467 5 6 -0.000079646 -0.000074543 -0.000014562 6 6 0.000040556 -0.000045767 -0.000073523 7 1 0.000008790 0.000007331 -0.000001305 8 1 -0.000027042 -0.000009530 0.000011138 9 1 -0.000003739 -0.000011220 -0.000004762 10 1 0.000017570 -0.000001461 -0.000012186 11 6 -0.000203966 0.000125619 0.000269592 12 1 -0.000027022 0.000012486 0.000028913 13 1 -0.000011772 0.000013244 0.000024336 14 6 -0.000369891 0.000072251 0.000258155 15 1 -0.000038062 0.000001815 0.000024978 16 1 -0.000035487 0.000010619 0.000026893 17 8 0.000706043 0.000109521 -0.000247129 18 16 0.000777337 0.000057870 -0.000579947 19 8 -0.000144117 -0.000344822 -0.000129801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777337 RMS 0.000198285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 29 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.80802 # 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 -1.620695 -1.546157 0.137275 2 6 0 -0.746742 -0.565331 0.803891 3 6 0 -1.126674 0.867671 0.690507 4 6 0 -2.365599 1.180632 -0.041612 5 6 0 -3.122059 0.223963 -0.613076 6 6 0 -2.736354 -1.179030 -0.522321 7 1 0 -1.323599 -2.591803 0.215828 8 1 0 -2.638225 2.234888 -0.102242 9 1 0 -4.036106 0.457896 -1.155754 10 1 0 -3.385735 -1.907506 -1.006148 11 6 0 0.343365 -0.978460 1.473638 12 1 0 1.003167 -0.318706 2.018126 13 1 0 0.630410 -2.016131 1.562980 14 6 0 -0.384833 1.859863 1.211178 15 1 0 -0.643520 2.905336 1.120460 16 1 0 0.541593 1.703932 1.745528 17 8 0 1.829348 1.228300 -0.828836 18 16 0 2.195906 -0.132399 -0.800028 19 8 0 3.224543 -0.890462 -0.204517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473156 0.000000 3 C 2.525210 1.486842 0.000000 4 C 2.832360 2.526650 1.472711 0.000000 5 C 2.439353 2.876267 2.468855 1.346855 0.000000 6 C 1.347050 2.468607 2.872456 2.436502 1.457873 7 H 1.089868 2.187503 3.497435 3.922156 3.442394 8 H 3.922886 3.498573 2.186897 1.090622 2.130462 9 H 3.394460 3.963221 3.470071 2.134070 1.088442 10 H 2.133860 3.470153 3.960253 3.392286 2.183390 11 C 2.442474 1.344459 2.486465 3.781025 4.220114 12 H 3.453822 2.144148 2.776019 4.223638 4.922926 13 H 2.705732 2.139529 3.487817 4.665842 4.882035 14 C 3.779099 2.485644 1.343827 2.440138 3.673755 15 H 4.662329 3.486603 2.137845 2.700106 4.042037 16 H 4.221971 2.774174 2.143716 3.452460 4.601702 17 O 4.531421 3.538242 3.343131 4.268440 5.056844 18 S 4.176564 3.379225 3.776423 4.806930 5.333169 19 O 4.901335 4.110195 4.777571 5.963695 6.456641 6 7 8 9 10 6 C 0.000000 7 H 2.129946 0.000000 8 H 3.441066 5.012620 0.000000 9 H 2.184060 4.305763 2.494326 0.000000 10 H 1.089249 2.492769 4.305259 2.457741 0.000000 11 C 3.675425 2.638888 4.658206 5.306279 4.573692 12 H 4.601960 3.718748 4.927122 6.005905 5.561743 13 H 4.047755 2.442205 5.614989 5.940429 4.768820 14 C 4.215393 4.657180 2.635050 4.571616 5.302360 15 H 4.874498 5.612433 2.433793 4.762432 5.933436 16 H 4.919303 4.926688 3.715832 5.561059 6.003175 17 O 5.170573 5.062172 4.636849 5.924859 6.087842 18 S 5.049727 4.412204 5.427686 6.270005 5.860734 19 O 5.976333 4.874099 6.644571 7.445801 6.735931 11 12 13 14 15 11 C 0.000000 12 H 1.080315 0.000000 13 H 1.080342 1.796485 0.000000 14 C 2.941978 2.706264 4.022165 0.000000 15 H 4.022754 3.729856 5.102897 1.080816 0.000000 16 H 2.703413 2.092468 3.725598 1.080791 1.799604 17 O 3.518426 3.343799 4.205303 3.076220 3.567532 18 S 3.052423 3.065832 3.403385 3.830701 4.580224 19 O 3.335436 3.193988 3.334771 4.753533 5.579028 16 17 18 19 16 H 0.000000 17 O 2.917514 0.000000 18 S 3.548058 1.409502 0.000000 19 O 4.210911 2.612565 1.409747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707639 0.5917761 0.5340919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3003902592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123765780198E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009011 0.000022324 0.000017126 2 6 -0.000139634 0.000051752 0.000143674 3 6 -0.000226934 0.000036276 0.000153750 4 6 -0.000210364 -0.000047488 0.000079316 5 6 -0.000072113 -0.000069975 -0.000014340 6 6 0.000037977 -0.000043369 -0.000066167 7 1 0.000007956 0.000006860 -0.000000697 8 1 -0.000024821 -0.000009097 0.000009898 9 1 -0.000003127 -0.000010468 -0.000004509 10 1 0.000016585 -0.000001123 -0.000010905 11 6 -0.000196959 0.000113939 0.000258811 12 1 -0.000026300 0.000011033 0.000027854 13 1 -0.000011680 0.000012065 0.000023521 14 6 -0.000339673 0.000064937 0.000232795 15 1 -0.000034721 0.000001665 0.000022070 16 1 -0.000032764 0.000009658 0.000024188 17 8 0.000665036 0.000105016 -0.000216329 18 16 0.000735809 0.000061269 -0.000551018 19 8 -0.000153285 -0.000315273 -0.000129039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735809 RMS 0.000186342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 30 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07728 # 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 -1.620481 -1.545628 0.137854 2 6 0 -0.751604 -0.563392 0.809072 3 6 0 -1.134635 0.868841 0.695834 4 6 0 -2.372810 1.179279 -0.038725 5 6 0 -3.124862 0.221317 -0.613806 6 6 0 -2.735092 -1.180686 -0.524678 7 1 0 -1.320407 -2.590505 0.215414 8 1 0 -2.648609 2.232772 -0.098027 9 1 0 -4.038311 0.453409 -1.158295 10 1 0 -3.380639 -1.910172 -1.012064 11 6 0 0.336397 -0.974604 1.483223 12 1 0 0.993404 -0.313405 2.029318 13 1 0 0.625609 -2.011634 1.572878 14 6 0 -0.396582 1.862298 1.219352 15 1 0 -0.657882 2.907176 1.129635 16 1 0 0.528929 1.707970 1.755738 17 8 0 1.846759 1.231638 -0.834448 18 16 0 2.204957 -0.131062 -0.807833 19 8 0 3.222000 -0.900165 -0.207052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473183 0.000000 3 C 2.525282 1.486885 0.000000 4 C 2.832366 2.526652 1.472761 0.000000 5 C 2.439313 2.876231 2.468897 1.346845 0.000000 6 C 1.347030 2.468636 2.872573 2.436561 1.457901 7 H 1.089875 2.187499 3.497484 3.922169 3.442384 8 H 3.922880 3.498569 2.186924 1.090610 2.130445 9 H 3.394415 3.963188 3.470118 2.134062 1.088450 10 H 2.133860 3.470184 3.960349 3.392317 2.183409 11 C 2.442429 1.344367 2.486405 3.780918 4.219961 12 H 3.453752 2.143956 2.775687 4.223305 4.922616 13 H 2.705804 2.139514 3.487808 4.665801 4.881976 14 C 3.779091 2.485627 1.343782 2.440236 3.673799 15 H 4.662370 3.486601 2.137822 2.700310 4.042205 16 H 4.221778 2.773991 2.143590 3.452492 4.601638 17 O 4.547563 3.560166 3.370771 4.294261 5.078036 18 S 4.186801 3.397433 3.796538 4.823326 5.344978 19 O 4.897469 4.115271 4.787991 5.971123 6.458005 6 7 8 9 10 6 C 0.000000 7 H 2.129944 0.000000 8 H 3.441105 5.012621 0.000000 9 H 2.184059 4.305751 2.494309 0.000000 10 H 1.089231 2.492812 4.305266 2.457728 0.000000 11 C 3.675348 2.638839 4.658098 5.306120 4.573631 12 H 4.601821 3.718757 4.926751 6.005584 5.561647 13 H 4.047781 2.442289 5.614927 5.940361 4.768882 14 C 4.215451 4.657123 2.635216 4.571692 5.302390 15 H 4.874646 5.612418 2.434126 4.762658 5.933559 16 H 4.919194 4.926411 3.715994 5.561043 6.003032 17 O 5.187352 5.073650 4.664003 5.945130 6.101492 18 S 5.058258 4.418607 5.445056 6.280353 5.865648 19 O 5.972146 4.865098 6.655165 7.446418 6.727778 11 12 13 14 15 11 C 0.000000 12 H 1.080307 0.000000 13 H 1.080330 1.796550 0.000000 14 C 2.941921 2.705881 4.022090 0.000000 15 H 4.022665 3.729386 5.102794 1.080785 0.000000 16 H 2.703246 2.092018 3.725351 1.080786 1.799617 17 O 3.538403 3.364004 4.219625 3.106188 3.596981 18 S 3.074414 3.090394 3.420333 3.853695 4.602230 19 O 3.345038 3.211273 3.338377 4.770740 5.597862 16 17 18 19 16 H 0.000000 17 O 2.944933 0.000000 18 S 3.572535 1.409242 0.000000 19 O 4.231730 2.613330 1.409551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620916 0.5887230 0.5320299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9824752325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000480 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124642860435E-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=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006553 0.000019664 0.000019885 2 6 -0.000132161 0.000044638 0.000138656 3 6 -0.000210319 0.000031268 0.000141385 4 6 -0.000193668 -0.000046213 0.000071046 5 6 -0.000065148 -0.000065728 -0.000014186 6 6 0.000035626 -0.000041251 -0.000059627 7 1 0.000007160 0.000006379 -0.000000135 8 1 -0.000022768 -0.000008677 0.000008795 9 1 -0.000002570 -0.000009760 -0.000004273 10 1 0.000015692 -0.000000813 -0.000009764 11 6 -0.000191676 0.000102777 0.000250025 12 1 -0.000025740 0.000009652 0.000026941 13 1 -0.000011740 0.000010906 0.000022938 14 6 -0.000310823 0.000058278 0.000208677 15 1 -0.000031543 0.000001574 0.000019328 16 1 -0.000030110 0.000008775 0.000021625 17 8 0.000626719 0.000100944 -0.000187821 18 16 0.000698422 0.000065056 -0.000524323 19 8 -0.000161908 -0.000287468 -0.000129171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698422 RMS 0.000175474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 31 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.34653 # 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 -1.620345 -1.545168 0.138575 2 6 0 -0.756550 -0.561570 0.814394 3 6 0 -1.142488 0.869915 0.701061 4 6 0 -2.379877 1.177876 -0.035954 5 6 0 -3.127581 0.218653 -0.614573 6 6 0 -2.733845 -1.182363 -0.526957 7 1 0 -1.317364 -2.589281 0.215220 8 1 0 -2.658769 2.230610 -0.094017 9 1 0 -4.040403 0.448936 -1.160893 10 1 0 -3.375574 -1.912825 -1.017870 11 6 0 0.329175 -0.970934 1.493151 12 1 0 0.983301 -0.308345 2.041004 13 1 0 0.620448 -2.007339 1.583209 14 6 0 -0.408027 1.864628 1.227133 15 1 0 -0.671771 2.908924 1.138168 16 1 0 0.516576 1.711881 1.765524 17 8 0 1.864234 1.235122 -0.839635 18 16 0 2.214061 -0.129550 -0.815809 19 8 0 3.219113 -0.909818 -0.209708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473207 0.000000 3 C 2.525344 1.486923 0.000000 4 C 2.832369 2.526648 1.472807 0.000000 5 C 2.439274 2.876192 2.468932 1.346837 0.000000 6 C 1.347012 2.468663 2.872679 2.436617 1.457927 7 H 1.089882 2.187495 3.497522 3.922179 3.442374 8 H 3.922872 3.498559 2.186950 1.090597 2.130430 9 H 3.394370 3.963151 3.470159 2.134054 1.088458 10 H 2.133861 3.470211 3.960433 3.392344 2.183426 11 C 2.442386 1.344280 2.486347 3.780807 4.219808 12 H 3.453686 2.143777 2.775378 4.222981 4.922313 13 H 2.705869 2.139498 3.487796 4.665751 4.881907 14 C 3.779071 2.485610 1.343741 2.440329 3.673838 15 H 4.662394 3.486595 2.137802 2.700503 4.042358 16 H 4.221583 2.773820 2.143474 3.452523 4.601572 17 O 4.563902 3.582238 3.398162 4.319914 5.099224 18 S 4.197320 3.415953 3.816575 4.839607 5.356760 19 O 4.893397 4.120190 4.797970 5.978072 6.458939 6 7 8 9 10 6 C 0.000000 7 H 2.129944 0.000000 8 H 3.441142 5.012618 0.000000 9 H 2.184058 4.305739 2.494293 0.000000 10 H 1.089213 2.492856 4.305272 2.457716 0.000000 11 C 3.675272 2.638796 4.657982 5.305958 4.573570 12 H 4.601685 3.718766 4.926387 6.005266 5.561551 13 H 4.047798 2.442369 5.614852 5.940280 4.768934 14 C 4.215496 4.657055 2.635378 4.571762 5.302407 15 H 4.874774 5.612387 2.434451 4.762867 5.933659 16 H 4.919080 4.926132 3.716152 5.561025 6.002882 17 O 5.204261 5.085405 4.690895 5.965403 6.115302 18 S 5.066914 4.425410 5.462216 6.290631 5.870682 19 O 5.967632 4.856006 6.665221 7.446579 6.719304 11 12 13 14 15 11 C 0.000000 12 H 1.080300 0.000000 13 H 1.080318 1.796613 0.000000 14 C 2.941877 2.705548 4.022024 0.000000 15 H 4.022587 3.728968 5.102700 1.080755 0.000000 16 H 2.703110 2.091659 3.725135 1.080780 1.799626 17 O 3.558789 3.384733 4.234470 3.135439 3.625554 18 S 3.097098 3.115785 3.438165 3.876300 4.623676 19 O 3.354878 3.228983 3.342479 4.787296 5.615919 16 17 18 19 16 H 0.000000 17 O 2.971588 0.000000 18 S 3.596610 1.408998 0.000000 19 O 4.251889 2.614053 1.409364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534513 0.5857069 0.5299839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6682078738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125465524966E-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 0.000004127 0.000017048 0.000022429 2 6 -0.000125316 0.000037738 0.000134461 3 6 -0.000194879 0.000026426 0.000129814 4 6 -0.000178240 -0.000045010 0.000063576 5 6 -0.000058791 -0.000061827 -0.000014027 6 6 0.000033467 -0.000039392 -0.000053778 7 1 0.000006415 0.000005900 0.000000371 8 1 -0.000020873 -0.000008265 0.000007812 9 1 -0.000002072 -0.000009102 -0.000004053 10 1 0.000014885 -0.000000530 -0.000008753 11 6 -0.000187851 0.000092230 0.000242785 12 1 -0.000025322 0.000008347 0.000026147 13 1 -0.000011915 0.000009784 0.000022530 14 6 -0.000283441 0.000052258 0.000185860 15 1 -0.000028542 0.000001522 0.000016761 16 1 -0.000027546 0.000007971 0.000019223 17 8 0.000591218 0.000097251 -0.000161658 18 16 0.000664640 0.000069051 -0.000499397 19 8 -0.000169963 -0.000261399 -0.000130102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664640 RMS 0.000165616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 32 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.61578 # 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 -1.620297 -1.544788 0.139443 2 6 0 -0.761588 -0.559879 0.819868 3 6 0 -1.150212 0.870882 0.706172 4 6 0 -2.386785 1.176422 -0.033300 5 6 0 -3.130209 0.215975 -0.615374 6 6 0 -2.732613 -1.184063 -0.529158 7 1 0 -1.314487 -2.588144 0.215251 8 1 0 -2.668684 2.228405 -0.090212 9 1 0 -4.042377 0.444486 -1.163540 10 1 0 -3.370542 -1.915463 -1.023573 11 6 0 0.321667 -0.967472 1.503461 12 1 0 0.972826 -0.303553 2.053224 13 1 0 0.614873 -2.003277 1.594037 14 6 0 -0.419118 1.866844 1.234472 15 1 0 -0.685120 2.910579 1.145998 16 1 0 0.504595 1.715655 1.774813 17 8 0 1.881756 1.238761 -0.844382 18 16 0 2.223214 -0.127849 -0.823952 19 8 0 3.215875 -0.919408 -0.212506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473229 0.000000 3 C 2.525395 1.486955 0.000000 4 C 2.832371 2.526639 1.472849 0.000000 5 C 2.439235 2.876150 2.468962 1.346829 0.000000 6 C 1.346995 2.468687 2.872774 2.436670 1.457951 7 H 1.089889 2.187491 3.497549 3.922188 3.442364 8 H 3.922861 3.498541 2.186973 1.090584 2.130416 9 H 3.394326 3.963110 3.470195 2.134048 1.088464 10 H 2.133862 3.470234 3.960506 3.392370 2.183441 11 C 2.442348 1.344199 2.486291 3.780692 4.219651 12 H 3.453622 2.143609 2.775092 4.222664 4.922014 13 H 2.705927 2.139481 3.487781 4.665690 4.881825 14 C 3.779041 2.485592 1.343703 2.440418 3.673869 15 H 4.662402 3.486587 2.137784 2.700686 4.042497 16 H 4.221385 2.773661 2.143367 3.452553 4.601504 17 O 4.580440 3.604455 3.425256 4.345363 5.120383 18 S 4.208138 3.434798 3.836502 4.855754 5.368506 19 O 4.889123 4.124956 4.807476 5.984514 6.459425 6 7 8 9 10 6 C 0.000000 7 H 2.129946 0.000000 8 H 3.441177 5.012614 0.000000 9 H 2.184055 4.305729 2.494280 0.000000 10 H 1.089195 2.492900 4.305277 2.457705 0.000000 11 C 3.675197 2.638761 4.657856 5.305790 4.573510 12 H 4.601551 3.718776 4.926025 6.004948 5.561455 13 H 4.047806 2.442448 5.614764 5.940182 4.768976 14 C 4.215528 4.656974 2.635538 4.571823 5.302407 15 H 4.874881 5.612338 2.434769 4.763061 5.933735 16 H 4.918959 4.925848 3.716306 5.561003 6.002722 17 O 5.221287 5.097449 4.717485 5.985657 6.129264 18 S 5.075698 4.432643 5.479140 6.300835 5.875842 19 O 5.962786 4.846837 6.674707 7.446267 6.710503 11 12 13 14 15 11 C 0.000000 12 H 1.080295 0.000000 13 H 1.080308 1.796676 0.000000 14 C 2.941847 2.705270 4.021972 0.000000 15 H 4.022522 3.728604 5.102617 1.080726 0.000000 16 H 2.703010 2.091399 3.724955 1.080774 1.799632 17 O 3.579624 3.406025 4.249904 3.163881 3.653141 18 S 3.120528 3.142051 3.456973 3.898439 4.644476 19 O 3.365009 3.247164 3.347175 4.803136 5.633125 16 17 18 19 16 H 0.000000 17 O 2.997362 0.000000 18 S 3.620185 1.408771 0.000000 19 O 4.271303 2.614734 1.409187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448416 0.5827302 0.5279563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3577259750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126238894141E-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 0.000001803 0.000014511 0.000024741 2 6 -0.000118958 0.000031121 0.000130941 3 6 -0.000180543 0.000021810 0.000119006 4 6 -0.000164061 -0.000043867 0.000056878 5 6 -0.000053041 -0.000058290 -0.000013846 6 6 0.000031495 -0.000037778 -0.000048542 7 1 0.000005722 0.000005429 0.000000826 8 1 -0.000019139 -0.000007864 0.000006941 9 1 -0.000001638 -0.000008497 -0.000003840 10 1 0.000014149 -0.000000280 -0.000007851 11 6 -0.000185180 0.000082402 0.000236662 12 1 -0.000025027 0.000007121 0.000025408 13 1 -0.000012184 0.000008715 0.000022243 14 6 -0.000257639 0.000046834 0.000164437 15 1 -0.000025721 0.000001501 0.000014368 16 1 -0.000025098 0.000007238 0.000016988 17 8 0.000558583 0.000093755 -0.000137867 18 16 0.000633958 0.000073150 -0.000475757 19 8 -0.000177483 -0.000237010 -0.000131734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633958 RMS 0.000156692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 33 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.88502 # 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 -1.620343 -1.544495 0.140461 2 6 0 -0.766720 -0.558333 0.825499 3 6 0 -1.157787 0.871739 0.711153 4 6 0 -2.393522 1.174918 -0.030765 5 6 0 -3.132743 0.213283 -0.616207 6 6 0 -2.731400 -1.185788 -0.531281 7 1 0 -1.311786 -2.587104 0.215510 8 1 0 -2.678338 2.226158 -0.086609 9 1 0 -4.044235 0.440064 -1.166225 10 1 0 -3.365549 -1.918086 -1.029177 11 6 0 0.313849 -0.964240 1.514179 12 1 0 0.961956 -0.299050 2.066000 13 1 0 0.608839 -1.999470 1.605408 14 6 0 -0.429811 1.868940 1.241329 15 1 0 -0.697871 2.912138 1.153075 16 1 0 0.493045 1.719280 1.783546 17 8 0 1.899307 1.242561 -0.848676 18 16 0 2.232412 -0.125944 -0.832247 19 8 0 3.212276 -0.928923 -0.215463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473250 0.000000 3 C 2.525437 1.486981 0.000000 4 C 2.832371 2.526624 1.472888 0.000000 5 C 2.439197 2.876104 2.468987 1.346822 0.000000 6 C 1.346980 2.468708 2.872858 2.436721 1.457974 7 H 1.089896 2.187486 3.497566 3.922194 3.442354 8 H 3.922848 3.498516 2.186995 1.090571 2.130404 9 H 3.394282 3.963063 3.470226 2.134041 1.088470 10 H 2.133863 3.470255 3.960566 3.392394 2.183455 11 C 2.442313 1.344124 2.486238 3.780569 4.219490 12 H 3.453563 2.143453 2.774827 4.222349 4.921715 13 H 2.705980 2.139462 3.487764 4.665616 4.881730 14 C 3.778996 2.485574 1.343669 2.440503 3.673892 15 H 4.662393 3.486576 2.137767 2.700860 4.042620 16 H 4.221180 2.773514 2.143268 3.452582 4.601432 17 O 4.597174 3.626814 3.452014 4.370576 5.141496 18 S 4.219261 3.453964 3.856281 4.871743 5.380207 19 O 4.884651 4.129570 4.816477 5.990428 6.459450 6 7 8 9 10 6 C 0.000000 7 H 2.129949 0.000000 8 H 3.441209 5.012607 0.000000 9 H 2.184052 4.305718 2.494269 0.000000 10 H 1.089177 2.492945 4.305282 2.457695 0.000000 11 C 3.675122 2.638734 4.657718 5.305613 4.573451 12 H 4.601417 3.718791 4.925661 6.004624 5.561358 13 H 4.047804 2.442526 5.614658 5.940065 4.769007 14 C 4.215545 4.656878 2.635697 4.571878 5.302389 15 H 4.874965 5.612270 2.435084 4.763240 5.933784 16 H 4.918829 4.925555 3.716460 5.560976 6.002548 17 O 5.238422 5.109789 4.743737 6.005875 6.143369 18 S 5.084611 4.440320 5.495800 6.310959 5.881132 19 O 5.957600 4.837607 6.683597 7.445470 6.701370 11 12 13 14 15 11 C 0.000000 12 H 1.080290 0.000000 13 H 1.080298 1.796737 0.000000 14 C 2.941834 2.705046 4.021933 0.000000 15 H 4.022472 3.728295 5.102547 1.080697 0.000000 16 H 2.702952 2.091246 3.724814 1.080768 1.799634 17 O 3.600935 3.427904 4.265982 3.191435 3.679650 18 S 3.144732 3.169205 3.476816 3.920039 4.664547 19 O 3.375469 3.265847 3.352540 4.818202 5.649415 16 17 18 19 16 H 0.000000 17 O 3.022156 0.000000 18 S 3.643161 1.408558 0.000000 19 O 4.289899 2.615376 1.409018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362657 0.5797960 0.5259496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0512254020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126967753631E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-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 -0.000000371 0.000012083 0.000026800 2 6 -0.000112955 0.000024869 0.000127937 3 6 -0.000167250 0.000017474 0.000108968 4 6 -0.000151071 -0.000042777 0.000050885 5 6 -0.000047885 -0.000055120 -0.000013613 6 6 0.000029692 -0.000036392 -0.000043817 7 1 0.000005087 0.000004971 0.000001229 8 1 -0.000017555 -0.000007476 0.000006169 9 1 -0.000001265 -0.000007944 -0.000003638 10 1 0.000013477 -0.000000065 -0.000007043 11 6 -0.000183340 0.000073370 0.000231197 12 1 -0.000024821 0.000005982 0.000024693 13 1 -0.000012506 0.000007723 0.000022022 14 6 -0.000233507 0.000041956 0.000144450 15 1 -0.000023089 0.000001487 0.000012153 16 1 -0.000022779 0.000006575 0.000014924 17 8 0.000528794 0.000090376 -0.000116428 18 16 0.000605754 0.000077181 -0.000452958 19 8 -0.000184410 -0.000214273 -0.000133930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605754 RMS 0.000148602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 34 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.15426 # 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 -1.620486 -1.544296 0.141627 2 6 0 -0.771946 -0.556939 0.831284 3 6 0 -1.165196 0.872480 0.715990 4 6 0 -2.400080 1.173362 -0.028349 5 6 0 -3.135181 0.210579 -0.617067 6 6 0 -2.730207 -1.187540 -0.533325 7 1 0 -1.309270 -2.586170 0.215994 8 1 0 -2.687718 2.223871 -0.083204 9 1 0 -4.045978 0.435672 -1.168936 10 1 0 -3.360600 -1.920693 -1.034682 11 6 0 0.305707 -0.961251 1.525313 12 1 0 0.950680 -0.294850 2.079334 13 1 0 0.602320 -1.995936 1.617344 14 6 0 -0.440067 1.870913 1.247669 15 1 0 -0.709974 2.913601 1.159361 16 1 0 0.481970 1.722749 1.791674 17 8 0 1.916880 1.246525 -0.852517 18 16 0 2.241641 -0.123828 -0.840672 19 8 0 3.208312 -0.938351 -0.218597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473268 0.000000 3 C 2.525468 1.487003 0.000000 4 C 2.832370 2.526604 1.472924 0.000000 5 C 2.439160 2.876054 2.469007 1.346816 0.000000 6 C 1.346966 2.468725 2.872930 2.436768 1.457996 7 H 1.089903 2.187482 3.497573 3.922199 3.442346 8 H 3.922832 3.498482 2.187016 1.090557 2.130394 9 H 3.394239 3.963010 3.470252 2.134036 1.088475 10 H 2.133864 3.470271 3.960614 3.392415 2.183468 11 C 2.442283 1.344053 2.486188 3.780439 4.219323 12 H 3.453508 2.143306 2.774581 4.222033 4.921412 13 H 2.706027 2.139441 3.487745 4.665528 4.881619 14 C 3.778938 2.485556 1.343638 2.440584 3.673907 15 H 4.662366 3.486564 2.137751 2.701026 4.042728 16 H 4.220966 2.773379 2.143177 3.452610 4.601355 17 O 4.614104 3.649309 3.478407 4.395537 5.162552 18 S 4.230681 3.473431 3.875869 4.887549 5.391849 19 O 4.879982 4.134027 4.824950 5.995797 6.459004 6 7 8 9 10 6 C 0.000000 7 H 2.129955 0.000000 8 H 3.441240 5.012597 0.000000 9 H 2.184049 4.305709 2.494261 0.000000 10 H 1.089159 2.492991 4.305286 2.457686 0.000000 11 C 3.675047 2.638718 4.657566 5.305425 4.573392 12 H 4.601284 3.718812 4.925289 6.004291 5.561259 13 H 4.047791 2.442608 5.614533 5.939928 4.769029 14 C 4.215545 4.656765 2.635856 4.571924 5.302350 15 H 4.875026 5.612181 2.435399 4.763404 5.933805 16 H 4.918687 4.925250 3.716613 5.560943 6.002358 17 O 5.255661 5.122433 4.769630 6.026050 6.157617 18 S 5.093645 4.448442 5.512171 6.320993 5.886549 19 O 5.952072 4.828326 6.691873 7.444180 6.691906 11 12 13 14 15 11 C 0.000000 12 H 1.080287 0.000000 13 H 1.080288 1.796799 0.000000 14 C 2.941839 2.704880 4.021910 0.000000 15 H 4.022438 3.728040 5.102492 1.080669 0.000000 16 H 2.702937 2.091206 3.724714 1.080762 1.799633 17 O 3.622738 3.450381 4.282737 3.218049 3.705017 18 S 3.169701 3.197228 3.497714 3.941030 4.683817 19 O 3.386276 3.285040 3.358625 4.832450 5.664739 16 17 18 19 16 H 0.000000 17 O 3.045899 0.000000 18 S 3.665451 1.408360 0.000000 19 O 4.307620 2.615977 1.408858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277316 0.5769074 0.5239661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7489439605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127656426586E-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=5.22D-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 -0.000002343 0.000009785 0.000028607 2 6 -0.000107184 0.000019053 0.000125260 3 6 -0.000154920 0.000013472 0.000099681 4 6 -0.000139197 -0.000041731 0.000045527 5 6 -0.000043297 -0.000052294 -0.000013310 6 6 0.000028044 -0.000035213 -0.000039515 7 1 0.000004511 0.000004533 0.000001579 8 1 -0.000016114 -0.000007104 0.000005486 9 1 -0.000000952 -0.000007446 -0.000003439 10 1 0.000012857 0.000000115 -0.000006313 11 6 -0.000181971 0.000065200 0.000225955 12 1 -0.000024665 0.000004936 0.000023959 13 1 -0.000012850 0.000006824 0.000021814 14 6 -0.000211107 0.000037570 0.000125919 15 1 -0.000020655 0.000001460 0.000010123 16 1 -0.000020606 0.000005975 0.000013028 17 8 0.000501759 0.000087004 -0.000097271 18 16 0.000579377 0.000081001 -0.000430530 19 8 -0.000190688 -0.000193139 -0.000136562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579377 RMS 0.000141223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 35 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.42350 # 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 -1.620726 -1.544196 0.142940 2 6 0 -0.777261 -0.555703 0.837215 3 6 0 -1.172426 0.873105 0.720671 4 6 0 -2.406452 1.171754 -0.026051 5 6 0 -3.137525 0.207860 -0.617946 6 6 0 -2.729038 -1.189322 -0.535287 7 1 0 -1.306939 -2.585349 0.216700 8 1 0 -2.696820 2.221545 -0.079994 9 1 0 -4.047613 0.431309 -1.171658 10 1 0 -3.355699 -1.923287 -1.040083 11 6 0 0.297243 -0.958508 1.536852 12 1 0 0.939005 -0.290955 2.093207 13 1 0 0.595306 -1.992683 1.629841 14 6 0 -0.449862 1.872763 1.253470 15 1 0 -0.721401 2.914971 1.164835 16 1 0 0.471403 1.726061 1.799162 17 8 0 1.934474 1.250655 -0.855909 18 16 0 2.250883 -0.121497 -0.849197 19 8 0 3.203980 -0.947687 -0.221926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473285 0.000000 3 C 2.525489 1.487021 0.000000 4 C 2.832368 2.526579 1.472958 0.000000 5 C 2.439124 2.875999 2.469020 1.346811 0.000000 6 C 1.346953 2.468738 2.872991 2.436814 1.458016 7 H 1.089909 2.187478 3.497569 3.922203 3.442338 8 H 3.922816 3.498440 2.187037 1.090543 2.130385 9 H 3.394196 3.962950 3.470273 2.134030 1.088479 10 H 2.133866 3.470285 3.960650 3.392434 2.183480 11 C 2.442259 1.343988 2.486139 3.780298 4.219147 12 H 3.453459 2.143169 2.774352 4.221712 4.921104 13 H 2.706070 2.139417 3.487723 4.665425 4.881492 14 C 3.778863 2.485539 1.343610 2.440662 3.673912 15 H 4.662320 3.486550 2.137737 2.701187 4.042823 16 H 4.220741 2.773256 2.143093 3.452638 4.601272 17 O 4.631236 3.671935 3.504423 4.420240 5.183553 18 S 4.242378 3.493162 3.895224 4.903146 5.403415 19 O 4.875115 4.138323 4.832878 6.000612 6.458081 6 7 8 9 10 6 C 0.000000 7 H 2.129962 0.000000 8 H 3.441270 5.012586 0.000000 9 H 2.184045 4.305700 2.494257 0.000000 10 H 1.089141 2.493039 4.305290 2.457678 0.000000 11 C 3.674971 2.638714 4.657396 5.305224 4.573333 12 H 4.601150 3.718842 4.924904 6.003946 5.561159 13 H 4.047769 2.442695 5.614387 5.939767 4.769041 14 C 4.215526 4.656633 2.636019 4.571963 5.302289 15 H 4.875063 5.612070 2.435717 4.763556 5.933795 16 H 4.918529 4.924930 3.716768 5.560905 6.002146 17 O 5.273009 5.135385 4.795159 6.046188 6.172014 18 S 5.102784 4.456995 5.528226 6.330927 5.892083 19 O 5.946200 4.818997 6.699524 7.442394 6.682108 11 12 13 14 15 11 C 0.000000 12 H 1.080285 0.000000 13 H 1.080280 1.796862 0.000000 14 C 2.941864 2.704771 4.021903 0.000000 15 H 4.022421 3.727839 5.102451 1.080642 0.000000 16 H 2.702970 2.091283 3.724657 1.080755 1.799628 17 O 3.645029 3.473443 4.300182 3.243695 3.729212 18 S 3.195392 3.226063 3.519646 3.961352 4.702227 19 O 3.397431 3.304732 3.365448 4.845854 5.679071 16 17 18 19 16 H 0.000000 17 O 3.068549 0.000000 18 S 3.686981 1.408177 0.000000 19 O 4.324431 2.616542 1.408706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192518 0.5740678 0.5220078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4511406428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128308653140E-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 -0.000004072 0.000007642 0.000030145 2 6 -0.000101542 0.000013751 0.000122726 3 6 -0.000143456 0.000009856 0.000091103 4 6 -0.000128366 -0.000040721 0.000040736 5 6 -0.000039235 -0.000049800 -0.000012926 6 6 0.000026526 -0.000034219 -0.000035547 7 1 0.000003993 0.000004121 0.000001885 8 1 -0.000014805 -0.000006751 0.000004882 9 1 -0.000000697 -0.000007001 -0.000003241 10 1 0.000012278 0.000000260 -0.000005644 11 6 -0.000180689 0.000057932 0.000220520 12 1 -0.000024516 0.000003989 0.000023171 13 1 -0.000013175 0.000006033 0.000021571 14 6 -0.000190471 0.000033618 0.000108844 15 1 -0.000018419 0.000001406 0.000008273 16 1 -0.000018588 0.000005435 0.000011296 17 8 0.000477343 0.000083501 -0.000080261 18 16 0.000554160 0.000084466 -0.000408025 19 8 -0.000196269 -0.000173519 -0.000139509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554160 RMS 0.000134420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 36 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69273 # 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 -1.621061 -1.544198 0.144397 2 6 0 -0.782657 -0.554623 0.843279 3 6 0 -1.179469 0.873617 0.725188 4 6 0 -2.412639 1.170094 -0.023870 5 6 0 -3.139778 0.205124 -0.618838 6 6 0 -2.727893 -1.191139 -0.537164 7 1 0 -1.304789 -2.584642 0.217624 8 1 0 -2.705644 2.219180 -0.076973 9 1 0 -4.049149 0.426971 -1.174378 10 1 0 -3.350850 -1.925875 -1.045370 11 6 0 0.288472 -0.956008 1.548767 12 1 0 0.926949 -0.287358 2.107574 13 1 0 0.587810 -1.989705 1.642876 14 6 0 -0.459184 1.874491 1.258722 15 1 0 -0.732140 2.916251 1.169494 16 1 0 0.461362 1.729217 1.805994 17 8 0 1.952100 1.254951 -0.858866 18 16 0 2.260118 -0.118951 -0.857783 19 8 0 3.199278 -0.956929 -0.225470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473301 0.000000 3 C 2.525500 1.487036 0.000000 4 C 2.832365 2.526547 1.472989 0.000000 5 C 2.439089 2.875938 2.469029 1.346806 0.000000 6 C 1.346942 2.468748 2.873041 2.436858 1.458036 7 H 1.089915 2.187474 3.497554 3.922206 3.442332 8 H 3.922797 3.498389 2.187056 1.090529 2.130379 9 H 3.394154 3.962882 3.470289 2.134025 1.088483 10 H 2.133868 3.470294 3.960673 3.392452 2.183492 11 C 2.442241 1.343927 2.486093 3.780145 4.218961 12 H 3.453414 2.143041 2.774139 4.221382 4.920786 13 H 2.706110 2.139391 3.487698 4.665305 4.881346 14 C 3.778771 2.485523 1.343584 2.440738 3.673909 15 H 4.662254 3.486536 2.137724 2.701343 4.042903 16 H 4.220502 2.773145 2.143016 3.452666 4.601183 17 O 4.648575 3.694693 3.530066 4.444701 5.204515 18 S 4.254320 3.513103 3.914300 4.918506 5.414886 19 O 4.870047 4.142449 4.840255 6.004871 6.456682 6 7 8 9 10 6 C 0.000000 7 H 2.129972 0.000000 8 H 3.441300 5.012573 0.000000 9 H 2.184042 4.305693 2.494256 0.000000 10 H 1.089122 2.493090 4.305295 2.457672 0.000000 11 C 3.674894 2.638725 4.657207 5.305007 4.573276 12 H 4.601014 3.718882 4.924501 6.003584 5.561058 13 H 4.047736 2.442790 5.614217 5.939582 4.769045 14 C 4.215487 4.656479 2.636186 4.571995 5.302203 15 H 4.875075 5.611934 2.436043 4.763695 5.933755 16 H 4.918355 4.924591 3.716928 5.560860 6.001911 17 O 5.290480 5.148653 4.820340 6.066307 6.186575 18 S 5.112008 4.465948 5.543944 6.340750 5.897721 19 O 5.939980 4.809616 6.706551 7.440114 6.671977 11 12 13 14 15 11 C 0.000000 12 H 1.080283 0.000000 13 H 1.080273 1.796926 0.000000 14 C 2.941910 2.704719 4.021912 0.000000 15 H 4.022422 3.727691 5.102427 1.080616 0.000000 16 H 2.703052 2.091482 3.724645 1.080747 1.799619 17 O 3.667791 3.497059 4.318309 3.268379 3.752240 18 S 3.221728 3.255617 3.542545 3.980955 4.719736 19 O 3.408916 3.324891 3.372997 4.858405 5.692406 16 17 18 19 16 H 0.000000 17 O 3.090099 0.000000 18 S 3.707689 1.408007 0.000000 19 O 4.340324 2.617070 1.408563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108423 0.5712803 0.5200761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1580742568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128927504701E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.000005537 0.000005667 0.000031401 2 6 -0.000095937 0.000009027 0.000120139 3 6 -0.000132764 0.000006666 0.000083165 4 6 -0.000118484 -0.000039734 0.000036434 5 6 -0.000035666 -0.000047618 -0.000012435 6 6 0.000025119 -0.000033384 -0.000031827 7 1 0.000003533 0.000003737 0.000002146 8 1 -0.000013617 -0.000006419 0.000004343 9 1 -0.000000492 -0.000006607 -0.000003041 10 1 0.000011729 0.000000366 -0.000005022 11 6 -0.000179112 0.000051585 0.000214526 12 1 -0.000024333 0.000003148 0.000022301 13 1 -0.000013446 0.000005360 0.000021248 14 6 -0.000171595 0.000030059 0.000093202 15 1 -0.000016382 0.000001314 0.000006604 16 1 -0.000016732 0.000004949 0.000009718 17 8 0.000455339 0.000079765 -0.000065212 18 16 0.000529474 0.000087437 -0.000385038 19 8 -0.000201095 -0.000155316 -0.000142654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529474 RMS 0.000128050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 37 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96196 # 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 -1.621483 -1.544302 0.145991 2 6 0 -0.788120 -0.553694 0.849454 3 6 0 -1.186320 0.874019 0.729532 4 6 0 -2.418645 1.168382 -0.021804 5 6 0 -3.141947 0.202365 -0.619735 6 6 0 -2.726774 -1.192995 -0.538948 7 1 0 -1.302807 -2.584051 0.218759 8 1 0 -2.714201 2.216776 -0.074136 9 1 0 -4.050598 0.422648 -1.177078 10 1 0 -3.346058 -1.928466 -1.050531 11 6 0 0.279420 -0.953734 1.561010 12 1 0 0.914547 -0.284037 2.122372 13 1 0 0.579864 -1.986987 1.656398 14 6 0 -0.468032 1.876103 1.263423 15 1 0 -0.742200 2.917446 1.173350 16 1 0 0.451850 1.732228 1.812164 17 8 0 1.969785 1.259412 -0.861403 18 16 0 2.269316 -0.116196 -0.866386 19 8 0 3.194204 -0.966081 -0.229247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473315 0.000000 3 C 2.525503 1.487047 0.000000 4 C 2.832362 2.526509 1.473017 0.000000 5 C 2.439055 2.875872 2.469031 1.346802 0.000000 6 C 1.346931 2.468753 2.873079 2.436900 1.458055 7 H 1.089921 2.187471 3.497529 3.922208 3.442327 8 H 3.922778 3.498329 2.187075 1.090514 2.130375 9 H 3.394112 3.962806 3.470300 2.134021 1.088486 10 H 2.133870 3.470300 3.960683 3.392468 2.183503 11 C 2.442229 1.343870 2.486047 3.779978 4.218763 12 H 3.453376 2.142922 2.773940 4.221041 4.920456 13 H 2.706147 2.139362 3.487670 4.665166 4.881180 14 C 3.778661 2.485507 1.343559 2.440814 3.673895 15 H 4.662167 3.486522 2.137712 2.701497 4.042970 16 H 4.220248 2.773044 2.142945 3.452695 4.601085 17 O 4.666140 3.717583 3.555362 4.468952 5.225472 18 S 4.266464 3.533189 3.933053 4.933603 5.426241 19 O 4.864770 4.146392 4.847083 6.008580 6.454809 6 7 8 9 10 6 C 0.000000 7 H 2.129985 0.000000 8 H 3.441329 5.012560 0.000000 9 H 2.184038 4.305688 2.494260 0.000000 10 H 1.089104 2.493143 4.305301 2.457667 0.000000 11 C 3.674816 2.638752 4.656995 5.304772 4.573219 12 H 4.600875 3.718934 4.924076 6.003203 5.560954 13 H 4.047694 2.442897 5.614021 5.939369 4.769041 14 C 4.215427 4.656302 2.636361 4.572019 5.302090 15 H 4.875061 5.611773 2.436380 4.763825 5.933682 16 H 4.918160 4.924228 3.717094 5.560809 6.001650 17 O 5.308101 5.162249 4.845209 6.086446 6.201332 18 S 5.121291 4.475256 5.559304 6.350449 5.903444 19 O 5.933412 4.800172 6.712964 7.437345 6.661510 11 12 13 14 15 11 C 0.000000 12 H 1.080282 0.000000 13 H 1.080267 1.796993 0.000000 14 C 2.941976 2.704723 4.021938 0.000000 15 H 4.022440 3.727593 5.102417 1.080591 0.000000 16 H 2.703184 2.091803 3.724676 1.080740 1.799606 17 O 3.690993 3.521175 4.337085 3.292134 3.774143 18 S 3.248601 3.285764 3.566307 3.999803 4.736321 19 O 3.420692 3.345464 3.381224 4.870118 5.704764 16 17 18 19 16 H 0.000000 17 O 3.110570 0.000000 18 S 3.727531 1.407850 0.000000 19 O 4.355311 2.617564 1.408427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025223 0.5685481 0.5181717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8699857962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129515352975E-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=6.64D-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 -0.000006708 0.000003871 0.000032374 2 6 -0.000090309 0.000004925 0.000117302 3 6 -0.000122758 0.000003930 0.000075802 4 6 -0.000109461 -0.000038761 0.000032550 5 6 -0.000032545 -0.000045721 -0.000011829 6 6 0.000023786 -0.000032681 -0.000028282 7 1 0.000003129 0.000003386 0.000002364 8 1 -0.000012537 -0.000006110 0.000003856 9 1 -0.000000333 -0.000006263 -0.000002836 10 1 0.000011196 0.000000435 -0.000004432 11 6 -0.000176893 0.000046148 0.000207688 12 1 -0.000024072 0.000002415 0.000021327 13 1 -0.000013628 0.000004810 0.000020815 14 6 -0.000154437 0.000026856 0.000078940 15 1 -0.000014542 0.000001181 0.000005113 16 1 -0.000015040 0.000004513 0.000008283 17 8 0.000435519 0.000075648 -0.000051900 18 16 0.000504770 0.000089810 -0.000361235 19 8 -0.000205137 -0.000138392 -0.000145900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504770 RMS 0.000121982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 38 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23119 # 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 -1.621983 -1.544506 0.147717 2 6 0 -0.793635 -0.552905 0.855716 3 6 0 -1.192983 0.874319 0.733698 4 6 0 -2.424481 1.166615 -0.019850 5 6 0 -3.144041 0.199574 -0.620626 6 6 0 -2.725681 -1.194898 -0.540633 7 1 0 -1.300979 -2.583572 0.220098 8 1 0 -2.722505 2.214329 -0.071480 9 1 0 -4.051976 0.418324 -1.179743 10 1 0 -3.341326 -1.931072 -1.055546 11 6 0 0.270127 -0.951666 1.573522 12 1 0 0.901847 -0.280962 2.137519 13 1 0 0.571516 -1.984505 1.670342 14 6 0 -0.476420 1.877610 1.267583 15 1 0 -0.751608 2.918565 1.176428 16 1 0 0.442854 1.735105 1.817681 17 8 0 1.987566 1.264037 -0.863535 18 16 0 2.278449 -0.113241 -0.874960 19 8 0 3.188755 -0.975155 -0.233278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473328 0.000000 3 C 2.525496 1.487056 0.000000 4 C 2.832359 2.526465 1.473044 0.000000 5 C 2.439022 2.875799 2.469028 1.346799 0.000000 6 C 1.346922 2.468754 2.873106 2.436941 1.458074 7 H 1.089927 2.187468 3.497493 3.922210 3.442325 8 H 3.922759 3.498259 2.187093 1.090499 2.130373 9 H 3.394071 3.962722 3.470307 2.134018 1.088489 10 H 2.133873 3.470302 3.960680 3.392482 2.183514 11 C 2.442225 1.343817 2.486004 3.779796 4.218552 12 H 3.453343 2.142809 2.773752 4.220685 4.920111 13 H 2.706184 2.139330 3.487640 4.665009 4.880995 14 C 3.778531 2.485491 1.343536 2.440889 3.673873 15 H 4.662060 3.486507 2.137701 2.701650 4.043025 16 H 4.219975 2.772954 2.142881 3.452725 4.600980 17 O 4.683951 3.740613 3.580353 4.493045 5.246474 18 S 4.278757 3.553343 3.951442 4.948413 5.437458 19 O 4.859272 4.150136 4.853372 6.011751 6.452468 6 7 8 9 10 6 C 0.000000 7 H 2.130000 0.000000 8 H 3.441358 5.012545 0.000000 9 H 2.184035 4.305685 2.494268 0.000000 10 H 1.089085 2.493199 4.305308 2.457664 0.000000 11 C 3.674735 2.638797 4.656759 5.304518 4.573164 12 H 4.600732 3.719000 4.923625 6.002799 5.560850 13 H 4.047641 2.443016 5.613798 5.939129 4.769031 14 C 4.215344 4.656100 2.636545 4.572037 5.301950 15 H 4.875022 5.611585 2.436731 4.763945 5.933576 16 H 4.917945 4.923840 3.717269 5.560752 6.001359 17 O 5.325911 5.176185 4.869824 6.106660 6.216325 18 S 5.130602 4.484863 5.574290 6.360011 5.909230 19 O 5.926492 4.790644 6.718779 7.434095 6.650705 11 12 13 14 15 11 C 0.000000 12 H 1.080281 0.000000 13 H 1.080263 1.797062 0.000000 14 C 2.942063 2.704782 4.021980 0.000000 15 H 4.022476 3.727544 5.102422 1.080567 0.000000 16 H 2.703365 2.092247 3.724750 1.080732 1.799590 17 O 3.714591 3.545721 4.356462 3.315021 3.794995 18 S 3.275878 3.316353 3.590796 4.017870 4.751977 19 O 3.432706 3.366383 3.390059 4.881021 5.716187 16 17 18 19 16 H 0.000000 17 O 3.130010 0.000000 18 S 3.746479 1.407706 0.000000 19 O 4.369429 2.618026 1.408300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943131 0.5658737 0.5162946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5870918032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130073906352E-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 -0.000007576 0.000002261 0.000033055 2 6 -0.000084617 0.000001484 0.000114052 3 6 -0.000113359 0.000001656 0.000068928 4 6 -0.000101206 -0.000037796 0.000029010 5 6 -0.000029833 -0.000044078 -0.000011097 6 6 0.000022499 -0.000032087 -0.000024857 7 1 0.000002776 0.000003068 0.000002546 8 1 -0.000011555 -0.000005824 0.000003415 9 1 -0.000000217 -0.000005965 -0.000002622 10 1 0.000010669 0.000000467 -0.000003863 11 6 -0.000173736 0.000041587 0.000199815 12 1 -0.000023698 0.000001795 0.000020242 13 1 -0.000013691 0.000004376 0.000020247 14 6 -0.000138925 0.000023987 0.000065993 15 1 -0.000012892 0.000001012 0.000003793 16 1 -0.000013508 0.000004126 0.000006982 17 8 0.000417626 0.000071007 -0.000040072 18 16 0.000479624 0.000091521 -0.000336404 19 8 -0.000208381 -0.000122596 -0.000149164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479624 RMS 0.000116104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 39 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.50041 # 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 -1.622549 -1.544809 0.149568 2 6 0 -0.799182 -0.552243 0.862036 3 6 0 -1.199461 0.874525 0.737678 4 6 0 -2.430159 1.164791 -0.018007 5 6 0 -3.146073 0.196742 -0.621502 6 6 0 -2.724617 -1.196857 -0.542207 7 1 0 -1.299283 -2.583201 0.221635 8 1 0 -2.730581 2.211836 -0.069002 9 1 0 -4.053303 0.413981 -1.182356 10 1 0 -3.336661 -1.933711 -1.060392 11 6 0 0.260641 -0.949771 1.586233 12 1 0 0.888906 -0.278094 2.152922 13 1 0 0.562830 -1.982225 1.684628 14 6 0 -0.484372 1.879023 1.271215 15 1 0 -0.760408 2.919615 1.178764 16 1 0 0.434354 1.737868 1.822560 17 8 0 2.005496 1.268826 -0.865275 18 16 0 2.287483 -0.110094 -0.883456 19 8 0 3.182928 -0.984168 -0.237588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473340 0.000000 3 C 2.525481 1.487063 0.000000 4 C 2.832357 2.526414 1.473069 0.000000 5 C 2.438991 2.875720 2.469020 1.346795 0.000000 6 C 1.346914 2.468750 2.873122 2.436981 1.458092 7 H 1.089933 2.187466 3.497447 3.922213 3.442325 8 H 3.922739 3.498180 2.187112 1.090484 2.130374 9 H 3.394030 3.962629 3.470308 2.134015 1.088492 10 H 2.133876 3.470300 3.960665 3.392496 2.183525 11 C 2.442228 1.343768 2.485960 3.779598 4.218327 12 H 3.453317 2.142704 2.773575 4.220313 4.919751 13 H 2.706219 2.139295 3.487608 4.664833 4.880789 14 C 3.778381 2.485475 1.343514 2.440965 3.673840 15 H 4.661932 3.486491 2.137690 2.701803 4.043068 16 H 4.219683 2.772873 2.142821 3.452758 4.600866 17 O 4.702038 3.763790 3.605092 4.517049 5.267586 18 S 4.291142 3.573477 3.969425 4.962911 5.448514 19 O 4.853536 4.153664 4.859138 6.014399 6.449666 6 7 8 9 10 6 C 0.000000 7 H 2.130019 0.000000 8 H 3.441387 5.012530 0.000000 9 H 2.184032 4.305684 2.494280 0.000000 10 H 1.089067 2.493258 4.305316 2.457663 0.000000 11 C 3.674652 2.638860 4.656497 5.304244 4.573110 12 H 4.600586 3.719080 4.923147 6.002371 5.560743 13 H 4.047580 2.443151 5.613548 5.938862 4.769016 14 C 4.215239 4.655872 2.636740 4.572048 5.301781 15 H 4.874957 5.611370 2.437099 4.764058 5.933437 16 H 4.917706 4.923424 3.717454 5.560689 6.001038 17 O 5.343963 5.190478 4.894256 6.127018 6.231610 18 S 5.139908 4.494706 5.588887 6.369424 5.915056 19 O 5.919215 4.781005 6.724020 7.430372 6.639554 11 12 13 14 15 11 C 0.000000 12 H 1.080279 0.000000 13 H 1.080260 1.797134 0.000000 14 C 2.942169 2.704894 4.022037 0.000000 15 H 4.022527 3.727541 5.102441 1.080544 0.000000 16 H 2.703596 2.092811 3.724866 1.080724 1.799571 17 O 3.738527 3.570609 4.376372 3.337121 3.814895 18 S 3.303409 3.347213 3.615849 4.035143 4.766710 19 O 3.444890 3.387568 3.399404 4.891160 5.726733 16 17 18 19 16 H 0.000000 17 O 3.148483 0.000000 18 S 3.764515 1.407575 0.000000 19 O 4.382733 2.618458 1.408180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862378 0.5632598 0.5144442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3095914169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000438 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130604307614E-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=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-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 -0.000008137 0.000000834 0.000033436 2 6 -0.000078848 -0.000001292 0.000110276 3 6 -0.000104500 -0.000000158 0.000062463 4 6 -0.000093636 -0.000036822 0.000025752 5 6 -0.000027493 -0.000042657 -0.000010234 6 6 0.000021228 -0.000031583 -0.000021499 7 1 0.000002475 0.000002786 0.000002688 8 1 -0.000010656 -0.000005563 0.000003007 9 1 -0.000000139 -0.000005710 -0.000002397 10 1 0.000010138 0.000000463 -0.000003309 11 6 -0.000169431 0.000037848 0.000190814 12 1 -0.000023184 0.000001287 0.000019048 13 1 -0.000013617 0.000004052 0.000019536 14 6 -0.000124969 0.000021437 0.000054292 15 1 -0.000011426 0.000000814 0.000002637 16 1 -0.000012130 0.000003784 0.000005801 17 8 0.000401396 0.000065683 -0.000029470 18 16 0.000453757 0.000092567 -0.000310473 19 8 -0.000210827 -0.000107771 -0.000152368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453757 RMS 0.000110336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 40 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 10.76963 # 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 -1.623166 -1.545205 0.151539 2 6 0 -0.804739 -0.551689 0.868384 3 6 0 -1.205764 0.874649 0.741468 4 6 0 -2.435698 1.162907 -0.016273 5 6 0 -3.148057 0.193854 -0.622352 6 6 0 -2.723582 -1.198883 -0.543661 7 1 0 -1.297696 -2.582932 0.223365 8 1 0 -2.738452 2.209291 -0.066702 9 1 0 -4.054599 0.409593 -1.184898 10 1 0 -3.332066 -1.936403 -1.065041 11 6 0 0.251018 -0.948015 1.599065 12 1 0 0.875789 -0.275384 2.168476 13 1 0 0.553879 -1.980107 1.699167 14 6 0 -0.491919 1.880358 1.274337 15 1 0 -0.768652 2.920609 1.180396 16 1 0 0.426318 1.740541 1.826821 17 8 0 2.023635 1.273778 -0.866627 18 16 0 2.296383 -0.106768 -0.891824 19 8 0 3.176714 -0.993144 -0.242202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473351 0.000000 3 C 2.525457 1.487067 0.000000 4 C 2.832356 2.526358 1.473092 0.000000 5 C 2.438960 2.875633 2.469005 1.346793 0.000000 6 C 1.346906 2.468742 2.873127 2.437020 1.458111 7 H 1.089939 2.187465 3.497391 3.922217 3.442327 8 H 3.922720 3.498091 2.187131 1.090469 2.130377 9 H 3.393990 3.962527 3.470306 2.134012 1.088494 10 H 2.133880 3.470295 3.960637 3.392509 2.183536 11 C 2.442239 1.343723 2.485918 3.779384 4.218088 12 H 3.453297 2.142606 2.773407 4.219923 4.919374 13 H 2.706255 2.139257 3.487573 4.664637 4.880562 14 C 3.778211 2.485459 1.343493 2.441042 3.673798 15 H 4.661785 3.486475 2.137680 2.701957 4.043100 16 H 4.219370 2.772801 2.142767 3.452794 4.600744 17 O 4.720434 3.787123 3.629642 4.541040 5.288885 18 S 4.303554 3.593501 3.986961 4.977072 5.459387 19 O 4.847541 4.156953 4.864399 6.016541 6.446411 6 7 8 9 10 6 C 0.000000 7 H 2.130040 0.000000 8 H 3.441418 5.012516 0.000000 9 H 2.184030 4.305685 2.494297 0.000000 10 H 1.089049 2.493322 4.305326 2.457665 0.000000 11 C 3.674568 2.638942 4.656209 5.303949 4.573058 12 H 4.600435 3.719176 4.922638 6.001919 5.560635 13 H 4.047510 2.443301 5.613269 5.938566 4.768997 14 C 4.215110 4.655617 2.636948 4.572054 5.301584 15 H 4.874867 5.611128 2.437487 4.764165 5.933266 16 H 4.917445 4.922978 3.717650 5.560620 6.000686 17 O 5.362316 5.205145 4.918591 6.147604 6.247253 18 S 5.149172 4.504713 5.603081 6.378674 5.920896 19 O 5.911573 4.771218 6.728713 7.426186 6.628048 11 12 13 14 15 11 C 0.000000 12 H 1.080278 0.000000 13 H 1.080259 1.797208 0.000000 14 C 2.942294 2.705056 4.022109 0.000000 15 H 4.022593 3.727580 5.102472 1.080522 0.000000 16 H 2.703874 2.093491 3.725022 1.080716 1.799549 17 O 3.762735 3.595734 4.396732 3.358524 3.833956 18 S 3.331027 3.378158 3.641285 4.051611 4.780538 19 O 3.457166 3.408930 3.409146 4.900589 5.736476 16 17 18 19 16 H 0.000000 17 O 3.166062 0.000000 18 S 3.781629 1.407456 0.000000 19 O 4.395289 2.618862 1.408068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783206 0.5607090 0.5126197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0376837679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131107279437E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008385 -0.000000408 0.000033527 2 6 -0.000073017 -0.000003412 0.000105901 3 6 -0.000096138 -0.000001533 0.000056334 4 6 -0.000086667 -0.000035831 0.000022736 5 6 -0.000025496 -0.000041438 -0.000009244 6 6 0.000019947 -0.000031137 -0.000018198 7 1 0.000002219 0.000002540 0.000002794 8 1 -0.000009835 -0.000005322 0.000002629 9 1 -0.000000095 -0.000005493 -0.000002160 10 1 0.000009595 0.000000421 -0.000002768 11 6 -0.000163864 0.000034861 0.000180708 12 1 -0.000022515 0.000000886 0.000017754 13 1 -0.000013393 0.000003827 0.000018684 14 6 -0.000112459 0.000019203 0.000043750 15 1 -0.000010132 0.000000600 0.000001633 16 1 -0.000010899 0.000003486 0.000004735 17 8 0.000386567 0.000059502 -0.000019838 18 16 0.000427062 0.000093004 -0.000283526 19 8 -0.000212497 -0.000093755 -0.000155451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427062 RMS 0.000104638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 41 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 11.03884 # 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 -1.623820 -1.545692 0.153623 2 6 0 -0.810283 -0.551226 0.874725 3 6 0 -1.211900 0.874701 0.745061 4 6 0 -2.441113 1.160959 -0.014648 5 6 0 -3.150008 0.190896 -0.623164 6 6 0 -2.722579 -1.200985 -0.544978 7 1 0 -1.296190 -2.582757 0.225280 8 1 0 -2.746149 2.206687 -0.064581 9 1 0 -4.055888 0.405135 -1.187352 10 1 0 -3.327550 -1.939169 -1.069463 11 6 0 0.241319 -0.946358 1.611935 12 1 0 0.862571 -0.272782 2.184071 13 1 0 0.544748 -1.978106 1.713863 14 6 0 -0.499095 1.881630 1.276967 15 1 0 -0.776400 2.921556 1.181366 16 1 0 0.418712 1.743150 1.830483 17 8 0 2.042049 1.278891 -0.867590 18 16 0 2.305109 -0.103274 -0.900018 19 8 0 3.170106 -1.002108 -0.247148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473361 0.000000 3 C 2.525427 1.487070 0.000000 4 C 2.832356 2.526296 1.473114 0.000000 5 C 2.438932 2.875540 2.468985 1.346790 0.000000 6 C 1.346900 2.468728 2.873121 2.437058 1.458130 7 H 1.089945 2.187465 3.497327 3.922222 3.442332 8 H 3.922701 3.497993 2.187149 1.090453 2.130383 9 H 3.393950 3.962416 3.470299 2.134011 1.088497 10 H 2.133884 3.470286 3.960598 3.392521 2.183548 11 C 2.442257 1.343680 2.485876 3.779154 4.217833 12 H 3.453282 2.142513 2.773248 4.219516 4.918980 13 H 2.706292 2.139217 3.487535 4.664424 4.880316 14 C 3.778021 2.485443 1.343473 2.441121 3.673747 15 H 4.661618 3.486458 2.137671 2.702114 4.043123 16 H 4.219037 2.772736 2.142718 3.452834 4.600613 17 O 4.739171 3.810616 3.654066 4.565103 5.310455 18 S 4.315925 3.613315 4.004007 4.990871 5.470053 19 O 4.841263 4.159975 4.869176 6.018197 6.442708 6 7 8 9 10 6 C 0.000000 7 H 2.130065 0.000000 8 H 3.441449 5.012502 0.000000 9 H 2.184028 4.305689 2.494318 0.000000 10 H 1.089031 2.493389 4.305339 2.457668 0.000000 11 C 3.674480 2.639043 4.655896 5.303634 4.573007 12 H 4.600280 3.719287 4.922100 6.001442 5.560526 13 H 4.047432 2.443468 5.612963 5.938243 4.768974 14 C 4.214959 4.655336 2.637169 4.572054 5.301358 15 H 4.874754 5.610859 2.437894 4.764267 5.933063 16 H 4.917160 4.922503 3.717860 5.560545 6.000303 17 O 5.381036 5.220204 4.942921 6.168512 6.263327 18 S 5.158359 4.514807 5.616857 6.387748 5.926725 19 O 5.903557 4.761243 6.732887 7.421543 6.616178 11 12 13 14 15 11 C 0.000000 12 H 1.080277 0.000000 13 H 1.080260 1.797286 0.000000 14 C 2.942437 2.705267 4.022195 0.000000 15 H 4.022674 3.727659 5.102516 1.080501 0.000000 16 H 2.704197 2.094282 3.725215 1.080707 1.799525 17 O 3.787137 3.620980 4.417447 3.379325 3.852302 18 S 3.358560 3.408996 3.666911 4.067268 4.793480 19 O 3.469451 3.430373 3.419158 4.909370 5.745494 16 17 18 19 16 H 0.000000 17 O 3.182822 0.000000 18 S 3.797816 1.407349 0.000000 19 O 4.407171 2.619240 1.407964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705872 0.5582241 0.5108200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7715955321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131583292281E-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=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008339 -0.000001476 0.000033328 2 6 -0.000067150 -0.000004900 0.000100914 3 6 -0.000088236 -0.000002492 0.000050501 4 6 -0.000080243 -0.000034817 0.000019924 5 6 -0.000023805 -0.000040390 -0.000008139 6 6 0.000018646 -0.000030731 -0.000014950 7 1 0.000002007 0.000002328 0.000002865 8 1 -0.000009080 -0.000005104 0.000002275 9 1 -0.000000083 -0.000005311 -0.000001911 10 1 0.000009036 0.000000344 -0.000002240 11 6 -0.000157023 0.000032544 0.000169616 12 1 -0.000021687 0.000000591 0.000016385 13 1 -0.000013014 0.000003683 0.000017698 14 6 -0.000101276 0.000017277 0.000034278 15 1 -0.000009000 0.000000380 0.000000772 16 1 -0.000009805 0.000003232 0.000003771 17 8 0.000372886 0.000052254 -0.000010948 18 16 0.000399605 0.000092981 -0.000255773 19 8 -0.000213438 -0.000080393 -0.000158366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399605 RMS 0.000099005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 42 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 11.30806 # 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 -1.624491 -1.546263 0.155812 2 6 0 -0.815787 -0.550832 0.881024 3 6 0 -1.217879 0.874696 0.748446 4 6 0 -2.446425 1.158942 -0.013135 5 6 0 -3.151942 0.187851 -0.623927 6 6 0 -2.721610 -1.203178 -0.546146 7 1 0 -1.294736 -2.582667 0.227374 8 1 0 -2.753699 2.204018 -0.062643 9 1 0 -4.057197 0.400576 -1.189694 10 1 0 -3.323119 -1.942034 -1.073622 11 6 0 0.231613 -0.944758 1.624760 12 1 0 0.849331 -0.270234 2.199596 13 1 0 0.535528 -1.976174 1.728617 14 6 0 -0.505938 1.882860 1.279119 15 1 0 -0.783718 2.922471 1.181712 16 1 0 0.411501 1.745725 1.833565 17 8 0 2.060806 1.284160 -0.868147 18 16 0 2.313623 -0.099624 -0.907989 19 8 0 3.163092 -1.011088 -0.252456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473369 0.000000 3 C 2.525389 1.487073 0.000000 4 C 2.832358 2.526228 1.473135 0.000000 5 C 2.438904 2.875439 2.468960 1.346788 0.000000 6 C 1.346894 2.468710 2.873106 2.437097 1.458149 7 H 1.089951 2.187465 3.497254 3.922228 3.442340 8 H 3.922683 3.497887 2.187169 1.090437 2.130391 9 H 3.393910 3.962296 3.470288 2.134010 1.088499 10 H 2.133888 3.470273 3.960547 3.392532 2.183561 11 C 2.442282 1.343641 2.485834 3.778908 4.217564 12 H 3.453274 2.142426 2.773096 4.219091 4.918568 13 H 2.706330 2.139174 3.487496 4.664192 4.880052 14 C 3.777812 2.485426 1.343454 2.441202 3.673687 15 H 4.661432 3.486441 2.137662 2.702274 4.043138 16 H 4.218685 2.772678 2.142674 3.452876 4.600474 17 O 4.758277 3.834264 3.678424 4.589319 5.332380 18 S 4.328184 3.632818 4.020520 5.004279 5.480487 19 O 4.834672 4.162703 4.873489 6.019384 6.438564 6 7 8 9 10 6 C 0.000000 7 H 2.130092 0.000000 8 H 3.441481 5.012489 0.000000 9 H 2.184027 4.305695 2.494345 0.000000 10 H 1.089014 2.493459 4.305353 2.457674 0.000000 11 C 3.674390 2.639162 4.655558 5.303298 4.572958 12 H 4.600120 3.719413 4.921532 6.000941 5.560415 13 H 4.047347 2.443651 5.612631 5.937895 4.768948 14 C 4.214786 4.655029 2.637404 4.572050 5.301104 15 H 4.874618 5.610565 2.438323 4.764366 5.932832 16 H 4.916852 4.921999 3.718081 5.560466 5.999890 17 O 5.400189 5.235664 4.967337 6.189836 6.279904 18 S 5.167430 4.524910 5.630198 6.396632 5.932518 19 O 5.895157 4.751035 6.736569 7.416454 6.603931 11 12 13 14 15 11 C 0.000000 12 H 1.080275 0.000000 13 H 1.080263 1.797366 0.000000 14 C 2.942596 2.705521 4.022292 0.000000 15 H 4.022767 3.727774 5.102571 1.080482 0.000000 16 H 2.704562 2.095176 3.725443 1.080699 1.799498 17 O 3.811641 3.646212 4.438404 3.399612 3.870051 18 S 3.385829 3.439526 3.692526 4.082108 4.805562 19 O 3.481653 3.451799 3.429305 4.917564 5.753871 16 17 18 19 16 H 0.000000 17 O 3.198828 0.000000 18 S 3.813070 1.407253 0.000000 19 O 4.418456 2.619594 1.407867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630648 0.5558085 0.5090441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5116105584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000417 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132032731291E-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 -0.000008016 -0.000002378 0.000032852 2 6 -0.000061293 -0.000005792 0.000095360 3 6 -0.000080776 -0.000003068 0.000044919 4 6 -0.000074317 -0.000033778 0.000017301 5 6 -0.000022391 -0.000039487 -0.000006936 6 6 0.000017318 -0.000030344 -0.000011774 7 1 0.000001836 0.000002149 0.000002900 8 1 -0.000008382 -0.000004905 0.000001942 9 1 -0.000000098 -0.000005161 -0.000001653 10 1 0.000008461 0.000000236 -0.000001727 11 6 -0.000148981 0.000030808 0.000157736 12 1 -0.000020705 0.000000394 0.000014961 13 1 -0.000012495 0.000003607 0.000016609 14 6 -0.000091308 0.000015655 0.000025790 15 1 -0.000008019 0.000000164 0.000000041 16 1 -0.000008834 0.000003019 0.000002895 17 8 0.000360108 0.000043760 -0.000002594 18 16 0.000371612 0.000092660 -0.000227544 19 8 -0.000213719 -0.000067539 -0.000161079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371612 RMS 0.000093472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 43 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 11.57726 # 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 -1.625162 -1.546913 0.158098 2 6 0 -0.821222 -0.550485 0.887243 3 6 0 -1.223707 0.874645 0.751612 4 6 0 -2.451651 1.156851 -0.011734 5 6 0 -3.153877 0.184702 -0.624628 6 6 0 -2.720678 -1.205474 -0.547147 7 1 0 -1.293302 -2.582654 0.229640 8 1 0 -2.761134 2.201276 -0.060892 9 1 0 -4.058551 0.395887 -1.191903 10 1 0 -3.318782 -1.945022 -1.077481 11 6 0 0.221971 -0.943172 1.637453 12 1 0 0.836153 -0.267683 2.214935 13 1 0 0.526315 -1.974261 1.743327 14 6 0 -0.512482 1.884066 1.280804 15 1 0 -0.790669 2.923367 1.181468 16 1 0 0.404649 1.748299 1.836079 17 8 0 2.079966 1.289576 -0.868272 18 16 0 2.321883 -0.095829 -0.915693 19 8 0 3.155661 -1.020109 -0.258157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473377 0.000000 3 C 2.525346 1.487074 0.000000 4 C 2.832362 2.526155 1.473154 0.000000 5 C 2.438878 2.875332 2.468930 1.346787 0.000000 6 C 1.346888 2.468688 2.873081 2.437135 1.458169 7 H 1.089958 2.187467 3.497173 3.922236 3.442350 8 H 3.922666 3.497772 2.187188 1.090421 2.130402 9 H 3.393871 3.962167 3.470274 2.134009 1.088501 10 H 2.133893 3.470257 3.960486 3.392544 2.183574 11 C 2.442313 1.343604 2.485792 3.778647 4.217282 12 H 3.453271 2.142344 2.772950 4.218650 4.918141 13 H 2.706368 2.139129 3.487455 4.663945 4.879769 14 C 3.777585 2.485408 1.343434 2.441285 3.673619 15 H 4.661231 3.486424 2.137653 2.702438 4.043145 16 H 4.218314 2.772627 2.142635 3.452923 4.600329 17 O 4.777769 3.858050 3.702762 4.613764 5.354738 18 S 4.340258 3.651904 4.036452 5.017268 5.490662 19 O 4.827739 4.165103 4.877356 6.020119 6.433984 6 7 8 9 10 6 C 0.000000 7 H 2.130123 0.000000 8 H 3.441515 5.012477 0.000000 9 H 2.184027 4.305705 2.494375 0.000000 10 H 1.088997 2.493533 4.305370 2.457683 0.000000 11 C 3.674298 2.639298 4.655196 5.302944 4.572910 12 H 4.599956 3.719553 4.920937 6.000417 5.560302 13 H 4.047254 2.443849 5.612275 5.937523 4.768919 14 C 4.214593 4.654699 2.637652 4.572042 5.300825 15 H 4.874462 5.610249 2.438772 4.764462 5.932573 16 H 4.916524 4.921467 3.718316 5.560383 5.999450 17 O 5.419831 5.251525 4.991924 6.211667 6.297053 18 S 5.176346 4.534937 5.643088 6.405312 5.938249 19 O 5.886360 4.740545 6.739785 7.410924 6.591296 11 12 13 14 15 11 C 0.000000 12 H 1.080273 0.000000 13 H 1.080268 1.797449 0.000000 14 C 2.942771 2.705817 4.022402 0.000000 15 H 4.022871 3.727923 5.102636 1.080464 0.000000 16 H 2.704966 2.096166 3.725702 1.080691 1.799469 17 O 3.836140 3.671280 4.459475 3.419464 3.887319 18 S 3.412650 3.469548 3.717925 4.096122 4.816805 19 O 3.493680 3.473104 3.439449 4.925233 5.761688 16 17 18 19 16 H 0.000000 17 O 3.214129 0.000000 18 S 3.827381 1.407168 0.000000 19 O 4.429218 2.619926 1.407776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557822 0.5534663 0.5072919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2580972100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132456040768E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007437 -0.000003121 0.000032120 2 6 -0.000055514 -0.000006141 0.000089299 3 6 -0.000073750 -0.000003300 0.000039588 4 6 -0.000068848 -0.000032708 0.000014860 5 6 -0.000021228 -0.000038704 -0.000005650 6 6 0.000015979 -0.000029955 -0.000008699 7 1 0.000001701 0.000002002 0.000002904 8 1 -0.000007742 -0.000004727 0.000001631 9 1 -0.000000135 -0.000005038 -0.000001386 10 1 0.000007870 0.000000099 -0.000001240 11 6 -0.000139884 0.000029568 0.000145323 12 1 -0.000019591 0.000000284 0.000013521 13 1 -0.000011846 0.000003584 0.000015441 14 6 -0.000082443 0.000014322 0.000018190 15 1 -0.000007170 -0.000000037 -0.000000579 16 1 -0.000007979 0.000002845 0.000002104 17 8 0.000347992 0.000033833 0.000005377 18 16 0.000343397 0.000092322 -0.000199265 19 8 -0.000213374 -0.000055129 -0.000163538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347992 RMS 0.000088094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 44 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 11.84645 # 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 -1.625810 -1.547636 0.160473 2 6 0 -0.826555 -0.550163 0.893343 3 6 0 -1.229391 0.874564 0.754547 4 6 0 -2.456809 1.154683 -0.010447 5 6 0 -3.155831 0.181433 -0.625251 6 6 0 -2.719783 -1.207885 -0.547967 7 1 0 -1.291855 -2.582707 0.232066 8 1 0 -2.768481 2.198452 -0.059335 9 1 0 -4.059980 0.391037 -1.193953 10 1 0 -3.314549 -1.948158 -1.081004 11 6 0 0.212467 -0.941556 1.649929 12 1 0 0.823124 -0.265073 2.229976 13 1 0 0.517208 -1.972317 1.757895 14 6 0 -0.518761 1.885273 1.282031 15 1 0 -0.797314 2.924261 1.180662 16 1 0 0.398129 1.750907 1.838030 17 8 0 2.099579 1.295125 -0.867923 18 16 0 2.329850 -0.091902 -0.923090 19 8 0 3.147801 -1.029199 -0.264281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473384 0.000000 3 C 2.525297 1.487074 0.000000 4 C 2.832367 2.526077 1.473172 0.000000 5 C 2.438853 2.875219 2.468895 1.346785 0.000000 6 C 1.346883 2.468661 2.873048 2.437173 1.458189 7 H 1.089965 2.187470 3.497086 3.922246 3.442364 8 H 3.922651 3.497651 2.187208 1.090405 2.130415 9 H 3.393833 3.962032 3.470256 2.134009 1.088504 10 H 2.133898 3.470237 3.960415 3.392555 2.183589 11 C 2.442351 1.343569 2.485751 3.778373 4.216986 12 H 3.453273 2.142267 2.772812 4.218195 4.917700 13 H 2.706407 2.139082 3.487413 4.663683 4.879471 14 C 3.777342 2.485390 1.343416 2.441370 3.673544 15 H 4.661015 3.486407 2.137644 2.702604 4.043146 16 H 4.217928 2.772581 2.142600 3.452973 4.600177 17 O 4.797647 3.881934 3.727107 4.638498 5.377596 18 S 4.352070 3.670466 4.051755 5.029810 5.500555 19 O 4.820431 4.167142 4.880793 6.020417 6.428974 6 7 8 9 10 6 C 0.000000 7 H 2.130156 0.000000 8 H 3.441550 5.012467 0.000000 9 H 2.184028 4.305717 2.494409 0.000000 10 H 1.088980 2.493611 4.305389 2.457694 0.000000 11 C 3.674203 2.639450 4.654813 5.302572 4.572864 12 H 4.599789 3.719705 4.920318 5.999873 5.560189 13 H 4.047155 2.444062 5.611898 5.937128 4.768888 14 C 4.214382 4.654346 2.637912 4.572030 5.300524 15 H 4.874287 5.609911 2.439240 4.764557 5.932291 16 H 4.916178 4.920912 3.718563 5.560296 5.998984 17 O 5.440008 5.267768 5.016755 6.234087 6.314830 18 S 5.185068 4.544803 5.655508 6.413775 5.943892 19 O 5.877155 4.729724 6.742561 7.404962 6.578259 11 12 13 14 15 11 C 0.000000 12 H 1.080271 0.000000 13 H 1.080275 1.797534 0.000000 14 C 2.942958 2.706149 4.022521 0.000000 15 H 4.022985 3.728101 5.102710 1.080447 0.000000 16 H 2.705403 2.097241 3.725990 1.080683 1.799438 17 O 3.860507 3.696017 4.480513 3.438936 3.904200 18 S 3.438844 3.498862 3.742901 4.109301 4.827232 19 O 3.505434 3.494185 3.449448 4.932434 5.769024 16 17 18 19 16 H 0.000000 17 O 3.228754 0.000000 18 S 3.840739 1.407094 0.000000 19 O 4.439527 2.620235 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487698 0.5512026 0.5055638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0115345547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853831232E-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=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-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 -0.000006625 -0.000003709 0.000031162 2 6 -0.000049879 -0.000006019 0.000082870 3 6 -0.000067152 -0.000003230 0.000034502 4 6 -0.000063819 -0.000031617 0.000012611 5 6 -0.000020276 -0.000038021 -0.000004315 6 6 0.000014648 -0.000029545 -0.000005772 7 1 0.000001600 0.000001890 0.000002877 8 1 -0.000007156 -0.000004566 0.000001347 9 1 -0.000000192 -0.000004939 -0.000001112 10 1 0.000007271 -0.000000060 -0.000000785 11 6 -0.000129960 0.000028748 0.000132662 12 1 -0.000018362 0.000000248 0.000012083 13 1 -0.000011086 0.000003605 0.000014220 14 6 -0.000074571 0.000013270 0.000011384 15 1 -0.000006445 -0.000000216 -0.000001100 16 1 -0.000007226 0.000002707 0.000001387 17 8 0.000336323 0.000022336 0.000013093 18 16 0.000315430 0.000092137 -0.000171352 19 8 -0.000212523 -0.000043019 -0.000165759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336323 RMS 0.000082956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 45 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.11564 # 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 -1.626414 -1.548424 0.162924 2 6 0 -0.831753 -0.549842 0.899285 3 6 0 -1.234934 0.874467 0.757234 4 6 0 -2.461915 1.152433 -0.009278 5 6 0 -3.157819 0.178027 -0.625782 6 6 0 -2.718928 -1.210422 -0.548589 7 1 0 -1.290357 -2.582813 0.234640 8 1 0 -2.775769 2.195541 -0.057973 9 1 0 -4.061511 0.385997 -1.195815 10 1 0 -3.310427 -1.951465 -1.084153 11 6 0 0.203177 -0.939864 1.662102 12 1 0 0.810334 -0.262348 2.244607 13 1 0 0.508310 -1.970292 1.772220 14 6 0 -0.524804 1.886501 1.282798 15 1 0 -0.803712 2.925170 1.179317 16 1 0 0.391914 1.753586 1.839415 17 8 0 2.119681 1.300782 -0.867046 18 16 0 2.337483 -0.087855 -0.930140 19 8 0 3.139500 -1.038378 -0.270858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473390 0.000000 3 C 2.525245 1.487075 0.000000 4 C 2.832374 2.525996 1.473189 0.000000 5 C 2.438829 2.875100 2.468855 1.346784 0.000000 6 C 1.346878 2.468630 2.873008 2.437211 1.458209 7 H 1.089972 2.187473 3.496993 3.922258 3.442380 8 H 3.922637 3.497523 2.187228 1.090389 2.130430 9 H 3.393795 3.961889 3.470236 2.134010 1.088507 10 H 2.133903 3.470215 3.960337 3.392567 2.183604 11 C 2.442393 1.343536 2.485710 3.778087 4.216680 12 H 3.453279 2.142194 2.772680 4.217727 4.917246 13 H 2.706447 2.139033 3.487371 4.663409 4.879158 14 C 3.777085 2.485371 1.343397 2.441458 3.673463 15 H 4.660787 3.486389 2.137636 2.702774 4.043142 16 H 4.217528 2.772542 2.142569 3.453026 4.600020 17 O 4.817888 3.905855 3.751463 4.663561 5.400999 18 S 4.363545 3.688399 4.066382 5.041877 5.510142 19 O 4.812718 4.168783 4.883813 6.020294 6.423538 6 7 8 9 10 6 C 0.000000 7 H 2.130193 0.000000 8 H 3.441586 5.012458 0.000000 9 H 2.184029 4.305732 2.494447 0.000000 10 H 1.088965 2.493692 4.305410 2.457707 0.000000 11 C 3.674106 2.639616 4.654411 5.302184 4.572818 12 H 4.599617 3.719869 4.919678 5.999310 5.560075 13 H 4.047051 2.444286 5.611501 5.936715 4.768854 14 C 4.214154 4.653974 2.638184 4.572016 5.300202 15 H 4.874098 5.609555 2.439724 4.764651 5.931988 16 H 4.915816 4.920335 3.718820 5.560208 5.998498 17 O 5.460742 5.284353 5.041887 6.257160 6.333271 18 S 5.193557 4.554421 5.667444 6.422012 5.949424 19 O 5.867531 4.718521 6.744921 7.398578 6.564810 11 12 13 14 15 11 C 0.000000 12 H 1.080268 0.000000 13 H 1.080284 1.797621 0.000000 14 C 2.943157 2.706515 4.022650 0.000000 15 H 4.023108 3.728305 5.102791 1.080430 0.000000 16 H 2.705871 2.098392 3.726303 1.080676 1.799405 17 O 3.884595 3.720236 4.501352 3.458063 3.920773 18 S 3.464232 3.527272 3.767253 4.121634 4.836862 19 O 3.516821 3.514940 3.459161 4.939220 5.775954 16 17 18 19 16 H 0.000000 17 O 3.242706 0.000000 18 S 3.853126 1.407029 0.000000 19 O 4.449443 2.620524 1.407615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5420597 0.5490231 0.5038610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7725208100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000391 -0.000030 0.000307 Rot= 1.000000 0.000081 0.000048 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133226942842E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.04D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.84D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.90D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=9.30D-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 -0.000005601 -0.000004143 0.000030000 2 6 -0.000044461 -0.000005480 0.000076175 3 6 -0.000060994 -0.000002889 0.000029679 4 6 -0.000059219 -0.000030517 0.000010563 5 6 -0.000019508 -0.000037417 -0.000002942 6 6 0.000013342 -0.000029098 -0.000003028 7 1 0.000001527 0.000001811 0.000002821 8 1 -0.000006620 -0.000004426 0.000001089 9 1 -0.000000260 -0.000004860 -0.000000838 10 1 0.000006674 -0.000000235 -0.000000368 11 6 -0.000119427 0.000028262 0.000120043 12 1 -0.000017052 0.000000278 0.000010686 13 1 -0.000010244 0.000003656 0.000012983 14 6 -0.000067597 0.000012475 0.000005283 15 1 -0.000005828 -0.000000368 -0.000001536 16 1 -0.000006567 0.000002602 0.000000731 17 8 0.000324879 0.000009230 0.000020628 18 16 0.000288196 0.000092285 -0.000144229 19 8 -0.000211239 -0.000031167 -0.000167739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324879 RMS 0.000078142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 46 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 12.38481 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 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 -1.612132 -1.553249 0.144254 2 6 0 -0.632302 -0.603968 0.661564 3 6 0 -0.931639 0.813446 0.528631 4 6 0 -2.175068 1.198040 -0.124751 5 6 0 -3.057663 0.272095 -0.573800 6 6 0 -2.766530 -1.137311 -0.432127 7 1 0 -1.384198 -2.612411 0.256075 8 1 0 -2.372540 2.265484 -0.229268 9 1 0 -3.994752 0.555256 -1.047673 10 1 0 -3.505059 -1.847699 -0.804277 11 6 0 0.594656 -1.039097 1.109870 12 1 0 1.197610 -0.470439 1.811033 13 1 0 0.849716 -2.091212 1.130389 14 6 0 0.011582 1.761381 0.853933 15 1 0 -0.093626 2.799137 0.558048 16 1 0 0.818298 1.591744 1.559040 17 8 0 1.399414 1.190617 -0.523145 18 16 0 1.930175 -0.169350 -0.579456 19 8 0 3.206326 -0.647502 -0.148515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459045 0.000000 3 C 2.492401 1.454764 0.000000 4 C 2.821144 2.499131 1.456344 0.000000 5 C 2.436605 2.859369 2.455279 1.355725 0.000000 6 C 1.355675 2.456734 2.845230 2.428614 1.446117 7 H 1.089165 2.182570 3.466351 3.910248 3.436503 8 H 3.911581 3.472142 2.181518 1.090576 2.135812 9 H 3.397553 3.946057 3.454571 2.139207 1.087599 10 H 2.137659 3.456630 3.934568 3.392219 2.178717 11 C 2.463063 1.376859 2.469682 3.768347 4.230059 12 H 3.441697 2.165107 2.797609 4.231553 4.934180 13 H 2.706023 2.151294 3.460112 4.641538 4.874125 14 C 3.758572 2.458957 1.376251 2.461019 3.698196 15 H 4.628212 3.447029 2.155481 2.713324 4.056172 16 H 4.218956 2.780441 2.174803 3.456934 4.616660 17 O 4.128393 2.958367 2.585014 3.596622 4.551020 18 S 3.871288 2.880157 3.222378 4.350808 5.007338 19 O 4.911581 3.923415 4.440231 5.689112 6.345399 6 7 8 9 10 6 C 0.000000 7 H 2.135505 0.000000 8 H 3.431529 5.000623 0.000000 9 H 2.179957 4.306839 2.495243 0.000000 10 H 1.090217 2.491421 4.304823 2.464393 0.000000 11 C 3.699320 2.668360 4.638728 5.315978 4.596244 12 H 4.603356 3.697523 4.939036 6.015387 5.554438 13 H 4.053223 2.454882 5.586806 5.934359 4.771404 14 C 4.215954 4.629869 2.666736 4.595819 5.304892 15 H 4.860090 5.571500 2.469434 4.778298 5.923418 16 H 4.925797 4.921750 3.719330 5.570881 6.008864 17 O 4.773114 4.776892 3.933108 5.456724 5.776179 18 S 4.797675 4.201396 4.956249 5.987407 5.692905 19 O 5.999613 5.009738 6.294105 7.355994 6.849320 11 12 13 14 15 11 C 0.000000 12 H 1.085613 0.000000 13 H 1.082785 1.791985 0.000000 14 C 2.871960 2.702540 3.952387 0.000000 15 H 3.938309 3.731941 5.013280 1.084230 0.000000 16 H 2.678263 2.111866 3.707950 1.084778 1.814218 17 O 2.878541 2.871971 3.715742 2.036711 2.446524 18 S 2.322475 2.518281 2.790074 3.076251 3.768500 19 O 2.925355 2.811783 3.045244 4.124804 4.823716 16 17 18 19 16 H 0.000000 17 O 2.198657 0.000000 18 S 2.985110 1.460954 0.000000 19 O 3.692241 2.604604 1.429301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0251681 0.6935199 0.5933728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6684150112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.021478 -0.003718 -0.018273 Rot= 0.999996 -0.000470 -0.001351 0.002360 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392292823375E-02 A.U. after 18 cycles NFock= 17 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=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.41D-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=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-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 0.000262740 0.000148891 0.000253916 2 6 -0.000435374 0.000330585 -0.000519872 3 6 -0.000228958 -0.000733566 -0.000481319 4 6 0.000476051 -0.000003124 0.000209517 5 6 -0.000012404 -0.000247649 0.000086221 6 6 -0.000155658 0.000276978 0.000023833 7 1 0.000003261 0.000009057 0.000010780 8 1 0.000024250 -0.000005876 0.000008560 9 1 0.000006849 0.000011919 0.000016827 10 1 0.000004467 0.000003251 0.000010560 11 6 0.001681950 0.000537728 -0.001636722 12 1 -0.000116975 -0.000118400 0.000041707 13 1 0.000046988 0.000019493 -0.000086325 14 6 0.002598831 -0.000557927 -0.001921145 15 1 0.000151028 -0.000075605 -0.000176559 16 1 -0.000187147 0.000058152 0.000046319 17 8 -0.002280110 0.001024231 0.002082818 18 16 -0.001707211 -0.001057877 0.001845445 19 8 -0.000132577 0.000379740 0.000185441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598831 RMS 0.000804633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 47 Step number 1 out of a maximum of 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 0.26932 # 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 -1.611069 -1.552137 0.145692 2 6 0 -0.633399 -0.602288 0.658394 3 6 0 -0.931284 0.809692 0.525456 4 6 0 -2.172368 1.197570 -0.123608 5 6 0 -3.057494 0.271130 -0.572994 6 6 0 -2.767111 -1.135881 -0.431689 7 1 0 -1.383766 -2.611347 0.257260 8 1 0 -2.370180 2.264862 -0.228184 9 1 0 -3.994293 0.556500 -1.045953 10 1 0 -3.504625 -1.847629 -0.803420 11 6 0 0.605536 -1.034653 1.096319 12 1 0 1.193307 -0.474567 1.817452 13 1 0 0.855502 -2.088170 1.119527 14 6 0 0.028925 1.755794 0.838292 15 1 0 -0.075838 2.792352 0.536248 16 1 0 0.814752 1.591234 1.568704 17 8 0 1.386566 1.195084 -0.510751 18 16 0 1.924720 -0.171656 -0.573936 19 8 0 3.205723 -0.645360 -0.147414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456337 0.000000 3 C 2.486879 1.449171 0.000000 4 C 2.819303 2.493881 1.453280 0.000000 5 C 2.435767 2.855768 2.453041 1.357825 0.000000 6 C 1.357598 2.454736 2.841063 2.427679 1.443596 7 H 1.089054 2.181806 3.461239 3.908299 3.435019 8 H 3.909669 3.467417 2.180806 1.090494 2.136881 9 H 3.397959 3.942487 3.451877 2.140352 1.087529 10 H 2.138617 3.454232 3.930566 3.392683 2.177651 11 C 2.466743 1.383357 2.467653 3.766669 4.231957 12 H 3.438090 2.167160 2.798654 4.229837 4.933518 13 H 2.705487 2.153443 3.455884 4.637831 4.872624 14 C 3.756552 2.455929 1.383827 2.466284 3.704314 15 H 4.624290 3.442292 2.159363 2.715544 4.059218 16 H 4.217861 2.781608 2.178948 3.455687 4.617773 17 O 4.118732 2.945794 2.568011 3.579929 4.539519 18 S 3.863340 2.871943 3.213793 4.343237 5.001851 19 O 4.910157 3.923014 4.436751 5.685140 6.344206 6 7 8 9 10 6 C 0.000000 7 H 2.136655 0.000000 8 H 3.429871 4.998607 0.000000 9 H 2.178864 4.306793 2.494993 0.000000 10 H 1.090274 2.491254 4.304700 2.465448 0.000000 11 C 3.704025 2.673445 4.636377 5.317850 4.600365 12 H 4.602269 3.693417 4.938374 6.014431 5.552012 13 H 4.054190 2.455919 5.583031 5.933304 4.771404 14 C 4.218110 4.626577 2.674365 4.601627 5.307151 15 H 4.859102 5.566729 2.475199 4.780867 5.922898 16 H 4.926304 4.920879 3.718383 5.570819 6.009140 17 O 4.763683 4.770062 3.916300 5.444986 5.767799 18 S 4.791998 4.193931 4.949983 5.982285 5.686769 19 O 5.999680 5.009219 6.290199 7.354731 6.848691 11 12 13 14 15 11 C 0.000000 12 H 1.085911 0.000000 13 H 1.083015 1.790231 0.000000 14 C 2.861058 2.699824 3.941876 0.000000 15 H 3.927330 3.731618 5.002710 1.084739 0.000000 16 H 2.676229 2.114879 3.706945 1.085405 1.817085 17 O 2.857342 2.871517 3.703996 1.994367 2.405431 18 S 2.296684 2.519019 2.772015 3.050162 3.744340 19 O 2.908503 2.817745 3.034860 4.102340 4.801447 16 17 18 19 16 H 0.000000 17 O 2.192724 0.000000 18 S 2.988430 1.470231 0.000000 19 O 3.696506 2.613155 1.430833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383000 0.6959191 0.5946297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9853989296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000204 -0.000077 -0.000123 Rot= 1.000000 0.000031 -0.000005 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463898311676E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-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=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=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 0.000507530 0.000378897 0.000571240 2 6 -0.000798952 0.000660221 -0.001163362 3 6 -0.000317396 -0.001520903 -0.001131209 4 6 0.000994882 -0.000080578 0.000504058 5 6 -0.000019078 -0.000510925 0.000217490 6 6 -0.000318576 0.000581935 0.000060308 7 1 0.000011861 0.000025695 0.000025822 8 1 0.000059514 -0.000016357 0.000025024 9 1 0.000012690 0.000030950 0.000038561 10 1 0.000015892 0.000003367 0.000015850 11 6 0.003868387 0.001432024 -0.004097630 12 1 -0.000218611 -0.000198204 0.000138405 13 1 0.000133851 0.000072815 -0.000245078 14 6 0.006134181 -0.001626244 -0.004902972 15 1 0.000425321 -0.000160896 -0.000502753 16 1 -0.000293292 0.000062870 0.000184098 17 8 -0.005673387 0.002439603 0.005270794 18 16 -0.004290089 -0.002388085 0.004527690 19 8 -0.000234727 0.000813819 0.000463665 ------------------------------------------------------------------- Cartesian Forces: Max 0.006134181 RMS 0.001961075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 48 Step number 1 out of a maximum of 20 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 0.53835 # 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 -1.609882 -1.550972 0.147271 2 6 0 -0.635151 -0.600478 0.655111 3 6 0 -0.931587 0.805600 0.522220 4 6 0 -2.169702 1.197141 -0.122184 5 6 0 -3.057471 0.269836 -0.572287 6 6 0 -2.767877 -1.134304 -0.431431 7 1 0 -1.383268 -2.610275 0.258205 8 1 0 -2.368027 2.264198 -0.227183 9 1 0 -3.993780 0.557675 -1.044594 10 1 0 -3.504022 -1.847660 -0.802942 11 6 0 0.616653 -1.030100 1.083374 12 1 0 1.187655 -0.479342 1.825249 13 1 0 0.860408 -2.085248 1.110301 14 6 0 0.046887 1.750327 0.822728 15 1 0 -0.059790 2.786199 0.516794 16 1 0 0.809608 1.591720 1.579464 17 8 0 1.373488 1.200586 -0.498508 18 16 0 1.919698 -0.174274 -0.568753 19 8 0 3.205354 -0.643619 -0.146313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453080 0.000000 3 C 2.480746 1.443118 0.000000 4 C 2.817469 2.488065 1.449652 0.000000 5 C 2.434875 2.851593 2.450381 1.360375 0.000000 6 C 1.359949 2.452359 2.836307 2.426742 1.440594 7 H 1.088936 2.180939 3.455708 3.906352 3.433323 8 H 3.907751 3.462321 2.180016 1.090398 2.138202 9 H 3.398515 3.938364 3.448681 2.141732 1.087475 10 H 2.139789 3.451348 3.925973 3.393325 2.176327 11 C 2.470841 1.391042 2.466117 3.765335 4.234410 12 H 3.433689 2.169452 2.800027 4.227877 4.932600 13 H 2.704664 2.156023 3.451679 4.634076 4.871067 14 C 3.754958 2.453479 1.392921 2.472275 3.711464 15 H 4.620648 3.437987 2.163985 2.717560 4.062545 16 H 4.216827 2.783432 2.183464 3.453635 4.618627 17 O 4.109574 2.934161 2.551719 3.563120 4.528259 18 S 3.855636 2.864743 3.206276 4.336289 4.996945 19 O 4.908765 3.923471 4.434124 5.681567 6.343408 6 7 8 9 10 6 C 0.000000 7 H 2.138043 0.000000 8 H 3.428033 4.996582 0.000000 9 H 2.177521 4.306734 2.494685 0.000000 10 H 1.090325 2.491026 4.304574 2.466556 0.000000 11 C 3.709519 2.679093 4.634465 5.320279 4.605058 12 H 4.600850 3.688652 4.937850 6.013209 5.549011 13 H 4.055328 2.456788 5.579367 5.932264 4.771289 14 C 4.221008 4.623730 2.682944 4.608287 5.310111 15 H 4.858313 5.562408 2.480715 4.783360 5.922591 16 H 4.926795 4.920487 3.716661 5.570231 6.009377 17 O 4.754694 4.763925 3.899208 5.433149 5.759739 18 S 4.786844 4.186592 4.944432 5.977575 5.680829 19 O 6.000129 5.008675 6.286852 7.353744 6.848110 11 12 13 14 15 11 C 0.000000 12 H 1.086166 0.000000 13 H 1.083272 1.788064 0.000000 14 C 2.850148 2.697745 3.931431 0.000000 15 H 3.916979 3.732550 4.992995 1.085359 0.000000 16 H 2.675309 2.119582 3.707127 1.086070 1.819862 17 O 2.837448 2.873419 3.694350 1.951345 2.366281 18 S 2.271539 2.521944 2.755565 3.024521 3.723061 19 O 2.891863 2.825801 3.025912 4.079942 4.781686 16 17 18 19 16 H 0.000000 17 O 2.188358 0.000000 18 S 2.994307 1.481054 0.000000 19 O 3.703329 2.623140 1.432358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0506712 0.6981477 0.5957652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2754099043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000146 -0.000069 -0.000064 Rot= 1.000000 0.000023 0.000004 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609334251988E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000856361 0.000709596 0.001038212 2 6 -0.001428044 0.001083629 -0.002060200 3 6 -0.000585638 -0.002600702 -0.001997976 4 6 0.001666476 -0.000184364 0.000986769 5 6 -0.000063503 -0.000963740 0.000370744 6 6 -0.000592614 0.001036892 0.000067290 7 1 0.000025278 0.000049385 0.000038384 8 1 0.000102220 -0.000033138 0.000044618 9 1 0.000025554 0.000055869 0.000053622 10 1 0.000035794 0.000000129 0.000015467 11 6 0.006828265 0.002697364 -0.007277971 12 1 -0.000386949 -0.000324485 0.000340022 13 1 0.000217120 0.000135181 -0.000408203 14 6 0.011102772 -0.003093979 -0.009011196 15 1 0.000724788 -0.000276022 -0.000860376 16 1 -0.000465174 0.000106170 0.000419299 17 8 -0.010425507 0.004950884 0.009553676 18 16 -0.007425650 -0.004567932 0.007819877 19 8 -0.000211549 0.001219265 0.000867944 ------------------------------------------------------------------- Cartesian Forces: Max 0.011102772 RMS 0.003540155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 49 Step number 1 out of a maximum of 20 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80755 # 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 -1.608577 -1.549780 0.148968 2 6 0 -0.637408 -0.598693 0.651716 3 6 0 -0.932424 0.801346 0.518922 4 6 0 -2.167057 1.196769 -0.120526 5 6 0 -3.057564 0.268262 -0.571658 6 6 0 -2.768818 -1.132605 -0.431306 7 1 0 -1.382747 -2.609234 0.258924 8 1 0 -2.366043 2.263518 -0.226287 9 1 0 -3.993194 0.558804 -1.043592 10 1 0 -3.503300 -1.847771 -0.802733 11 6 0 0.627886 -1.025527 1.071034 12 1 0 1.180924 -0.484712 1.833965 13 1 0 0.864607 -2.082489 1.102315 14 6 0 0.065322 1.744985 0.807254 15 1 0 -0.045436 2.780661 0.499540 16 1 0 0.803126 1.593186 1.590675 17 8 0 1.360250 1.207025 -0.486401 18 16 0 1.915041 -0.177184 -0.563881 19 8 0 3.205199 -0.642186 -0.145197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449308 0.000000 3 C 2.474237 1.436934 0.000000 4 C 2.815681 2.481908 1.445535 0.000000 5 C 2.433955 2.847000 2.447400 1.363323 0.000000 6 C 1.362685 2.449675 2.831157 2.425837 1.437185 7 H 1.088821 2.179930 3.449993 3.904457 3.431451 8 H 3.905870 3.457068 2.179116 1.090291 2.139750 9 H 3.399224 3.933849 3.445083 2.143321 1.087447 10 H 2.141146 3.448036 3.920970 3.394139 2.174781 11 C 2.475241 1.399638 2.465129 3.764323 4.237319 12 H 3.428542 2.171874 2.801699 4.225682 4.931406 13 H 2.703570 2.158875 3.447633 4.630320 4.869460 14 C 3.753766 2.451703 1.403241 2.478877 3.719479 15 H 4.617254 3.434184 2.169057 2.719278 4.066022 16 H 4.215812 2.785878 2.188103 3.450702 4.619094 17 O 4.100927 2.923450 2.536060 3.546247 4.517258 18 S 3.848124 2.858381 3.199694 4.329877 4.992522 19 O 4.907413 3.924613 4.432241 5.678336 6.342947 6 7 8 9 10 6 C 0.000000 7 H 2.139636 0.000000 8 H 3.426064 4.994599 0.000000 9 H 2.175973 4.306675 2.494325 0.000000 10 H 1.090359 2.490719 4.304457 2.467715 0.000000 11 C 3.715656 2.685200 4.632977 5.323170 4.610183 12 H 4.599096 3.683308 4.937447 6.011718 5.545454 13 H 4.056606 2.457513 5.575847 5.931238 4.771050 14 C 4.224560 4.621342 2.692326 4.615648 5.313664 15 H 4.857668 5.558532 2.485856 4.785677 5.922426 16 H 4.927183 4.920563 3.714072 5.569021 6.009483 17 O 4.746168 4.758506 3.881893 5.421256 5.752040 18 S 4.782149 4.179388 4.939502 5.973194 5.675062 19 O 6.000937 5.008178 6.283982 7.352983 6.847609 11 12 13 14 15 11 C 0.000000 12 H 1.086460 0.000000 13 H 1.083598 1.785570 0.000000 14 C 2.839331 2.696340 3.921158 0.000000 15 H 3.907306 3.734610 4.984150 1.086085 0.000000 16 H 2.675517 2.125930 3.708485 1.086805 1.822287 17 O 2.818910 2.877191 3.686541 1.907821 2.329027 18 S 2.247087 2.526493 2.740403 2.999367 3.704481 19 O 2.875536 2.835413 3.018133 4.057656 4.764262 16 17 18 19 16 H 0.000000 17 O 2.184892 0.000000 18 S 3.002112 1.493261 0.000000 19 O 3.712154 2.634357 1.433886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622678 0.7002255 0.5967853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5415592280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000096 -0.000061 -0.000022 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849974483998E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.80D-07 Max=7.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.84D-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 0.001321962 0.001102040 0.001653432 2 6 -0.002328256 0.001479729 -0.003207880 3 6 -0.001078578 -0.003865739 -0.003105346 4 6 0.002468671 -0.000267242 0.001663096 5 6 -0.000153797 -0.001622102 0.000539637 6 6 -0.001000757 0.001636830 0.000038655 7 1 0.000040462 0.000075366 0.000045406 8 1 0.000149385 -0.000052928 0.000062907 9 1 0.000045063 0.000086060 0.000060247 10 1 0.000063537 -0.000006851 0.000007999 11 6 0.010433460 0.004205026 -0.010902803 12 1 -0.000618091 -0.000495995 0.000610052 13 1 0.000300765 0.000201366 -0.000574667 14 6 0.017319600 -0.004839342 -0.014021565 15 1 0.001024288 -0.000396609 -0.001208962 16 1 -0.000709949 0.000199348 0.000715642 17 8 -0.016302921 0.008588264 0.014722347 18 16 -0.010890948 -0.007623341 0.011525619 19 8 -0.000083897 0.001596121 0.001376183 ------------------------------------------------------------------- Cartesian Forces: Max 0.017319600 RMS 0.005470588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 50 Step number 1 out of a maximum of 20 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07679 # 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 -1.607185 -1.548594 0.150759 2 6 0 -0.639950 -0.597104 0.648223 3 6 0 -0.933604 0.797159 0.515541 4 6 0 -2.164443 1.196472 -0.118683 5 6 0 -3.057740 0.266478 -0.571074 6 6 0 -2.769907 -1.130827 -0.431269 7 1 0 -1.382245 -2.608263 0.259450 8 1 0 -2.364190 2.262853 -0.225501 9 1 0 -3.992542 0.559914 -1.042879 10 1 0 -3.502487 -1.847945 -0.802713 11 6 0 0.639118 -1.020988 1.059226 12 1 0 1.173456 -0.490527 1.843044 13 1 0 0.868381 -2.079892 1.095089 14 6 0 0.084082 1.739711 0.791832 15 1 0 -0.032517 2.775653 0.484205 16 1 0 0.795562 1.595526 1.601759 17 8 0 1.346905 1.214264 -0.474383 18 16 0 1.910653 -0.180354 -0.559247 19 8 0 3.205205 -0.640959 -0.144060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445112 0.000000 3 C 2.467658 1.431016 0.000000 4 C 2.813988 2.475710 1.441060 0.000000 5 C 2.433032 2.842212 2.444239 1.366574 0.000000 6 C 1.365727 2.446810 2.825878 2.424998 1.433477 7 H 1.088719 2.178740 3.444381 3.902669 3.429459 8 H 3.904070 3.451921 2.178067 1.090174 2.141482 9 H 3.400075 3.929172 3.441229 2.145063 1.087456 10 H 2.142636 3.444406 3.915804 3.395104 2.173072 11 C 2.479830 1.408764 2.464693 3.763582 4.240543 12 H 3.422762 2.174257 2.803587 4.223258 4.929913 13 H 2.702307 2.161807 3.443901 4.626643 4.867852 14 C 3.752907 2.450622 1.414364 2.485962 3.728132 15 H 4.614096 3.430942 2.174253 2.720734 4.069588 16 H 4.214747 2.788826 2.192550 3.446853 4.619037 17 O 4.092779 2.913570 2.520843 3.529363 4.506500 18 S 3.840752 2.852584 3.193823 4.323905 4.988459 19 O 4.906100 3.926175 4.430914 5.675378 6.342733 6 7 8 9 10 6 C 0.000000 7 H 2.141382 0.000000 8 H 3.424034 4.992712 0.000000 9 H 2.174283 4.306630 2.493921 0.000000 10 H 1.090368 2.490321 4.304365 2.468930 0.000000 11 C 3.722243 2.691652 4.631846 5.326385 4.615578 12 H 4.597020 3.677524 4.937096 6.009951 5.541394 13 H 4.058033 2.458208 5.572514 5.930267 4.770738 14 C 4.228619 4.619353 2.702347 4.623521 5.317642 15 H 4.857158 5.555072 2.490652 4.787827 5.922373 16 H 4.927350 4.921024 3.710558 5.567095 6.009343 17 O 4.738085 4.753787 3.864416 5.409349 5.744695 18 S 4.777804 4.172311 4.935072 5.969055 5.669410 19 O 6.002035 5.007775 6.281475 7.352384 6.847173 11 12 13 14 15 11 C 0.000000 12 H 1.086866 0.000000 13 H 1.084032 1.782860 0.000000 14 C 2.828609 2.695504 3.911069 0.000000 15 H 3.898233 3.737478 4.976054 1.086924 0.000000 16 H 2.676745 2.133691 3.710892 1.087647 1.824099 17 O 2.801655 2.882163 3.680176 1.863899 2.293388 18 S 2.223268 2.531930 2.726059 2.974631 3.688181 19 O 2.859567 2.845912 3.011107 4.035455 4.748768 16 17 18 19 16 H 0.000000 17 O 2.181675 0.000000 18 S 3.011167 1.506644 0.000000 19 O 3.722382 2.646554 1.435410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731598 0.7021866 0.5977053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7895485946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000057 -0.000053 0.000001 Rot= 1.000000 0.000012 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119921702060E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=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=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.09D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.49D-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 0.001834487 0.001482472 0.002339141 2 6 -0.003241149 0.001647003 -0.004481534 3 6 -0.001618798 -0.004977748 -0.004365701 4 6 0.003286826 -0.000299443 0.002447257 5 6 -0.000273355 -0.002373816 0.000726507 6 6 -0.001491714 0.002278341 -0.000001157 7 1 0.000051920 0.000097290 0.000046405 8 1 0.000195085 -0.000071204 0.000077933 9 1 0.000069602 0.000119056 0.000058856 10 1 0.000095041 -0.000017203 -0.000004319 11 6 0.014170916 0.005759273 -0.014546570 12 1 -0.000870265 -0.000685429 0.000875243 13 1 0.000392591 0.000266170 -0.000751687 14 6 0.024010907 -0.006732061 -0.019398643 15 1 0.001293868 -0.000507253 -0.001508052 16 1 -0.000994293 0.000331822 0.000988221 17 8 -0.022594855 0.012930140 0.020245665 18 16 -0.014422736 -0.011210768 0.015315018 19 8 0.000105922 0.001963358 0.001937416 ------------------------------------------------------------------- Cartesian Forces: Max 0.024010907 RMS 0.007536690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 51 Step number 1 out of a maximum of 20 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34603 # 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 -1.605751 -1.547446 0.152612 2 6 0 -0.642518 -0.595855 0.644651 3 6 0 -0.934898 0.793262 0.512053 4 6 0 -2.161884 1.196253 -0.116712 5 6 0 -3.057968 0.264577 -0.570496 6 6 0 -2.771101 -1.129024 -0.431273 7 1 0 -1.381801 -2.607386 0.259835 8 1 0 -2.362436 2.262225 -0.224800 9 1 0 -3.991834 0.561029 -1.042378 10 1 0 -3.501608 -1.848169 -0.802813 11 6 0 0.650228 -1.016495 1.047815 12 1 0 1.165635 -0.496587 1.851919 13 1 0 0.872042 -2.077407 1.088118 14 6 0 0.103019 1.734399 0.776384 15 1 0 -0.020688 2.771028 0.470405 16 1 0 0.787250 1.598572 1.612147 17 8 0 1.333497 1.222140 -0.462377 18 16 0 1.906415 -0.183741 -0.554755 19 8 0 3.205313 -0.639833 -0.142899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440640 0.000000 3 C 2.461332 1.425733 0.000000 4 C 2.812420 2.469777 1.436400 0.000000 5 C 2.432129 2.837486 2.441075 1.370002 0.000000 6 C 1.368956 2.443920 2.820760 2.424254 1.429616 7 H 1.088633 2.177356 3.439148 3.901024 3.427413 8 H 3.902385 3.447127 2.176849 1.090046 2.143331 9 H 3.401039 3.924585 3.437302 2.146877 1.087502 10 H 2.144189 3.440616 3.910759 3.396189 2.171287 11 C 2.484500 1.417982 2.464728 3.763025 4.243913 12 H 3.416508 2.176412 2.805564 4.220616 4.928113 13 H 2.701016 2.164613 3.440584 4.623113 4.866300 14 C 3.752265 2.450156 1.425791 2.493393 3.737151 15 H 4.611143 3.428256 2.179237 2.722011 4.073186 16 H 4.213564 2.792095 2.196480 3.442122 4.618352 17 O 4.085094 2.904351 2.505806 3.512527 4.495952 18 S 3.833453 2.847011 3.188365 4.318255 4.984610 19 O 4.904836 3.927846 4.429906 5.672628 6.342672 6 7 8 9 10 6 C 0.000000 7 H 2.143207 0.000000 8 H 3.422019 4.990955 0.000000 9 H 2.172537 4.306609 2.493479 0.000000 10 H 1.090345 2.489821 4.304318 2.470213 0.000000 11 C 3.729056 2.698332 4.630950 5.329750 4.621066 12 H 4.594653 3.671462 4.936709 6.007911 5.536925 13 H 4.059615 2.459012 5.569381 5.929388 4.770428 14 C 4.232988 4.617641 2.712828 4.631685 5.321841 15 H 4.856769 5.551964 2.495190 4.789844 5.922404 16 H 4.927190 4.921749 3.706121 5.564408 6.008857 17 O 4.730398 4.749705 3.846835 5.397464 5.737677 18 S 4.773674 4.165330 4.930994 5.965048 5.663794 19 O 6.003332 5.007502 6.279210 7.351874 6.846777 11 12 13 14 15 11 C 0.000000 12 H 1.087442 0.000000 13 H 1.084601 1.780050 0.000000 14 C 2.817894 2.695038 3.901082 0.000000 15 H 3.889584 3.740756 4.968487 1.087900 0.000000 16 H 2.678772 2.142512 3.714110 1.088633 1.825101 17 O 2.785502 2.887588 3.674776 1.819619 2.258972 18 S 2.199935 2.537461 2.711997 2.950157 3.673600 19 O 2.843964 2.856590 3.004359 4.013264 4.734680 16 17 18 19 16 H 0.000000 17 O 2.178012 0.000000 18 S 3.020701 1.520943 0.000000 19 O 3.733319 2.659455 1.436935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835034 0.7040749 0.5985489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0272069654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000033 -0.000046 0.000005 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165580736985E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-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=5.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-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=4.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.26D-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 0.002272581 0.001762635 0.002970197 2 6 -0.003808929 0.001449791 -0.005695278 3 6 -0.001921570 -0.005588694 -0.005623877 4 6 0.003962693 -0.000274620 0.003197583 5 6 -0.000387228 -0.003035811 0.000936779 6 6 -0.001964387 0.002813932 -0.000009333 7 1 0.000054406 0.000109583 0.000043893 8 1 0.000232865 -0.000083325 0.000090133 9 1 0.000095938 0.000151526 0.000053393 10 1 0.000124381 -0.000029657 -0.000016844 11 6 0.017393769 0.007146951 -0.017770492 12 1 -0.001086229 -0.000855289 0.001054616 13 1 0.000498830 0.000325827 -0.000942693 14 6 0.030096300 -0.008615275 -0.024433099 15 1 0.001504614 -0.000596175 -0.001725349 16 1 -0.001261266 0.000475956 0.001148885 17 8 -0.028330994 0.017260504 0.025400433 18 16 -0.017753296 -0.014776708 0.018842788 19 8 0.000277521 0.002358850 0.002478267 ------------------------------------------------------------------- Cartesian Forces: Max 0.030096300 RMS 0.009446406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 52 Step number 1 out of a maximum of 20 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61528 # 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 -1.604326 -1.546366 0.154493 2 6 0 -0.644876 -0.595026 0.641009 3 6 0 -0.936076 0.789811 0.508441 4 6 0 -2.159410 1.196106 -0.114660 5 6 0 -3.058220 0.262650 -0.569889 6 6 0 -2.772357 -1.127255 -0.431270 7 1 0 -1.381452 -2.606620 0.260131 8 1 0 -2.360756 2.261649 -0.224141 9 1 0 -3.991073 0.562171 -1.042009 10 1 0 -3.500692 -1.848438 -0.802973 11 6 0 0.661130 -1.012036 1.036647 12 1 0 1.157800 -0.502720 1.860123 13 1 0 0.875859 -2.074969 1.080986 14 6 0 0.121996 1.728941 0.760833 15 1 0 -0.009664 2.766659 0.457788 16 1 0 0.778526 1.602130 1.621381 17 8 0 1.320078 1.230495 -0.450317 18 16 0 1.902206 -0.187303 -0.550300 19 8 0 3.205462 -0.638715 -0.141712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436068 0.000000 3 C 2.455516 1.421318 0.000000 4 C 2.810998 2.464346 1.431739 0.000000 5 C 2.431271 2.833039 2.438071 1.373475 0.000000 6 C 1.372249 2.441152 2.816048 2.423623 1.425752 7 H 1.088563 2.175804 3.434496 3.899539 3.425375 8 H 3.900837 3.442865 2.175476 1.089912 2.145226 9 H 3.402074 3.920292 3.433471 2.148683 1.087577 10 H 2.145738 3.436831 3.906075 3.397361 2.169517 11 C 2.489175 1.426912 2.465100 3.762558 4.247275 12 H 3.409943 2.178165 2.807490 4.217780 4.926011 13 H 2.699838 2.167129 3.437715 4.619779 4.864857 14 C 3.751729 2.450157 1.437074 2.501043 3.746279 15 H 4.608375 3.426075 2.183743 2.723186 4.076749 16 H 4.212217 2.795478 2.199627 3.436592 4.616979 17 O 4.077853 2.895611 2.490713 3.495810 4.485590 18 S 3.826167 2.841317 3.183007 4.312810 4.980831 19 O 4.903634 3.929334 4.428964 5.670022 6.342674 6 7 8 9 10 6 C 0.000000 7 H 2.145034 0.000000 8 H 3.420086 4.989348 0.000000 9 H 2.170814 4.306614 2.493004 0.000000 10 H 1.090294 2.489218 4.304337 2.471568 0.000000 11 C 3.735891 2.705146 4.630161 5.333098 4.626503 12 H 4.592021 3.665265 4.936206 6.005603 5.532141 13 H 4.061349 2.460062 5.566443 5.928629 4.770200 14 C 4.237480 4.616074 2.723602 4.639928 5.326067 15 H 4.856486 5.549144 2.499539 4.791741 5.922492 16 H 4.926630 4.922609 3.700812 5.560957 6.007963 17 O 4.723068 4.746203 3.829226 5.385637 5.730970 18 S 4.769614 4.158401 4.927128 5.961060 5.658137 19 O 6.004734 5.007385 6.277076 7.351380 6.846400 11 12 13 14 15 11 C 0.000000 12 H 1.088208 0.000000 13 H 1.085312 1.777220 0.000000 14 C 2.807078 2.694743 3.891084 0.000000 15 H 3.881182 3.744110 4.961239 1.089050 0.000000 16 H 2.681335 2.152032 3.717870 1.089796 1.825190 17 O 2.770237 2.892836 3.669920 1.775030 2.225459 18 S 2.176890 2.542394 2.697733 2.925783 3.660244 19 O 2.828696 2.866837 2.997477 3.991007 4.721547 16 17 18 19 16 H 0.000000 17 O 2.173320 0.000000 18 S 3.030004 1.535911 0.000000 19 O 3.744316 2.672799 1.438469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934802 0.7059332 0.5993410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2622777949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000020 -0.000039 -0.000007 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220321095960E-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=6.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.84D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.74D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002542066 0.001882636 0.003441501 2 6 -0.003814298 0.000923133 -0.006710234 3 6 -0.001791352 -0.005578445 -0.006740743 4 6 0.004389833 -0.000204493 0.003791605 5 6 -0.000465277 -0.003459579 0.001172103 6 6 -0.002327284 0.003135233 0.000049160 7 1 0.000045263 0.000109622 0.000042026 8 1 0.000258252 -0.000086985 0.000101794 9 1 0.000120186 0.000180192 0.000049184 10 1 0.000146167 -0.000042136 -0.000024754 11 6 0.019657426 0.008209193 -0.020288207 12 1 -0.001220895 -0.000976162 0.001102680 13 1 0.000618628 0.000376645 -0.001140951 14 6 0.034663183 -0.010295695 -0.028485130 15 1 0.001635625 -0.000655201 -0.001845085 16 1 -0.001456732 0.000601113 0.001152936 17 8 -0.032662610 0.020893642 0.029527373 18 16 -0.020689339 -0.017828379 0.021868269 19 8 0.000351158 0.002815667 0.002936472 ------------------------------------------------------------------- Cartesian Forces: Max 0.034663183 RMS 0.010955195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 53 Step number 1 out of a maximum of 20 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.88454 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602952 -1.545379 0.156375 2 6 0 -0.646851 -0.594625 0.637280 3 6 0 -0.936959 0.786876 0.504677 4 6 0 -2.157037 1.196022 -0.112562 5 6 0 -3.058476 0.260771 -0.569219 6 6 0 -2.773637 -1.125563 -0.431220 7 1 0 -1.381229 -2.605976 0.260393 8 1 0 -2.359136 2.261135 -0.223477 9 1 0 -3.990265 0.563354 -1.041698 10 1 0 -3.499763 -1.848745 -0.803143 11 6 0 0.671791 -1.007595 1.025559 12 1 0 1.150211 -0.508809 1.867330 13 1 0 0.880034 -2.072523 1.073392 14 6 0 0.140884 1.723274 0.745145 15 1 0 0.000728 2.762473 0.446098 16 1 0 0.769687 1.606028 1.629151 17 8 0 1.306721 1.239203 -0.438175 18 16 0 1.897918 -0.191021 -0.545784 19 8 0 3.205599 -0.637525 -0.140491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431549 0.000000 3 C 2.450361 1.417847 0.000000 4 C 2.809736 2.459541 1.427227 0.000000 5 C 2.430476 2.829006 2.435338 1.376888 0.000000 6 C 1.375506 2.438608 2.811887 2.423116 1.422005 7 H 1.088507 2.174141 3.430523 3.898225 3.423397 8 H 3.899442 3.439213 2.173991 1.089776 2.147107 9 H 3.403145 3.916415 3.429857 2.150415 1.087669 10 H 2.147230 3.433183 3.901904 3.398591 2.167836 11 C 2.493822 1.435312 2.465667 3.762116 4.250524 12 H 3.403198 2.179408 2.809253 4.214774 4.923624 13 H 2.698892 2.169275 3.435267 4.616673 4.863567 14 C 3.751228 2.450473 1.447899 2.508805 3.755313 15 H 4.605791 3.424327 2.187618 2.724302 4.080209 16 H 4.210683 2.798796 2.201838 3.430362 4.614908 17 O 4.071066 2.887208 2.475412 3.479297 4.475427 18 S 3.818823 2.835205 3.177464 4.307463 4.976998 19 O 4.902498 3.930412 4.427859 5.667499 6.342663 6 7 8 9 10 6 C 0.000000 7 H 2.146800 0.000000 8 H 3.418287 4.987905 0.000000 9 H 2.169172 4.306642 2.492494 0.000000 10 H 1.090219 2.488512 4.304434 2.472999 0.000000 11 C 3.742605 2.712045 4.629384 5.336309 4.631797 12 H 4.589151 3.659036 4.935543 6.003039 5.527126 13 H 4.063238 2.461472 5.563693 5.928007 4.770124 14 C 4.241950 4.614566 2.734524 4.648077 5.330181 15 H 4.856296 5.546578 2.503723 4.793505 5.922615 16 H 4.925633 4.923506 3.694716 5.556775 6.006639 17 O 4.716088 4.743255 3.811685 5.373925 5.724588 18 S 4.765493 4.151473 4.923359 5.956989 5.652367 19 O 6.006161 5.007443 6.274981 7.350833 6.846024 11 12 13 14 15 11 C 0.000000 12 H 1.089152 0.000000 13 H 1.086152 1.774411 0.000000 14 C 2.796093 2.694482 3.881000 0.000000 15 H 3.872920 3.747332 4.954176 1.090416 0.000000 16 H 2.684200 2.161958 3.721933 1.091149 1.824356 17 O 2.755677 2.897481 3.665300 1.730245 2.192694 18 S 2.153903 2.546208 2.682884 2.901412 3.647779 19 O 2.813682 2.876201 2.990147 3.968652 4.709062 16 17 18 19 16 H 0.000000 17 O 2.167211 0.000000 18 S 3.038525 1.551333 0.000000 19 O 3.754841 2.686347 1.440020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032535 0.7077976 0.6001031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5010032351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000017 -0.000034 -0.000029 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281456617043E-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=9.57D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.93D-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 0.002615629 0.001830068 0.003705752 2 6 -0.003259366 0.000225912 -0.007480813 3 6 -0.001210060 -0.005068646 -0.007641095 4 6 0.004549892 -0.000108725 0.004169246 5 6 -0.000493400 -0.003588597 0.001428796 6 6 -0.002534820 0.003212252 0.000187872 7 1 0.000025068 0.000098020 0.000044608 8 1 0.000269802 -0.000082602 0.000115603 9 1 0.000139216 0.000202673 0.000050644 10 1 0.000157038 -0.000052438 -0.000024749 11 6 0.020840729 0.008870176 -0.022006269 12 1 -0.001257182 -0.001037074 0.001021198 13 1 0.000743471 0.000414538 -0.001331347 14 6 0.037203524 -0.011559106 -0.031116623 15 1 0.001675434 -0.000678120 -0.001866534 16 1 -0.001550596 0.000686210 0.001012038 17 8 -0.035069556 0.023393543 0.032173990 18 16 -0.023125283 -0.020103861 0.024275621 19 8 0.000280460 0.003345777 0.003282062 ------------------------------------------------------------------- Cartesian Forces: Max 0.037203524 RMS 0.011927431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 54 Step number 1 out of a maximum of 20 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15380 # 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 -1.601653 -1.544505 0.158241 2 6 0 -0.648333 -0.594616 0.633419 3 6 0 -0.937417 0.784442 0.500716 4 6 0 -2.154765 1.195994 -0.110439 5 6 0 -3.058720 0.258992 -0.568451 6 6 0 -2.774918 -1.123974 -0.431085 7 1 0 -1.381160 -2.605463 0.260674 8 1 0 -2.357566 2.260690 -0.222755 9 1 0 -3.989413 0.564590 -1.041377 10 1 0 -3.498849 -1.849082 -0.803275 11 6 0 0.682240 -1.003153 1.014386 12 1 0 1.143049 -0.514796 1.873344 13 1 0 0.884719 -2.070030 1.065116 14 6 0 0.159550 1.717402 0.729343 15 1 0 0.010548 2.758455 0.435175 16 1 0 0.760965 1.610127 1.635302 17 8 0 1.293530 1.248168 -0.425972 18 16 0 1.893448 -0.194897 -0.541114 19 8 0 3.205675 -0.636186 -0.139225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427201 0.000000 3 C 2.445913 1.415267 0.000000 4 C 2.808639 2.455391 1.422962 0.000000 5 C 2.429758 2.825439 2.432928 1.380174 0.000000 6 C 1.378660 2.436340 2.808329 2.422737 1.418452 7 H 1.088459 2.172436 3.427241 3.897084 3.421514 8 H 3.898213 3.436173 2.172450 1.089642 2.148934 9 H 3.404227 3.912993 3.426523 2.152033 1.087768 10 H 2.148635 3.429754 3.898304 3.399863 2.166294 11 C 2.498442 1.443073 2.466301 3.761658 4.253605 12 H 3.396361 2.180100 2.810777 4.211624 4.920973 13 H 2.698267 2.171049 3.433181 4.613816 4.862467 14 C 3.750737 2.450980 1.458089 2.516576 3.764106 15 H 4.603406 3.422939 2.190813 2.725355 4.083502 16 H 4.208964 2.801925 2.203076 3.423536 4.612167 17 O 4.064777 2.879061 2.459861 3.463094 4.465517 18 S 3.811335 2.828419 3.171485 4.302103 4.973000 19 O 4.901421 3.930913 4.426389 5.664982 6.342572 6 7 8 9 10 6 C 0.000000 7 H 2.148466 0.000000 8 H 3.416655 4.986634 0.000000 9 H 2.167649 4.306688 2.491951 0.000000 10 H 1.090130 2.487712 4.304620 2.474501 0.000000 11 C 3.749123 2.719025 4.628564 5.339318 4.636916 12 H 4.586061 3.652837 4.934700 6.000237 5.521940 13 H 4.065290 2.463335 5.561128 5.927536 4.770259 14 C 4.246306 4.613090 2.745455 4.655998 5.334099 15 H 4.856180 5.544269 2.507709 4.795095 5.922755 16 H 4.924199 4.924378 3.687932 5.551923 6.004898 17 O 4.709496 4.740878 3.794337 5.362414 5.718584 18 S 4.761190 4.144484 4.919591 5.952742 5.646408 19 O 6.007546 5.007696 6.272839 7.350172 6.845635 11 12 13 14 15 11 C 0.000000 12 H 1.090251 0.000000 13 H 1.087105 1.771642 0.000000 14 C 2.784936 2.694201 3.870820 0.000000 15 H 3.864757 3.750341 4.947248 1.092029 0.000000 16 H 2.687185 2.172084 3.726121 1.092689 1.822659 17 O 2.741670 2.901300 3.660725 1.685480 2.160690 18 S 2.130700 2.548537 2.667139 2.877039 3.636034 19 O 2.798787 2.884370 2.982144 3.946221 4.697058 16 17 18 19 16 H 0.000000 17 O 2.159512 0.000000 18 S 3.045885 1.567035 0.000000 19 O 3.764502 2.699873 1.441592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129561 0.7096974 0.6008521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7478502410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000020 -0.000028 -0.000058 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345845117419E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-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=5.51D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002519264 0.001628833 0.003764961 2 6 -0.002284246 -0.000469646 -0.008029958 3 6 -0.000293054 -0.004284404 -0.008305757 4 6 0.004484734 -0.000007019 0.004324874 5 6 -0.000471024 -0.003442627 0.001699750 6 6 -0.002583260 0.003074116 0.000402844 7 1 -0.000003287 0.000077477 0.000054183 8 1 0.000268420 -0.000072224 0.000133717 9 1 0.000151066 0.000217652 0.000060466 10 1 0.000155801 -0.000058694 -0.000015066 11 6 0.021042547 0.009117047 -0.022952854 12 1 -0.001201773 -0.001042612 0.000840840 13 1 0.000860485 0.000435885 -0.001496760 14 6 0.037541332 -0.012196489 -0.032065907 15 1 0.001620864 -0.000660186 -0.001797422 16 1 -0.001539390 0.000723078 0.000773711 17 8 -0.035316214 0.024572028 0.033074336 18 16 -0.025008988 -0.021553789 0.026018550 19 8 0.000056722 0.003941574 0.003515492 ------------------------------------------------------------------- Cartesian Forces: Max 0.037541332 RMS 0.012315920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 55 Step number 1 out of a maximum of 20 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42306 # 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 -1.600437 -1.543760 0.160090 2 6 0 -0.649250 -0.594944 0.629338 3 6 0 -0.937363 0.782448 0.496488 4 6 0 -2.152574 1.196015 -0.108293 5 6 0 -3.058940 0.257346 -0.567548 6 6 0 -2.776186 -1.122500 -0.430828 7 1 0 -1.381271 -2.605092 0.261036 8 1 0 -2.356034 2.260316 -0.221911 9 1 0 -3.988519 0.565891 -1.040974 10 1 0 -3.497976 -1.849437 -0.803317 11 6 0 0.692563 -0.998689 1.002934 12 1 0 1.136435 -0.520688 1.878054 13 1 0 0.890039 -2.067468 1.055969 14 6 0 0.177840 1.711391 0.713512 15 1 0 0.019772 2.754643 0.424929 16 1 0 0.752524 1.614327 1.639812 17 8 0 1.280655 1.257322 -0.413776 18 16 0 1.888685 -0.198968 -0.536187 19 8 0 3.205641 -0.634618 -0.137892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423096 0.000000 3 C 2.442146 1.413459 0.000000 4 C 2.807713 2.451860 1.418991 0.000000 5 C 2.429130 2.822329 2.430842 1.383298 0.000000 6 C 1.381676 2.434363 2.805354 2.422484 1.415138 7 H 1.088416 2.170759 3.424605 3.896117 3.419748 8 H 3.897159 3.433693 2.170903 1.089515 2.150682 9 H 3.405307 3.910012 3.423483 2.153518 1.087864 10 H 2.149940 3.426586 3.895260 3.401167 2.164919 11 C 2.503065 1.450188 2.466899 3.761164 4.256502 12 H 3.389475 2.180246 2.812032 4.208351 4.918076 13 H 2.698025 2.172499 3.431390 4.611217 4.861584 14 C 3.750274 2.451601 1.467553 2.524244 3.772547 15 H 4.601249 3.421858 2.193350 2.726305 4.086560 16 H 4.207079 2.804801 2.203390 3.416204 4.608806 17 O 4.059073 2.871151 2.444114 3.447339 4.455972 18 S 3.803582 2.820702 3.164829 4.296609 4.968722 19 O 4.900380 3.930700 4.424364 5.662382 6.342332 6 7 8 9 10 6 C 0.000000 7 H 2.150010 0.000000 8 H 3.415204 4.985539 0.000000 9 H 2.166263 4.306751 2.491374 0.000000 10 H 1.090030 2.486825 4.304896 2.476070 0.000000 11 C 3.755425 2.726120 4.627667 5.342096 4.641867 12 H 4.582762 3.646687 4.933678 5.997210 5.516619 13 H 4.067522 2.465726 5.558748 5.927232 4.770655 14 C 4.250497 4.611679 2.756240 4.663576 5.337779 15 H 4.856124 5.542251 2.511418 4.796447 5.922896 16 H 4.922353 4.925200 3.680550 5.546468 6.002773 17 O 4.703382 4.739142 3.777343 5.351229 5.713056 18 S 4.756578 4.137343 4.915739 5.948222 5.640170 19 O 6.008835 5.008161 6.270561 7.349335 6.845222 11 12 13 14 15 11 C 0.000000 12 H 1.091486 0.000000 13 H 1.088163 1.768916 0.000000 14 C 2.773668 2.693926 3.860606 0.000000 15 H 3.856713 3.753173 4.940479 1.093911 0.000000 16 H 2.690178 2.182301 3.730335 1.094400 1.820216 17 O 2.728095 2.904239 3.656085 1.641084 2.129606 18 S 2.106930 2.549107 2.650198 2.852755 3.624969 19 O 2.783809 2.891130 2.973278 3.923802 4.685469 16 17 18 19 16 H 0.000000 17 O 2.150255 0.000000 18 S 3.051864 1.582866 0.000000 19 O 3.773032 2.713138 1.443192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1226943 0.7116595 0.6016018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0058105562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000027 -0.000023 -0.000088 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410251666282E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-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=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-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=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-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 0.002301161 0.001318862 0.003644055 2 6 -0.001063325 -0.001042112 -0.008406411 3 6 0.000791907 -0.003435606 -0.008740497 4 6 0.004253352 0.000083827 0.004278784 5 6 -0.000404346 -0.003077583 0.001976505 6 6 -0.002490034 0.002774225 0.000682634 7 1 -0.000035900 0.000051338 0.000072075 8 1 0.000255957 -0.000058224 0.000157579 9 1 0.000154661 0.000224522 0.000080052 10 1 0.000142534 -0.000059630 0.000005304 11 6 0.020434156 0.008966272 -0.023192047 12 1 -0.001073474 -0.001005135 0.000600288 13 1 0.000956031 0.000437391 -0.001622098 14 6 0.035673130 -0.012025587 -0.031177472 15 1 0.001475035 -0.000598946 -0.001648393 16 1 -0.001437444 0.000713144 0.000496912 17 8 -0.033328364 0.024393763 0.032077457 18 16 -0.026301882 -0.022245431 0.027059621 19 8 -0.000303156 0.004584910 0.003655651 ------------------------------------------------------------------- Cartesian Forces: Max 0.035673130 RMS 0.012120784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0011303908 Current lowest Hessian eigenvalue = 0.0002104672 Pt 56 Step number 1 out of a maximum of 20 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69231 # 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 -1.599296 -1.543160 0.161926 2 6 0 -0.649533 -0.595557 0.624893 3 6 0 -0.936721 0.780802 0.491882 4 6 0 -2.150431 1.196078 -0.106112 5 6 0 -3.059126 0.255853 -0.566455 6 6 0 -2.777436 -1.121142 -0.430397 7 1 0 -1.381592 -2.604874 0.261554 8 1 0 -2.354530 2.260014 -0.220856 9 1 0 -3.987588 0.567276 -1.040398 10 1 0 -3.497174 -1.849796 -0.803198 11 6 0 0.702905 -0.994174 0.990953 12 1 0 1.130446 -0.526553 1.881384 13 1 0 0.896126 -2.064832 1.045724 14 6 0 0.195541 1.705383 0.697819 15 1 0 0.028300 2.751124 0.415323 16 1 0 0.744454 1.618570 1.642763 17 8 0 1.268326 1.266616 -0.401717 18 16 0 1.883489 -0.203314 -0.530880 19 8 0 3.205444 -0.632712 -0.136451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419274 0.000000 3 C 2.438991 1.412280 0.000000 4 C 2.806959 2.448882 1.415324 0.000000 5 C 2.428599 2.819636 2.429044 1.386242 0.000000 6 C 1.384544 2.432663 2.802896 2.422355 1.412082 7 H 1.088373 2.169166 3.422538 3.895321 3.418110 8 H 3.896285 3.431704 2.169388 1.089395 2.152338 9 H 3.406386 3.907427 3.420711 2.154861 1.087956 10 H 2.151147 3.423685 3.892711 3.402498 2.163722 11 C 2.507747 1.456702 2.467384 3.760622 4.259221 12 H 3.382531 2.179875 2.813018 4.204968 4.914935 13 H 2.698216 2.173690 3.429825 4.608879 4.860937 14 C 3.749888 2.452304 1.476238 2.531656 3.780527 15 H 4.599364 3.421060 2.195289 2.727074 4.089311 16 H 4.205066 2.807422 2.202892 3.408435 4.604874 17 O 4.054108 2.863530 2.428326 3.432238 4.446979 18 S 3.795386 2.811737 3.157231 4.290832 4.964025 19 O 4.899333 3.929615 4.421578 5.659575 6.341868 6 7 8 9 10 6 C 0.000000 7 H 2.151427 0.000000 8 H 3.413938 4.984623 0.000000 9 H 2.165023 4.306835 2.490761 0.000000 10 H 1.089926 2.485865 4.305264 2.477702 0.000000 11 C 3.761533 2.733405 4.626675 5.344645 4.646690 12 H 4.579237 3.640550 4.932487 5.993959 5.511154 13 H 4.069956 2.468717 5.556552 5.927103 4.771356 14 C 4.254493 4.610422 2.766666 4.670681 5.341208 15 H 4.856114 5.540591 2.514714 4.797465 5.923025 16 H 4.920135 4.925981 3.672632 5.540469 6.000308 17 O 4.697915 4.738189 3.760935 5.340564 5.708170 18 S 4.751498 4.129915 4.911711 5.943312 5.633524 19 O 6.009977 5.008865 6.268038 7.348252 6.844774 11 12 13 14 15 11 C 0.000000 12 H 1.092854 0.000000 13 H 1.089331 1.766221 0.000000 14 C 2.762418 2.693773 3.850504 0.000000 15 H 3.848857 3.755959 4.933960 1.096060 0.000000 16 H 2.693142 2.192597 3.734556 1.096249 1.817186 17 O 2.714849 2.906375 3.651324 1.597612 2.099758 18 S 2.082118 2.547661 2.631694 2.828780 3.614655 19 O 2.768465 2.896298 2.963352 3.901565 4.674296 16 17 18 19 16 H 0.000000 17 O 2.139676 0.000000 18 S 3.056368 1.598688 0.000000 19 O 3.780257 2.725847 1.444826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1325571 0.7137136 0.6023644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2767031788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000005 0.000005 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471527347368E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-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=1.13D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.23D-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=3.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.50D-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 0.002011794 0.000941792 0.003370782 2 6 0.000249372 -0.001431125 -0.008656277 3 6 0.001877434 -0.002667759 -0.008950076 4 6 0.003905164 0.000150272 0.004055073 5 6 -0.000302485 -0.002557164 0.002249293 6 6 -0.002278527 0.002367104 0.001014889 7 1 -0.000068727 0.000022809 0.000098635 8 1 0.000234167 -0.000042638 0.000188004 9 1 0.000149163 0.000222874 0.000110163 10 1 0.000117749 -0.000054488 0.000037467 11 6 0.019165767 0.008436065 -0.022766897 12 1 -0.000894344 -0.000938929 0.000335336 13 1 0.001016856 0.000415916 -0.001694697 14 6 0.031681931 -0.010912674 -0.028374221 15 1 0.001245992 -0.000494539 -0.001430761 16 1 -0.001267690 0.000663222 0.000236872 17 8 -0.029125846 0.022904770 0.029117222 18 16 -0.026949580 -0.022278835 0.027329345 19 8 -0.000768190 0.005253328 0.003729847 ------------------------------------------------------------------- Cartesian Forces: Max 0.031681931 RMS 0.011369760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 57 Step number 1 out of a maximum of 20 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96156 # 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 -1.598211 -1.542723 0.163763 2 6 0 -0.649079 -0.596416 0.619855 3 6 0 -0.935402 0.779400 0.486723 4 6 0 -2.148288 1.196178 -0.103874 5 6 0 -3.059265 0.254533 -0.565089 6 6 0 -2.778670 -1.119894 -0.429714 7 1 0 -1.382162 -2.604829 0.262340 8 1 0 -2.353037 2.259787 -0.219453 9 1 0 -3.986630 0.568771 -1.039515 10 1 0 -3.496494 -1.850135 -0.802796 11 6 0 0.713464 -0.989580 0.978104 12 1 0 1.125153 -0.532539 1.883235 13 1 0 0.903140 -2.062133 1.034065 14 6 0 0.212307 1.699632 0.682563 15 1 0 0.035934 2.748050 0.406388 16 1 0 0.736786 1.622838 1.644334 17 8 0 1.256920 1.276016 -0.390029 18 16 0 1.877662 -0.208075 -0.525030 19 8 0 3.205008 -0.630308 -0.134829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415757 0.000000 3 C 2.436365 1.411586 0.000000 4 C 2.806384 2.446386 1.411949 0.000000 5 C 2.428176 2.817305 2.427465 1.388990 0.000000 6 C 1.387258 2.431211 2.800860 2.422343 1.409295 7 H 1.088330 2.167706 3.420957 3.894703 3.416616 8 H 3.895600 3.430133 2.167930 1.089287 2.153895 9 H 3.407468 3.905179 3.418152 2.156054 1.088040 10 H 2.152259 3.421041 3.890566 3.403847 2.162707 11 C 2.512560 1.462683 2.467692 3.760031 4.261778 12 H 3.375465 2.179015 2.813773 4.201485 4.911530 13 H 2.698883 2.174691 3.428430 4.606811 4.860545 14 C 3.749666 2.453111 1.484054 2.538574 3.787893 15 H 4.597829 3.420565 2.196709 2.727545 4.091656 16 H 4.202985 2.809852 2.201741 3.400282 4.600414 17 O 4.050154 2.856344 2.412799 3.418143 4.438866 18 S 3.786478 2.801069 3.148346 4.284573 4.958715 19 O 4.898221 3.927426 4.417759 5.656393 6.341071 6 7 8 9 10 6 C 0.000000 7 H 2.152720 0.000000 8 H 3.412861 4.983895 0.000000 9 H 2.163935 4.306950 2.490113 0.000000 10 H 1.089822 2.484849 4.305722 2.479390 0.000000 11 C 3.767484 2.740984 4.625576 5.346974 4.651441 12 H 4.575430 3.634324 4.931145 5.990466 5.505492 13 H 4.072615 2.472385 5.554547 5.927162 4.772398 14 C 4.258267 4.609479 2.776400 4.677123 5.344375 15 H 4.856136 5.539409 2.517392 4.798012 5.923131 16 H 4.917590 4.926765 3.664207 5.533965 5.997554 17 O 4.693395 4.738280 3.745489 5.330746 5.704222 18 S 4.745728 4.121994 4.907396 5.937854 5.626284 19 O 6.010911 5.009851 6.265115 7.346829 6.844288 11 12 13 14 15 11 C 0.000000 12 H 1.094366 0.000000 13 H 1.090632 1.763530 0.000000 14 C 2.751429 2.693972 3.840791 0.000000 15 H 3.841325 3.758954 4.927868 1.098435 0.000000 16 H 2.696134 2.203078 3.738866 1.098170 1.813782 17 O 2.701862 2.907914 3.646429 1.555995 2.071707 18 S 2.055606 2.543873 2.611130 2.805536 3.605298 19 O 2.752360 2.899645 2.952123 3.879820 4.663608 16 17 18 19 16 H 0.000000 17 O 2.128252 0.000000 18 S 3.059409 1.614333 0.000000 19 O 3.786054 2.737562 1.446507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1426132 0.7158972 0.6031516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5609718634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526770642989E-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=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-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=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-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 0.001697148 0.000535687 0.002965299 2 6 0.001527703 -0.001621834 -0.008808747 3 6 0.002816902 -0.002057824 -0.008922862 4 6 0.003470922 0.000182084 0.003671143 5 6 -0.000177655 -0.001943046 0.002505185 6 6 -0.001971543 0.001900141 0.001388342 7 1 -0.000097753 -0.000005267 0.000133206 8 1 0.000204122 -0.000027053 0.000225017 9 1 0.000133346 0.000212011 0.000151359 10 1 0.000081788 -0.000043047 0.000083255 11 6 0.017327176 0.007527590 -0.021665144 12 1 -0.000686409 -0.000857725 0.000076428 13 1 0.001029244 0.000367650 -0.001702299 14 6 0.025772934 -0.008813296 -0.023716316 15 1 0.000948057 -0.000352276 -0.001157094 16 1 -0.001055936 0.000582983 0.000037793 17 8 -0.022863975 0.020224092 0.024270338 18 16 -0.026857697 -0.021731554 0.026696417 19 8 -0.001298374 0.005920685 0.003768679 ------------------------------------------------------------------- Cartesian Forces: Max 0.026857697 RMS 0.010130235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 58 Step number 1 out of a maximum of 20 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23078 # 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 -1.597147 -1.542487 0.165605 2 6 0 -0.647704 -0.597504 0.613850 3 6 0 -0.933279 0.778122 0.480758 4 6 0 -2.146090 1.196303 -0.101554 5 6 0 -3.059341 0.253415 -0.563316 6 6 0 -2.779888 -1.118755 -0.428643 7 1 0 -1.383038 -2.604993 0.263572 8 1 0 -2.351553 2.259640 -0.217479 9 1 0 -3.985681 0.570403 -1.038093 10 1 0 -3.496029 -1.850417 -0.801884 11 6 0 0.724465 -0.984918 0.963958 12 1 0 1.120651 -0.538906 1.883434 13 1 0 0.911260 -2.059446 1.020560 14 6 0 0.227520 1.694574 0.668291 15 1 0 0.042314 2.745675 0.398266 16 1 0 0.729497 1.627149 1.644802 17 8 0 1.247110 1.285468 -0.379131 18 16 0 1.870926 -0.213473 -0.518433 19 8 0 3.204217 -0.627140 -0.132901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412571 0.000000 3 C 2.434188 1.411246 0.000000 4 C 2.806008 2.444321 1.408854 0.000000 5 C 2.427880 2.815275 2.426014 1.391506 0.000000 6 C 1.389805 2.429960 2.799128 2.422432 1.406798 7 H 1.088283 2.166431 3.419784 3.894280 3.415294 8 H 3.895132 3.428918 2.166548 1.089193 2.155344 9 H 3.408562 3.903206 3.415730 2.157070 1.088118 10 H 2.153279 3.418633 3.888711 3.405187 2.161878 11 C 2.517564 1.468166 2.467774 3.759405 4.264179 12 H 3.368164 2.177695 2.814372 4.197942 4.907819 13 H 2.700055 2.175559 3.427172 4.605044 4.860418 14 C 3.749756 2.454099 1.490808 2.544594 3.794370 15 H 4.596770 3.420445 2.197692 2.727542 4.093441 16 H 4.200939 2.812228 2.200152 3.391812 4.595457 17 O 4.047698 2.849897 2.398104 3.405701 4.432220 18 S 3.776468 2.788017 3.137708 4.277577 4.952527 19 O 4.896944 3.923750 4.412507 5.652584 6.339778 6 7 8 9 10 6 C 0.000000 7 H 2.153893 0.000000 8 H 3.411981 4.983381 0.000000 9 H 2.163012 4.307113 2.489439 0.000000 10 H 1.089723 2.483810 4.306265 2.481113 0.000000 11 C 3.773293 2.748955 4.624374 5.349085 4.656163 12 H 4.571228 3.627827 4.929695 5.986694 5.499520 13 H 4.075496 2.476784 5.552765 5.927411 4.773803 14 C 4.261759 4.609119 2.784870 4.682581 5.347260 15 H 4.856173 5.538901 2.519121 4.797883 5.923199 16 H 4.914768 4.927640 3.655271 5.526983 5.994565 17 O 4.690357 4.739877 3.731691 5.322373 5.701741 18 S 4.738952 4.113294 4.902671 5.931640 5.618196 19 O 6.011544 5.011188 6.261568 7.344938 6.843774 11 12 13 14 15 11 C 0.000000 12 H 1.096050 0.000000 13 H 1.092112 1.760806 0.000000 14 C 2.741177 2.694938 3.832005 0.000000 15 H 3.834405 3.762580 4.922551 1.100921 0.000000 16 H 2.699346 2.213988 3.743488 1.100046 1.810296 17 O 2.689181 2.909215 3.641480 1.517901 2.046480 18 S 2.026569 2.537279 2.587871 2.783835 3.597320 19 O 2.735009 2.900800 2.939324 3.859144 4.653563 16 17 18 19 16 H 0.000000 17 O 2.116831 0.000000 18 S 3.061100 1.629532 0.000000 19 O 3.790288 2.747538 1.448248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1528715 0.7182573 0.6039735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8561659936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000047 -0.000007 -0.000164 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573670102378E-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=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-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=8.74D-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 0.001400856 0.000136981 0.002437852 2 6 0.002651070 -0.001627106 -0.008864626 3 6 0.003487998 -0.001621563 -0.008625604 4 6 0.002966523 0.000173535 0.003138466 5 6 -0.000049191 -0.001300192 0.002724209 6 6 -0.001594257 0.001415521 0.001789287 7 1 -0.000118589 -0.000030146 0.000173200 8 1 0.000166180 -0.000012801 0.000266839 9 1 0.000105172 0.000190601 0.000203891 10 1 0.000034799 -0.000025896 0.000145410 11 6 0.014941905 0.006214537 -0.019798859 12 1 -0.000472784 -0.000774144 -0.000147309 13 1 0.000977248 0.000287352 -0.001630349 14 6 0.018468634 -0.005872284 -0.017596444 15 1 0.000608180 -0.000186976 -0.000846975 16 1 -0.000828801 0.000484562 -0.000072626 17 8 -0.015033930 0.016616064 0.017956276 18 16 -0.025870397 -0.020619290 0.024942916 19 8 -0.001840617 0.006551244 0.003804447 ------------------------------------------------------------------- Cartesian Forces: Max 0.025870397 RMS 0.008551959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 59 Step number 1 out of a maximum of 20 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 3.49990 # 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 -1.596048 -1.542517 0.167410 2 6 0 -0.645129 -0.598809 0.606343 3 6 0 -0.930182 0.776851 0.473676 4 6 0 -2.143799 1.196436 -0.099164 5 6 0 -3.059336 0.252550 -0.560934 6 6 0 -2.781074 -1.117737 -0.426956 7 1 0 -1.384283 -2.605426 0.265522 8 1 0 -2.350118 2.259588 -0.214581 9 1 0 -3.984853 0.572169 -1.035722 10 1 0 -3.495977 -1.850573 -0.800011 11 6 0 0.735978 -0.980380 0.948191 12 1 0 1.117099 -0.546053 1.881748 13 1 0 0.920499 -2.057035 1.004829 14 6 0 0.240116 1.690942 0.655943 15 1 0 0.046830 2.744400 0.391295 16 1 0 0.722562 1.631540 1.644578 17 8 0 1.240059 1.294825 -0.369732 18 16 0 1.862969 -0.219781 -0.510943 19 8 0 3.202899 -0.622795 -0.130452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409785 0.000000 3 C 2.432414 1.411133 0.000000 4 C 2.805878 2.442674 1.406081 0.000000 5 C 2.427748 2.813493 2.424584 1.393686 0.000000 6 C 1.392119 2.428838 2.797570 2.422594 1.404659 7 H 1.088231 2.165415 3.418967 3.894100 3.414215 8 H 3.894938 3.428023 2.165278 1.089120 2.156654 9 H 3.409664 3.901451 3.413384 2.157853 1.088192 10 H 2.154189 3.416442 3.887022 3.406440 2.161236 11 C 2.522690 1.473062 2.467613 3.758802 4.266378 12 H 3.360515 2.175980 2.814978 4.194489 4.903781 13 H 2.701668 2.176328 3.426084 4.603672 4.860544 14 C 3.750389 2.455418 1.496122 2.549073 3.799492 15 H 4.596392 3.420833 2.198315 2.726829 4.094426 16 H 4.199120 2.814776 2.198424 3.383190 4.590060 17 O 4.047534 2.844733 2.385285 3.396084 4.428058 18 S 3.764915 2.771740 3.124811 4.269592 4.945167 19 O 4.895355 3.918005 4.405263 5.647810 6.337754 6 7 8 9 10 6 C 0.000000 7 H 2.154941 0.000000 8 H 3.411327 4.983142 0.000000 9 H 2.162282 4.307356 2.488778 0.000000 10 H 1.089635 2.482824 4.306872 2.482789 0.000000 11 C 3.778829 2.757231 4.623140 5.350941 4.660782 12 H 4.566474 3.620789 4.928267 5.982638 5.493093 13 H 4.078472 2.481799 5.551318 5.927819 4.775493 14 C 4.264849 4.609759 2.791143 4.686549 5.349815 15 H 4.856200 5.539363 2.519422 4.796815 5.923214 16 H 4.911745 4.928739 3.645858 5.519604 5.991427 17 O 4.689695 4.743699 3.720781 5.316529 5.701641 18 S 4.730804 4.103516 4.897469 5.924491 5.609041 19 O 6.011723 5.012969 6.257092 7.342427 6.843295 11 12 13 14 15 11 C 0.000000 12 H 1.097916 0.000000 13 H 1.093820 1.758040 0.000000 14 C 2.732627 2.697378 3.825176 0.000000 15 H 3.828713 3.767493 4.918688 1.103255 0.000000 16 H 2.703194 2.225718 3.748872 1.101673 1.807149 17 O 2.677233 2.910861 3.636826 1.486205 2.025889 18 S 1.994415 2.527399 2.561506 2.765165 3.591485 19 O 2.716070 2.899207 2.924937 3.840557 4.644458 16 17 18 19 16 H 0.000000 17 O 2.106805 0.000000 18 S 3.061730 1.643773 0.000000 19 O 3.792734 2.754498 1.450037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1631322 0.7208313 0.6048288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1524688976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000042 -0.000004 -0.000167 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611178676140E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001168028 -0.000211477 0.001797929 2 6 0.003461558 -0.001478338 -0.008776056 3 6 0.003801121 -0.001317218 -0.008021628 4 6 0.002412978 0.000128064 0.002480939 5 6 0.000049073 -0.000713572 0.002875521 6 6 -0.001189531 0.000958432 0.002188939 7 1 -0.000125910 -0.000048648 0.000211170 8 1 0.000121137 -0.000001507 0.000306934 9 1 0.000062424 0.000157214 0.000266209 10 1 -0.000022119 -0.000005571 0.000225858 11 6 0.012012296 0.004462997 -0.017030102 12 1 -0.000283247 -0.000699877 -0.000301197 13 1 0.000844179 0.000170153 -0.001463171 14 6 0.010972401 -0.002611635 -0.011091061 15 1 0.000279106 -0.000029580 -0.000539998 16 1 -0.000614773 0.000384456 -0.000093774 17 8 -0.006847248 0.012644338 0.011300360 18 16 -0.023786842 -0.018875622 0.021795799 19 8 -0.002314631 0.007087389 0.003867327 ------------------------------------------------------------------- Cartesian Forces: Max 0.023786842 RMS 0.006902402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 60 Step number 1 out of a maximum of 20 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.76883 # 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 -1.594834 -1.542894 0.168992 2 6 0 -0.641137 -0.600283 0.596832 3 6 0 -0.926012 0.775516 0.465315 4 6 0 -2.141444 1.196548 -0.096831 5 6 0 -3.059263 0.251996 -0.557727 6 6 0 -2.782190 -1.116885 -0.424350 7 1 0 -1.385878 -2.606181 0.268454 8 1 0 -2.348874 2.259641 -0.210386 9 1 0 -3.984429 0.573948 -1.031786 10 1 0 -3.496698 -1.850518 -0.796415 11 6 0 0.747458 -0.976632 0.931258 12 1 0 1.114605 -0.554462 1.878205 13 1 0 0.930170 -2.055581 0.987229 14 6 0 0.248878 1.689596 0.646598 15 1 0 0.048830 2.744644 0.385908 16 1 0 0.716002 1.636042 1.644161 17 8 0 1.237221 1.303803 -0.362612 18 16 0 1.853735 -0.227111 -0.502824 19 8 0 3.200867 -0.616774 -0.127201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407515 0.000000 3 C 2.431081 1.411125 0.000000 4 C 2.806063 2.441453 1.403763 0.000000 5 C 2.427818 2.811888 2.423107 1.395348 0.000000 6 C 1.394042 2.427714 2.796084 2.422767 1.402995 7 H 1.088179 2.164739 3.418495 3.894234 3.413498 8 H 3.895097 3.427409 2.164194 1.089077 2.157762 9 H 3.410726 3.899848 3.411137 2.158324 1.088263 10 H 2.154931 3.414447 3.885414 3.407453 2.160760 11 C 2.527456 1.477050 2.467312 3.758382 4.268223 12 H 3.352531 2.174086 2.815887 4.191499 4.899522 13 H 2.703332 2.176995 3.425334 4.602862 4.860799 14 C 3.751850 2.457265 1.499591 2.551358 3.802748 15 H 4.596919 3.421854 2.198656 2.725241 4.094385 16 H 4.197823 2.817778 2.196905 3.374790 4.584377 17 O 4.050534 2.841532 2.375737 3.390800 4.427656 18 S 3.751699 2.751888 3.109589 4.260644 4.936608 19 O 4.893279 3.909667 4.395529 5.641751 6.334773 6 7 8 9 10 6 C 0.000000 7 H 2.155845 0.000000 8 H 3.410934 4.983259 0.000000 9 H 2.161776 4.307704 2.488232 0.000000 10 H 1.089573 2.482042 4.307474 2.484213 0.000000 11 C 3.783617 2.765115 4.622130 5.352438 4.664910 12 H 4.561041 3.612930 4.927177 5.978420 5.486116 13 H 4.081092 2.486739 5.550455 5.928248 4.777090 14 C 4.267393 4.611846 2.794224 4.688553 5.352012 15 H 4.856192 5.541074 2.517892 4.794680 5.923189 16 H 4.908634 4.930205 3.636163 5.512058 5.988267 17 O 4.692463 4.750459 3.714415 5.314707 5.705078 18 S 4.721192 4.092668 4.891970 5.916557 5.598997 19 O 6.011271 5.015228 6.251425 7.339249 6.843051 11 12 13 14 15 11 C 0.000000 12 H 1.099879 0.000000 13 H 1.095741 1.755339 0.000000 14 C 2.727340 2.702247 3.821850 0.000000 15 H 3.825360 3.774510 4.917368 1.105036 0.000000 16 H 2.708373 2.238743 3.755730 1.102816 1.804804 17 O 2.667274 2.913665 3.633430 1.464296 2.012108 18 S 1.960158 2.514512 2.533087 2.751455 3.588712 19 O 2.696117 2.894482 2.910015 3.825225 4.636566 16 17 18 19 16 H 0.000000 17 O 2.099807 0.000000 18 S 3.061914 1.656335 0.000000 19 O 3.793080 2.756799 1.451791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1727475 0.7235834 0.6056833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276974078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= 0.000015 -0.000009 -0.000135 Rot= 1.000000 -0.000053 -0.000038 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640121589658E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-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=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001028793 -0.000458761 0.001082966 2 6 0.003754205 -0.001231160 -0.008424895 3 6 0.003741844 -0.001058919 -0.007146468 4 6 0.001874157 0.000066033 0.001774507 5 6 0.000069338 -0.000291216 0.002927638 6 6 -0.000842848 0.000579197 0.002523274 7 1 -0.000114882 -0.000057298 0.000230810 8 1 0.000073885 0.000004420 0.000330050 9 1 0.000006749 0.000113677 0.000331607 10 1 -0.000083673 0.000012089 0.000318888 11 6 0.008679667 0.002345009 -0.013372710 12 1 -0.000155626 -0.000642480 -0.000347808 13 1 0.000628829 0.000023003 -0.001201524 14 6 0.005176959 0.000017007 -0.005968760 15 1 0.000040095 0.000078030 -0.000303783 16 1 -0.000443017 0.000303034 -0.000064080 17 8 -0.000283668 0.009176184 0.006141218 18 16 -0.020541605 -0.016426377 0.017205706 19 8 -0.002609203 0.007448529 0.003963363 ------------------------------------------------------------------- Cartesian Forces: Max 0.020541605 RMS 0.005446834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 61 Step number 1 out of a maximum of 20 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26873 NET REACTION COORDINATE UP TO THIS POINT = 4.03756 # 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 -1.593422 -1.543657 0.170010 2 6 0 -0.635956 -0.601822 0.585284 3 6 0 -0.920884 0.774173 0.455817 4 6 0 -2.139096 1.196615 -0.094781 5 6 0 -3.059220 0.251723 -0.553562 6 6 0 -2.783256 -1.116253 -0.420591 7 1 0 -1.387609 -2.607240 0.272281 8 1 0 -2.348014 2.259770 -0.204844 9 1 0 -3.984863 0.575489 -1.025615 10 1 0 -3.498655 -1.850221 -0.790194 11 6 0 0.757551 -0.974864 0.914880 12 1 0 1.112769 -0.564580 1.873660 13 1 0 0.938568 -2.056168 0.969380 14 6 0 0.253856 1.690713 0.640207 15 1 0 0.048482 2.746389 0.381890 16 1 0 0.709772 1.640752 1.643832 17 8 0 1.239144 1.312244 -0.357614 18 16 0 1.843726 -0.235145 -0.495012 19 8 0 3.198063 -0.608694 -0.122877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405790 0.000000 3 C 2.430294 1.411137 0.000000 4 C 2.806593 2.440552 1.402019 0.000000 5 C 2.428068 2.810288 2.421628 1.396398 0.000000 6 C 1.395417 2.426380 2.794679 2.422901 1.401854 7 H 1.088130 2.164406 3.418402 3.894712 3.413205 8 H 3.895636 3.426975 2.163371 1.089063 2.158627 9 H 3.411640 3.898235 3.409118 2.158496 1.088335 10 H 2.155431 3.412547 3.883927 3.408109 2.160386 11 C 2.530896 1.479749 2.467187 3.758365 4.269495 12 H 3.344321 2.172404 2.817496 4.189415 4.895227 13 H 2.704188 2.177562 3.425221 4.602722 4.860867 14 C 3.754287 2.459777 1.501352 2.551580 3.804241 15 H 4.598395 3.423498 2.198811 2.722960 4.093438 16 H 4.197299 2.821462 2.195763 3.366910 4.578563 17 O 4.056845 2.840547 2.370002 3.390422 4.431595 18 S 3.737438 2.729526 3.092873 4.251234 4.927408 19 O 4.890631 3.898878 4.383256 5.634288 6.330830 6 7 8 9 10 6 C 0.000000 7 H 2.156605 0.000000 8 H 3.410793 4.983755 0.000000 9 H 2.161458 4.308135 2.487919 0.000000 10 H 1.089546 2.481621 4.307973 2.485134 0.000000 11 C 3.786924 2.771155 4.621815 5.353467 4.667849 12 H 4.554881 3.603993 4.926881 5.974228 5.478524 13 H 4.082577 2.490126 5.550473 5.928389 4.777809 14 C 4.269473 4.615428 2.794220 4.688861 5.354026 15 H 4.856203 5.543980 2.514806 4.791841 5.923240 16 H 4.905524 4.932099 3.626409 5.504573 5.985167 17 O 4.699071 4.760143 3.713334 5.317827 5.712709 18 S 4.710716 4.081311 4.886664 5.908563 5.588974 19 O 6.010194 5.017841 6.244500 7.335643 6.843444 11 12 13 14 15 11 C 0.000000 12 H 1.101712 0.000000 13 H 1.097705 1.752969 0.000000 14 C 2.726620 2.710256 3.823128 0.000000 15 H 3.825517 3.784257 4.919548 1.106055 0.000000 16 H 2.715714 2.253601 3.764897 1.103458 1.803395 17 O 2.661210 2.918394 3.632831 1.452473 2.005321 18 S 1.927370 2.500685 2.505968 2.743235 3.589067 19 O 2.677148 2.887309 2.897158 3.812864 4.629388 16 17 18 19 16 H 0.000000 17 O 2.096173 0.000000 18 S 3.062596 1.666977 0.000000 19 O 3.791156 2.753628 1.453359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1808484 0.7263772 0.6064703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6581231443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000042 -0.000032 -0.000060 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662441517728E-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=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000941628 -0.000579282 0.000374571 2 6 0.003428761 -0.000966952 -0.007667529 3 6 0.003413628 -0.000786971 -0.006167636 4 6 0.001444806 0.000016033 0.001134528 5 6 -0.000016616 -0.000089693 0.002886877 6 6 -0.000662840 0.000302436 0.002706952 7 1 -0.000086820 -0.000055410 0.000212196 8 1 0.000035692 0.000003344 0.000317382 9 1 -0.000051397 0.000069374 0.000388777 10 1 -0.000139506 0.000021232 0.000403891 11 6 0.005376578 0.000193676 -0.009312213 12 1 -0.000111139 -0.000597844 -0.000287220 13 1 0.000371110 -0.000120986 -0.000889500 14 6 0.002168737 0.001323024 -0.003262927 15 1 -0.000061640 0.000118635 -0.000190240 16 1 -0.000328424 0.000250239 -0.000039434 17 8 0.003422086 0.006723959 0.003537657 18 16 -0.016500377 -0.013403244 0.011817528 19 8 -0.002644269 0.007578428 0.004036338 ------------------------------------------------------------------- Cartesian Forces: Max 0.016500377 RMS 0.004228836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 62 Step number 1 out of a maximum of 20 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26878 NET REACTION COORDINATE UP TO THIS POINT = 4.30634 # 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 -1.591812 -1.544775 0.170091 2 6 0 -0.630311 -0.603366 0.572240 3 6 0 -0.915008 0.772940 0.445348 4 6 0 -2.136733 1.196630 -0.093211 5 6 0 -3.059417 0.251583 -0.548320 6 6 0 -2.784507 -1.115866 -0.415594 7 1 0 -1.389136 -2.608529 0.276291 8 1 0 -2.347552 2.259899 -0.198477 9 1 0 -3.986615 0.576620 -1.016601 10 1 0 -3.502290 -1.849766 -0.780692 11 6 0 0.764894 -0.976178 0.901027 12 1 0 1.110560 -0.576759 1.869526 13 1 0 0.943870 -2.059700 0.953172 14 6 0 0.256741 1.693450 0.635251 15 1 0 0.047053 2.749036 0.377949 16 1 0 0.703612 1.645876 1.643454 17 8 0 1.245112 1.320283 -0.353424 18 16 0 1.833706 -0.243314 -0.488620 19 8 0 3.194602 -0.598273 -0.117277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404442 0.000000 3 C 2.430151 1.411160 0.000000 4 C 2.807413 2.439697 1.400775 0.000000 5 C 2.428349 2.808407 2.420265 1.396991 0.000000 6 C 1.396249 2.424672 2.793535 2.423051 1.401109 7 H 1.088085 2.164273 3.418730 3.895468 3.413219 8 H 3.896476 3.426545 2.162809 1.089067 2.159276 9 H 3.412277 3.896352 3.407434 2.158500 1.088408 10 H 2.155675 3.410602 3.882756 3.408505 2.160046 11 C 2.532120 1.481110 2.467616 3.758862 4.270053 12 H 3.335858 2.171241 2.820087 4.188335 4.890893 13 H 2.703340 2.178087 3.425954 4.603121 4.860331 14 C 3.757608 2.462965 1.502131 2.550727 3.804829 15 H 4.600641 3.425664 2.198877 2.720456 4.092115 16 H 4.197621 2.825940 2.194858 3.359373 4.572561 17 O 4.065803 2.841564 2.367221 3.394094 4.439490 18 S 3.723153 2.706739 3.075792 4.241954 4.918448 19 O 4.887556 3.886569 4.368714 5.625424 6.326200 6 7 8 9 10 6 C 0.000000 7 H 2.157269 0.000000 8 H 3.410844 4.984532 0.000000 9 H 2.161199 4.308555 2.487826 0.000000 10 H 1.089550 2.481604 4.308333 2.485472 0.000000 11 C 3.788304 2.773934 4.622599 5.354000 4.669068 12 H 4.547961 3.593740 4.927657 5.970025 5.470154 13 H 4.082296 2.490441 5.551459 5.927889 4.776892 14 C 4.271501 4.620042 2.792546 4.688496 5.356266 15 H 4.856430 5.547655 2.511107 4.789013 5.923620 16 H 4.902435 4.934439 3.616537 5.497038 5.982107 17 O 4.709194 4.771935 3.716735 5.325768 5.724473 18 S 4.700486 4.070140 4.881924 5.901457 5.580219 19 O 6.008880 5.020625 6.236282 7.332055 6.845051 11 12 13 14 15 11 C 0.000000 12 H 1.103182 0.000000 13 H 1.099442 1.751172 0.000000 14 C 2.730525 2.721449 3.828754 0.000000 15 H 3.829638 3.796940 4.925354 1.106542 0.000000 16 H 2.725824 2.270863 3.776971 1.103825 1.802646 17 O 2.660449 2.925470 3.636238 1.446930 2.002894 18 S 1.900149 2.488971 2.483915 2.738788 3.591271 19 O 2.661435 2.879424 2.889191 3.801226 4.621341 16 17 18 19 16 H 0.000000 17 O 2.094458 0.000000 18 S 3.064619 1.676173 0.000000 19 O 3.787006 2.745385 1.454624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1870647 0.7290510 0.6071240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8355516827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000124 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679783986641E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000793217 -0.000599076 -0.000234801 2 6 0.002652517 -0.000761330 -0.006478070 3 6 0.002957216 -0.000536267 -0.005246558 4 6 0.001155321 -0.000016573 0.000612815 5 6 -0.000191087 -0.000043512 0.002800996 6 6 -0.000697405 0.000109328 0.002695619 7 1 -0.000052444 -0.000047916 0.000149544 8 1 0.000017350 -0.000002495 0.000262242 9 1 -0.000098801 0.000037005 0.000429087 10 1 -0.000180743 0.000023339 0.000453872 11 6 0.002650234 -0.001487112 -0.005698166 12 1 -0.000123517 -0.000549560 -0.000181334 13 1 0.000139123 -0.000219056 -0.000599442 14 6 0.001170236 0.001523194 -0.002287402 15 1 -0.000059556 0.000109488 -0.000176851 16 1 -0.000258570 0.000213916 -0.000038263 17 8 0.004918641 0.004997571 0.002715684 18 16 -0.012358695 -0.010224657 0.006833480 19 8 -0.002433037 0.007473713 0.003987548 ------------------------------------------------------------------- Cartesian Forces: Max 0.012358695 RMS 0.003230433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 63 Step number 1 out of a maximum of 20 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 4.57513 # 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 -1.590264 -1.546172 0.168983 2 6 0 -0.625144 -0.604958 0.558810 3 6 0 -0.908668 0.771859 0.434107 4 6 0 -2.134289 1.196581 -0.092309 5 6 0 -3.060143 0.251446 -0.541893 6 6 0 -2.786389 -1.115738 -0.409497 7 1 0 -1.390217 -2.609979 0.279204 8 1 0 -2.347174 2.259941 -0.192425 9 1 0 -3.990000 0.577430 -1.004387 10 1 0 -3.507905 -1.849246 -0.768023 11 6 0 0.768845 -0.980810 0.890712 12 1 0 1.107139 -0.590773 1.866717 13 1 0 0.945218 -2.066206 0.939692 14 6 0 0.259171 1.696654 0.630320 15 1 0 0.045986 2.751753 0.372647 16 1 0 0.697327 1.651380 1.642760 17 8 0 1.254209 1.327785 -0.348900 18 16 0 1.824434 -0.251007 -0.484324 19 8 0 3.190785 -0.585449 -0.110414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403319 0.000000 3 C 2.430665 1.411227 0.000000 4 C 2.808368 2.438651 1.399875 0.000000 5 C 2.428440 2.806100 2.419143 1.397359 0.000000 6 C 1.396649 2.422704 2.792942 2.423358 1.400593 7 H 1.088050 2.164168 3.419460 3.896352 3.413298 8 H 3.897438 3.425988 2.162460 1.089072 2.159747 9 H 3.412509 3.894083 3.406123 2.158448 1.088485 10 H 2.155732 3.408673 3.882183 3.408882 2.159753 11 C 2.530993 1.481428 2.468681 3.759728 4.269891 12 H 3.327322 2.170628 2.823581 4.187991 4.886407 13 H 2.700574 2.178613 3.427408 4.603713 4.858964 14 C 3.761538 2.466688 1.502529 2.549690 3.805333 15 H 4.603363 3.428204 2.198891 2.718150 4.090960 16 H 4.198742 2.831067 2.193996 3.351919 4.566302 17 O 4.076623 2.844539 2.366472 3.400731 4.450774 18 S 3.710044 2.685859 3.059349 4.233282 4.910689 19 O 4.884617 3.874217 4.352506 5.615370 6.321446 6 7 8 9 10 6 C 0.000000 7 H 2.157861 0.000000 8 H 3.411046 4.985411 0.000000 9 H 2.160877 4.308835 2.487770 0.000000 10 H 1.089569 2.481935 4.308599 2.485366 0.000000 11 C 3.787934 2.773028 4.624417 5.354076 4.668638 12 H 4.540518 3.582481 4.929393 5.965632 5.461157 13 H 4.080270 2.487206 5.553115 5.926605 4.774272 14 C 4.273899 4.625024 2.790562 4.688325 5.359071 15 H 4.857117 5.551538 2.507668 4.786761 5.924565 16 H 4.899488 4.937237 3.606555 5.489244 5.979151 17 O 4.722384 4.784714 3.723354 5.338017 5.739941 18 S 4.691807 4.059766 4.877744 5.896136 5.573930 19 O 6.008101 5.023555 6.226714 7.329063 6.848510 11 12 13 14 15 11 C 0.000000 12 H 1.104154 0.000000 13 H 1.100723 1.749999 0.000000 14 C 2.737953 2.734968 3.837381 0.000000 15 H 3.837049 3.811924 4.933852 1.106832 0.000000 16 H 2.738451 2.290273 3.791596 1.104113 1.802291 17 O 2.664925 2.934527 3.643504 1.443965 2.002029 18 S 1.880852 2.481400 2.468965 2.736030 3.593584 19 O 2.650350 2.872396 2.887548 3.788277 4.610860 16 17 18 19 16 H 0.000000 17 O 2.093213 0.000000 18 S 3.068213 1.684067 0.000000 19 O 3.780788 2.732703 1.455533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917151 0.7314036 0.6075733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9611264668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000212 -0.000132 0.000111 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693474406241E-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516358 -0.000562830 -0.000661659 2 6 0.001759510 -0.000649334 -0.005070875 3 6 0.002460913 -0.000382793 -0.004424260 4 6 0.000961958 -0.000049664 0.000195051 5 6 -0.000415538 -0.000038970 0.002700934 6 6 -0.000892660 -0.000013150 0.002519579 7 1 -0.000027147 -0.000042082 0.000061877 8 1 0.000020752 -0.000007976 0.000176860 9 1 -0.000128824 0.000022868 0.000449070 10 1 -0.000203733 0.000025159 0.000454887 11 6 0.000863882 -0.002339833 -0.003231695 12 1 -0.000141133 -0.000482457 -0.000097753 13 1 -0.000013976 -0.000251288 -0.000389114 14 6 0.000964399 0.001196578 -0.001984922 15 1 -0.000018432 0.000075408 -0.000199155 16 1 -0.000212560 0.000177523 -0.000048351 17 8 0.005311583 0.003601564 0.002498513 18 16 -0.008760505 -0.007424609 0.003286433 19 8 -0.002044848 0.007145885 0.003764580 ------------------------------------------------------------------- Cartesian Forces: Max 0.008760505 RMS 0.002496312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 64 Step number 1 out of a maximum of 20 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 4.84393 # 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 -1.589267 -1.547748 0.166738 2 6 0 -0.621177 -0.606722 0.546221 3 6 0 -0.902285 0.770800 0.422524 4 6 0 -2.131766 1.196423 -0.092253 5 6 0 -3.061698 0.251323 -0.534314 6 6 0 -2.789354 -1.115816 -0.402648 7 1 0 -1.390990 -2.611562 0.279849 8 1 0 -2.346327 2.259849 -0.188066 9 1 0 -3.995081 0.578256 -0.989167 10 1 0 -3.515474 -1.848636 -0.753241 11 6 0 0.769864 -0.987781 0.883398 12 1 0 1.102589 -0.605574 1.865005 13 1 0 0.943261 -2.074619 0.928732 14 6 0 0.261845 1.699413 0.624868 15 1 0 0.046052 2.753815 0.365433 16 1 0 0.690956 1.656823 1.641603 17 8 0 1.265592 1.334273 -0.343731 18 16 0 1.816496 -0.257799 -0.481980 19 8 0 3.187084 -0.570627 -0.102616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402404 0.000000 3 C 2.431674 1.411343 0.000000 4 C 2.809245 2.437388 1.399205 0.000000 5 C 2.428206 2.803559 2.418359 1.397643 0.000000 6 C 1.396772 2.420851 2.793073 2.423884 1.400206 7 H 1.088030 2.164013 3.420462 3.897174 3.413245 8 H 3.898310 3.425280 2.162254 1.089078 2.160050 9 H 3.412323 3.891634 3.405191 2.158362 1.088567 10 H 2.155729 3.407038 3.882348 3.409390 2.159553 11 C 2.528372 1.481178 2.470039 3.760598 4.269210 12 H 3.319321 2.170382 2.827486 4.187971 4.881833 13 H 2.696652 2.179106 3.429096 4.604120 4.856976 14 C 3.765708 2.470661 1.502818 2.548849 3.806127 15 H 4.606213 3.430902 2.198852 2.716217 4.090247 16 H 4.200467 2.836404 2.193082 3.344545 4.559875 17 O 4.088624 2.849451 2.367349 3.409441 4.464812 18 S 3.699193 2.668557 3.044325 4.225567 4.904969 19 O 4.882710 3.863308 4.335682 5.604707 6.317377 6 7 8 9 10 6 C 0.000000 7 H 2.158352 0.000000 8 H 3.411367 4.986207 0.000000 9 H 2.160477 4.308901 2.487550 0.000000 10 H 1.089583 2.482492 4.308825 2.485052 0.000000 11 C 3.786599 2.769517 4.626638 5.353846 4.667310 12 H 4.533190 3.571365 4.931609 5.961039 5.452240 13 H 4.077290 2.481549 5.554839 5.924804 4.770789 14 C 4.276811 4.629839 2.788818 4.688658 5.362459 15 H 4.858345 5.555150 2.504763 4.785264 5.926083 16 H 4.896840 4.940444 3.596723 5.481167 5.976418 17 O 4.738037 4.797488 3.731873 5.353768 5.758229 18 S 4.685759 4.050747 4.873810 5.893271 5.570840 19 O 6.008749 5.026973 6.215909 7.327305 6.854262 11 12 13 14 15 11 C 0.000000 12 H 1.104691 0.000000 13 H 1.101516 1.749310 0.000000 14 C 2.746986 2.749137 3.847074 0.000000 15 H 3.846003 3.827594 4.943285 1.107085 0.000000 16 H 2.752278 2.310366 3.807296 1.104401 1.802194 17 O 2.672738 2.944162 3.652890 1.441880 2.001323 18 S 1.868843 2.477691 2.460383 2.733629 3.594774 19 O 2.643709 2.866684 2.891438 3.773505 4.597507 16 17 18 19 16 H 0.000000 17 O 2.091841 0.000000 18 S 3.072820 1.690355 0.000000 19 O 3.772863 2.716415 1.456122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1957331 0.7332318 0.6077518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0423511841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000278 -0.000172 0.000135 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704621925063E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-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=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162993 -0.000502609 -0.000869525 2 6 0.001018526 -0.000613061 -0.003794885 3 6 0.001974696 -0.000342519 -0.003692188 4 6 0.000809379 -0.000091058 -0.000126262 5 6 -0.000644936 -0.000008195 0.002577681 6 6 -0.001131000 -0.000058520 0.002267464 7 1 -0.000020325 -0.000040016 -0.000017552 8 1 0.000036697 -0.000009718 0.000086077 9 1 -0.000142562 0.000023319 0.000448434 10 1 -0.000210954 0.000029476 0.000418615 11 6 -0.000033357 -0.002443856 -0.001961016 12 1 -0.000138548 -0.000400850 -0.000058681 13 1 -0.000082179 -0.000234158 -0.000268192 14 6 0.000908128 0.000751157 -0.001827745 15 1 0.000017976 0.000037011 -0.000212862 16 1 -0.000178504 0.000137819 -0.000059359 17 8 0.005165403 0.002454253 0.002324914 18 16 -0.005949947 -0.005309321 0.001353212 19 8 -0.001561482 0.006620846 0.003411871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620846 RMS 0.001989136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 65 Step number 1 out of a maximum of 20 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.11286 # 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 -1.589252 -1.549413 0.163686 2 6 0 -0.618581 -0.608791 0.534942 3 6 0 -0.896231 0.769546 0.410981 4 6 0 -2.129234 1.196116 -0.093101 5 6 0 -3.064295 0.251343 -0.525721 6 6 0 -2.793658 -1.115943 -0.395306 7 1 0 -1.391971 -2.613286 0.277968 8 1 0 -2.344575 2.259637 -0.186231 9 1 0 -4.001734 0.579473 -0.971470 10 1 0 -3.524782 -1.847796 -0.737422 11 6 0 0.769034 -0.995730 0.877624 12 1 0 1.097461 -0.620117 1.863543 13 1 0 0.939444 -2.083646 0.919166 14 6 0 0.264789 1.701264 0.618867 15 1 0 0.047221 2.754862 0.356596 16 1 0 0.684548 1.661735 1.639950 17 8 0 1.278404 1.339454 -0.338083 18 16 0 1.810166 -0.263630 -0.480900 19 8 0 3.183966 -0.554421 -0.094250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401714 0.000000 3 C 2.432900 1.411477 0.000000 4 C 2.809884 2.436021 1.398698 0.000000 5 C 2.427705 2.801134 2.417943 1.397890 0.000000 6 C 1.396768 2.419406 2.793814 2.424542 1.399901 7 H 1.088029 2.163832 3.421550 3.897793 3.413016 8 H 3.898950 3.424474 2.162114 1.089092 2.160207 9 H 3.411862 3.889341 3.404622 2.158249 1.088648 10 H 2.155761 3.405885 3.883116 3.410001 2.159456 11 C 2.525428 1.480753 2.471247 3.761177 4.268369 12 H 3.312331 2.170279 2.831237 4.187925 4.877319 13 H 2.692668 2.179511 3.430547 4.604162 4.854873 14 C 3.769823 2.474619 1.503091 2.548219 3.807250 15 H 4.608909 3.433549 2.198759 2.714567 4.089941 16 H 4.202499 2.841563 2.192084 3.337310 4.553369 17 O 4.101314 2.855938 2.369584 3.419438 4.480873 18 S 3.691175 2.655162 3.031087 4.219019 4.901793 19 O 4.882638 3.854634 4.319277 5.594146 6.314759 6 7 8 9 10 6 C 0.000000 7 H 2.158717 0.000000 8 H 3.411734 4.986814 0.000000 9 H 2.160057 4.308789 2.487113 0.000000 10 H 1.089585 2.483118 4.309026 2.484733 0.000000 11 C 3.785179 2.765144 4.628581 5.353563 4.665967 12 H 4.526483 3.561467 4.933778 5.956350 5.444020 13 H 4.074351 2.475309 5.556149 5.923002 4.767518 14 C 4.280105 4.634265 2.787246 4.689436 5.366209 15 H 4.859946 5.558280 2.502118 4.784361 5.927946 16 H 4.894455 4.943960 3.587201 5.472847 5.973875 17 O 4.755411 4.809842 3.741093 5.372021 5.778290 18 S 4.682837 4.043569 4.869865 5.893188 5.571092 19 O 6.011483 5.031568 6.204204 7.327313 6.862492 11 12 13 14 15 11 C 0.000000 12 H 1.104982 0.000000 13 H 1.101965 1.748924 0.000000 14 C 2.755902 2.762494 3.856278 0.000000 15 H 3.854792 3.842444 4.952141 1.107335 0.000000 16 H 2.765936 2.329665 3.822614 1.104704 1.802252 17 O 2.681508 2.952933 3.662400 1.440165 2.000443 18 S 1.861589 2.476175 2.455768 2.731024 3.594534 19 O 2.640301 2.861952 2.898865 3.757426 4.581898 16 17 18 19 16 H 0.000000 17 O 2.090250 0.000000 18 S 3.077671 1.695006 0.000000 19 O 3.763760 2.697662 1.456497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2001696 0.7344270 0.6076169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0907690331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000320 -0.000190 0.000113 Rot= 1.000000 -0.000024 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713919290804E-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=1.86D-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=4.34D-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=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172883 -0.000432527 -0.000896602 2 6 0.000508323 -0.000610315 -0.002852213 3 6 0.001530314 -0.000365833 -0.003060195 4 6 0.000661483 -0.000126975 -0.000343489 5 6 -0.000832929 0.000055772 0.002412808 6 6 -0.001320095 -0.000036432 0.002022099 7 1 -0.000029401 -0.000038020 -0.000067248 8 1 0.000052218 -0.000008891 0.000012322 9 1 -0.000143782 0.000030344 0.000429693 10 1 -0.000208463 0.000034997 0.000369946 11 6 -0.000373638 -0.002166563 -0.001436312 12 1 -0.000123579 -0.000321848 -0.000049596 13 1 -0.000096265 -0.000197428 -0.000207631 14 6 0.000815429 0.000366034 -0.001669424 15 1 0.000036306 0.000005363 -0.000208023 16 1 -0.000152428 0.000100068 -0.000066982 17 8 0.004686147 0.001582559 0.002085318 18 16 -0.003782236 -0.003815544 0.000509555 19 8 -0.001054521 0.005945238 0.003015974 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945238 RMS 0.001617968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 66 Step number 1 out of a maximum of 20 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 5.38191 # 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 -1.590450 -1.551097 0.160214 2 6 0 -0.617163 -0.611248 0.524678 3 6 0 -0.890734 0.767933 0.399616 4 6 0 -2.126819 1.195669 -0.094763 5 6 0 -3.068019 0.251654 -0.516286 6 6 0 -2.799381 -1.115924 -0.387501 7 1 0 -1.393766 -2.615133 0.274127 8 1 0 -2.341855 2.259366 -0.186943 9 1 0 -4.009770 0.581334 -0.951863 10 1 0 -3.535688 -1.846570 -0.720954 11 6 0 0.767266 -1.003800 0.872150 12 1 0 1.092073 -0.633968 1.861668 13 1 0 0.934918 -2.092542 0.909887 14 6 0 0.267768 1.702110 0.612440 15 1 0 0.049062 2.754852 0.346683 16 1 0 0.678034 1.665858 1.637836 17 8 0 1.291815 1.343333 -0.332212 18 16 0 1.805607 -0.268611 -0.480436 19 8 0 3.181800 -0.537408 -0.085502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401227 0.000000 3 C 2.434094 1.411603 0.000000 4 C 2.810236 2.434691 1.398311 0.000000 5 C 2.427092 2.799089 2.417848 1.398107 0.000000 6 C 1.396739 2.418438 2.794889 2.425180 1.399651 7 H 1.088041 2.163664 3.422561 3.898161 3.412674 8 H 3.899327 3.423652 2.161984 1.089122 2.160252 9 H 3.411317 3.887442 3.404365 2.158132 1.088720 10 H 2.155856 3.405203 3.884209 3.410608 2.159432 11 C 2.522937 1.480364 2.472103 3.761424 4.267708 12 H 3.306357 2.170149 2.834510 4.187656 4.872920 13 H 2.689360 2.179811 3.431574 4.603900 4.853116 14 C 3.773703 2.478393 1.503365 2.547679 3.808585 15 H 4.611287 3.436011 2.198605 2.713003 4.089854 16 H 4.204543 2.846379 2.191003 3.330192 4.546771 17 O 4.114324 2.863363 2.372800 3.430051 4.498200 18 S 3.686245 2.645273 3.019797 4.213886 4.901448 19 O 4.884906 3.848362 4.304043 5.584360 6.314145 6 7 8 9 10 6 C 0.000000 7 H 2.158965 0.000000 8 H 3.412058 4.987203 0.000000 9 H 2.159684 4.308588 2.486531 0.000000 10 H 1.089579 2.483688 4.309189 2.484510 0.000000 11 C 3.784212 2.761175 4.629963 5.353480 4.665153 12 H 4.520448 3.553125 4.935590 5.951614 5.436590 13 H 4.072098 2.469830 5.556922 5.921627 4.765130 14 C 4.283527 4.638290 2.785620 4.690471 5.370041 15 H 4.861642 5.560913 2.499349 4.783777 5.929870 16 H 4.892108 4.947620 3.577960 5.464270 5.971306 17 O 4.773771 4.821768 3.750170 5.391792 5.799258 18 S 4.683213 4.038752 4.866029 5.896037 5.574696 19 O 6.016677 5.038063 6.192172 7.329450 6.873307 11 12 13 14 15 11 C 0.000000 12 H 1.105179 0.000000 13 H 1.102221 1.748720 0.000000 14 C 2.763855 2.774402 3.864317 0.000000 15 H 3.862563 3.855795 4.959755 1.107577 0.000000 16 H 2.778725 2.347494 3.836857 1.105020 1.802385 17 O 2.689735 2.960191 3.670889 1.438667 1.999430 18 S 1.856917 2.475493 2.453125 2.728198 3.593175 19 O 2.639051 2.857928 2.908216 3.740875 4.565064 16 17 18 19 16 H 0.000000 17 O 2.088502 0.000000 18 S 3.082315 1.698327 0.000000 19 O 3.754080 2.677703 1.456754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2056735 0.7349537 0.6071376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141803578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000354 -0.000194 0.000074 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721745299983E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-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=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-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 -0.000437764 -0.000358203 -0.000813923 2 6 0.000194674 -0.000607513 -0.002236947 3 6 0.001143970 -0.000400078 -0.002540715 4 6 0.000504702 -0.000143324 -0.000458087 5 6 -0.000951327 0.000133425 0.002204479 6 6 -0.001428193 0.000022766 0.001820744 7 1 -0.000045942 -0.000033827 -0.000086097 8 1 0.000059419 -0.000007861 -0.000034298 9 1 -0.000135802 0.000037874 0.000397145 10 1 -0.000200551 0.000040683 0.000326540 11 6 -0.000449853 -0.001801863 -0.001247929 12 1 -0.000108021 -0.000257303 -0.000052314 13 1 -0.000087553 -0.000159994 -0.000178168 14 6 0.000668708 0.000088551 -0.001489053 15 1 0.000039420 -0.000016291 -0.000189726 16 1 -0.000132725 0.000067976 -0.000070234 17 8 0.004003024 0.000962131 0.001792612 18 16 -0.002059210 -0.002739013 0.000213505 19 8 -0.000576976 0.005171863 0.002642467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171863 RMS 0.001325766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 67 Step number 1 out of a maximum of 20 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 5.65101 # 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 -1.592932 -1.552738 0.156646 2 6 0 -0.616636 -0.614104 0.514872 3 6 0 -0.885933 0.765899 0.388396 4 6 0 -2.124696 1.195144 -0.097050 5 6 0 -3.072849 0.252371 -0.506196 6 6 0 -2.806502 -1.115600 -0.379109 7 1 0 -1.396834 -2.617047 0.269186 8 1 0 -2.338431 2.259108 -0.189663 9 1 0 -4.018957 0.583942 -0.930905 10 1 0 -3.548152 -1.844838 -0.703660 11 6 0 0.765093 -1.011683 0.866221 12 1 0 1.086446 -0.647225 1.859051 13 1 0 0.930277 -2.101088 0.900074 14 6 0 0.270490 1.702023 0.605732 15 1 0 0.051100 2.753908 0.336216 16 1 0 0.671284 1.669076 1.635317 17 8 0 1.305054 1.346042 -0.326392 18 16 0 1.803011 -0.272805 -0.480177 19 8 0 3.180863 -0.520148 -0.076384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400898 0.000000 3 C 2.435084 1.411710 0.000000 4 C 2.810336 2.433530 1.398013 0.000000 5 C 2.426506 2.797559 2.417976 1.398290 0.000000 6 C 1.396737 2.417894 2.796012 2.425685 1.399441 7 H 1.088060 2.163528 3.423384 3.898296 3.412302 8 H 3.899470 3.422907 2.161845 1.089165 2.160221 9 H 3.410831 3.886049 3.404336 2.158033 1.088778 10 H 2.155999 3.404895 3.885350 3.411112 2.159442 11 C 2.521214 1.480098 2.472651 3.761496 4.267453 12 H 3.301092 2.169886 2.837257 4.187133 4.868614 13 H 2.686998 2.180010 3.432208 4.603505 4.851946 14 C 3.777233 2.481873 1.503621 2.547105 3.809959 15 H 4.613273 3.438210 2.198393 2.711375 4.089792 16 H 4.206332 2.850797 2.189855 3.323133 4.540007 17 O 4.127297 2.871026 2.376533 3.440719 4.516024 18 S 3.684590 2.638428 3.010605 4.210527 4.904131 19 O 4.889751 3.844400 4.290544 5.575984 6.315888 6 7 8 9 10 6 C 0.000000 7 H 2.159119 0.000000 8 H 3.412276 4.987388 0.000000 9 H 2.159391 4.308374 2.485918 0.000000 10 H 1.089572 2.484131 4.309291 2.484405 0.000000 11 C 3.783905 2.758183 4.630855 5.353767 4.665057 12 H 4.514840 3.546062 4.936981 5.946829 5.429665 13 H 4.070751 2.465701 5.557273 5.920878 4.763817 14 C 4.286815 4.641940 2.783786 4.691558 5.373709 15 H 4.863195 5.563108 2.496244 4.783274 5.931645 16 H 4.889512 4.951190 3.568903 5.455399 5.968420 17 O 4.792426 4.833321 3.758639 5.412146 5.820451 18 S 4.687017 4.036834 4.862769 5.901905 5.581772 19 O 6.024512 5.046951 6.180591 7.333937 6.886793 11 12 13 14 15 11 C 0.000000 12 H 1.105355 0.000000 13 H 1.102377 1.748641 0.000000 14 C 2.770684 2.784881 3.871126 0.000000 15 H 3.869155 3.867644 4.966072 1.107805 0.000000 16 H 2.790480 2.363824 3.849909 1.105335 1.802540 17 O 2.696804 2.965985 3.677959 1.437325 1.998383 18 S 1.853645 2.475004 2.451403 2.725393 3.591194 19 O 2.639328 2.854582 2.918557 3.724728 4.548087 16 17 18 19 16 H 0.000000 17 O 2.086700 0.000000 18 S 3.086587 1.700669 0.000000 19 O 3.744410 2.657787 1.456950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2124742 0.7348039 0.6062857 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1151429053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728345841891E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=9.11D-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=4.84D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618594 -0.000283408 -0.000682229 2 6 0.000017611 -0.000588234 -0.001854033 3 6 0.000819672 -0.000417213 -0.002124205 4 6 0.000342877 -0.000139546 -0.000486464 5 6 -0.000998791 0.000203847 0.001968335 6 6 -0.001458845 0.000088571 0.001664189 7 1 -0.000062307 -0.000028029 -0.000083800 8 1 0.000057151 -0.000007393 -0.000055393 9 1 -0.000122005 0.000043054 0.000355895 10 1 -0.000188637 0.000045909 0.000293572 11 6 -0.000421944 -0.001475377 -0.001190388 12 1 -0.000095661 -0.000210400 -0.000057982 13 1 -0.000073068 -0.000128605 -0.000164812 14 6 0.000494485 -0.000089035 -0.001298016 15 1 0.000033972 -0.000028630 -0.000164827 16 1 -0.000117242 0.000042191 -0.000069814 17 8 0.003236073 0.000537869 0.001468827 18 16 -0.000679316 -0.001918612 0.000152035 19 8 -0.000165431 0.004353042 0.002329111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353042 RMS 0.001091423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 68 Step number 1 out of a maximum of 20 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 5.92010 # 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 -1.596660 -1.554275 0.153227 2 6 0 -0.616745 -0.617294 0.505034 3 6 0 -0.881926 0.763473 0.377276 4 6 0 -2.123060 1.194614 -0.099708 5 6 0 -3.078687 0.253544 -0.495653 6 6 0 -2.814918 -1.114877 -0.369992 7 1 0 -1.401398 -2.618948 0.263934 8 1 0 -2.334739 2.258924 -0.193614 9 1 0 -4.029032 0.587275 -0.909168 10 1 0 -3.562106 -1.842552 -0.685202 11 6 0 0.762795 -1.019337 0.859379 12 1 0 1.080532 -0.660262 1.855532 13 1 0 0.925759 -2.109304 0.889033 14 6 0 0.272699 1.701146 0.598883 15 1 0 0.052963 2.752217 0.325644 16 1 0 0.664236 1.671323 1.632440 17 8 0 1.317428 1.347734 -0.320940 18 16 0 1.802573 -0.276186 -0.479895 19 8 0 3.181324 -0.503259 -0.066783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400691 0.000000 3 C 2.435775 1.411793 0.000000 4 C 2.810244 2.432634 1.397788 0.000000 5 C 2.426039 2.796586 2.418221 1.398431 0.000000 6 C 1.396776 2.417690 2.796975 2.425999 1.399264 7 H 1.088077 2.163430 3.423956 3.898242 3.411962 8 H 3.899430 3.422315 2.161702 1.089212 2.160147 9 H 3.410478 3.885184 3.404447 2.157966 1.088819 10 H 2.156164 3.404860 3.886334 3.411457 2.159455 11 C 2.520285 1.479977 2.473044 3.761594 4.267708 12 H 3.296128 2.169433 2.839631 4.186470 4.864382 13 H 2.685528 2.180107 3.432560 4.603127 4.851391 14 C 3.780327 2.484971 1.503828 2.546422 3.811213 15 H 4.614852 3.440100 2.198132 2.709636 4.089636 16 H 4.207637 2.854773 2.188664 3.316114 4.533029 17 O 4.139855 2.878298 2.380342 3.450993 4.533609 18 S 3.686345 2.634301 3.003693 4.209322 4.909946 19 O 4.897159 3.842565 4.279229 5.569591 6.320160 6 7 8 9 10 6 C 0.000000 7 H 2.159198 0.000000 8 H 3.412362 4.987396 0.000000 9 H 2.159191 4.308190 2.485369 0.000000 10 H 1.089568 2.484413 4.309316 2.484400 0.000000 11 C 3.784246 2.756274 4.631470 5.354491 4.665639 12 H 4.509342 3.539719 4.938089 5.942017 5.422843 13 H 4.070220 2.462954 5.557372 5.920728 4.763433 14 C 4.289764 4.645213 2.781708 4.692527 5.377024 15 H 4.864469 5.564925 2.492807 4.782721 5.933164 16 H 4.886427 4.954401 3.560000 5.446256 5.964961 17 O 4.810733 4.844447 3.766272 5.432214 5.841273 18 S 4.694327 4.038224 4.860668 5.910792 5.592445 19 O 6.034976 5.058345 6.170307 7.340852 6.902897 11 12 13 14 15 11 C 0.000000 12 H 1.105537 0.000000 13 H 1.102481 1.748656 0.000000 14 C 2.776523 2.794282 3.876880 0.000000 15 H 3.874707 3.878333 4.971273 1.108013 0.000000 16 H 2.801248 2.378942 3.861889 1.105637 1.802693 17 O 2.702554 2.970724 3.683552 1.436118 1.997377 18 S 1.851234 2.474485 2.450120 2.722887 3.589046 19 O 2.640718 2.851889 2.929255 3.709799 4.531971 16 17 18 19 16 H 0.000000 17 O 2.084962 0.000000 18 S 3.090398 1.702277 0.000000 19 O 3.735224 2.639106 1.457113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205405 0.7339905 0.6050459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0937844501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733927560643E-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=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721497 -0.000212372 -0.000541789 2 6 -0.000075851 -0.000549296 -0.001607983 3 6 0.000556029 -0.000409474 -0.001786430 4 6 0.000188613 -0.000123730 -0.000453018 5 6 -0.000990940 0.000253250 0.001728826 6 6 -0.001426264 0.000140917 0.001537021 7 1 -0.000073904 -0.000021823 -0.000071235 8 1 0.000048182 -0.000007145 -0.000058452 9 1 -0.000106052 0.000045136 0.000311405 10 1 -0.000172949 0.000049989 0.000268676 11 6 -0.000360988 -0.001214442 -0.001183343 12 1 -0.000085743 -0.000179243 -0.000064267 13 1 -0.000059354 -0.000103679 -0.000161126 14 6 0.000325041 -0.000190628 -0.001113740 15 1 0.000025398 -0.000033767 -0.000138565 16 1 -0.000103428 0.000022200 -0.000066799 17 8 0.002488572 0.000260330 0.001132750 18 16 0.000388748 -0.001268616 0.000172100 19 8 0.000156386 0.003542394 0.002095972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542394 RMS 0.000909677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 69 Step number 1 out of a maximum of 20 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 6.18917 # 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 -1.601477 -1.555650 0.150123 2 6 0 -0.617299 -0.620691 0.494894 3 6 0 -0.878784 0.760760 0.366313 4 6 0 -2.122087 1.194144 -0.102446 5 6 0 -3.085370 0.255147 -0.484859 6 6 0 -2.824411 -1.113749 -0.360118 7 1 0 -1.407396 -2.620750 0.258931 8 1 0 -2.331241 2.258851 -0.198012 9 1 0 -4.039701 0.591199 -0.887221 10 1 0 -3.577297 -1.839761 -0.665447 11 6 0 0.760528 -1.026774 0.851339 12 1 0 1.074369 -0.673505 1.851011 13 1 0 0.921443 -2.117249 0.876167 14 6 0 0.274240 1.699641 0.592020 15 1 0 0.054415 2.749993 0.315358 16 1 0 0.657000 1.672568 1.629227 17 8 0 1.328379 1.348584 -0.316227 18 16 0 1.804383 -0.278677 -0.479494 19 8 0 3.183189 -0.487408 -0.056495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400579 0.000000 3 C 2.436140 1.411848 0.000000 4 C 2.810016 2.432042 1.397627 0.000000 5 C 2.425721 2.796137 2.418504 1.398523 0.000000 6 C 1.396850 2.417746 2.797669 2.426112 1.399119 7 H 1.088092 2.163369 3.424262 3.898050 3.411686 8 H 3.899252 3.421911 2.161567 1.089256 2.160051 9 H 3.410276 3.884811 3.404629 2.157929 1.088841 10 H 2.156324 3.405012 3.887057 3.411625 2.159454 11 C 2.520016 1.479987 2.473433 3.761868 4.268451 12 H 3.291102 2.168774 2.841875 4.185862 4.860258 13 H 2.684709 2.180087 3.432740 4.602834 4.851309 14 C 3.782923 2.487613 1.503963 2.545623 3.812245 15 H 4.616042 3.441648 2.197841 2.707838 4.089358 16 H 4.208309 2.858249 2.187460 3.309216 4.525901 17 O 4.151640 2.884722 2.383897 3.460530 4.550299 18 S 3.691471 2.632669 2.999200 4.210526 4.918808 19 O 4.906818 3.842590 4.270399 5.565580 6.326903 6 7 8 9 10 6 C 0.000000 7 H 2.159214 0.000000 8 H 3.412319 4.987262 0.000000 9 H 2.159077 4.308052 2.484936 0.000000 10 H 1.089567 2.484529 4.309265 2.484465 0.000000 11 C 3.785100 2.755286 4.632008 5.355617 4.666723 12 H 4.503709 3.533502 4.939168 5.937264 5.415783 13 H 4.070238 2.461297 5.557343 5.920995 4.763636 14 C 4.292245 4.648078 2.779460 4.693282 5.379863 15 H 4.865430 5.566413 2.489201 4.782089 5.934404 16 H 4.882753 4.957018 3.551354 5.436992 5.960810 17 O 4.828113 4.854985 3.772980 5.451234 5.861156 18 S 4.705032 4.043031 4.860212 5.922520 5.606606 19 O 6.047788 5.071894 6.162053 7.350077 6.921260 11 12 13 14 15 11 C 0.000000 12 H 1.105730 0.000000 13 H 1.102563 1.748743 0.000000 14 C 2.781557 2.803049 3.881785 0.000000 15 H 3.879412 3.888300 4.975569 1.108199 0.000000 16 H 2.811099 2.393208 3.872950 1.105910 1.802833 17 O 2.707026 2.974943 3.687736 1.435048 1.996454 18 S 1.849432 2.473876 2.449029 2.720886 3.587062 19 O 2.642795 2.849620 2.939683 3.696719 4.517550 16 17 18 19 16 H 0.000000 17 O 2.083388 0.000000 18 S 3.093631 1.703295 0.000000 19 O 3.726766 2.622717 1.457258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296643 0.7325652 0.6034332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0505489579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738689921193E-01 A.U. after 14 cycles NFock= 13 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=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-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 -0.000759737 -0.000149702 -0.000416462 2 6 -0.000122578 -0.000495512 -0.001432325 3 6 0.000350846 -0.000380636 -0.001505709 4 6 0.000055568 -0.000104135 -0.000382110 5 6 -0.000947298 0.000276807 0.001509441 6 6 -0.001346837 0.000171370 0.001422305 7 1 -0.000079120 -0.000016032 -0.000056351 8 1 0.000036246 -0.000006692 -0.000051411 9 1 -0.000091037 0.000044452 0.000268773 10 1 -0.000154265 0.000052292 0.000247540 11 6 -0.000296410 -0.001012661 -0.001193554 12 1 -0.000076794 -0.000159753 -0.000070921 13 1 -0.000048210 -0.000083600 -0.000162900 14 6 0.000184444 -0.000239893 -0.000950378 15 1 0.000016981 -0.000033987 -0.000114269 16 1 -0.000089448 0.000007341 -0.000062043 17 8 0.001834819 0.000090728 0.000802976 18 16 0.001156759 -0.000754524 0.000199554 19 8 0.000376072 0.002794135 0.001947843 ------------------------------------------------------------------- Cartesian Forces: Max 0.002794135 RMS 0.000777127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 70 Step number 1 out of a maximum of 20 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 6.45821 # 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 -1.607116 -1.556823 0.147412 2 6 0 -0.618158 -0.624133 0.484422 3 6 0 -0.876510 0.757913 0.355672 4 6 0 -2.121870 1.193765 -0.104972 5 6 0 -3.092666 0.257081 -0.473992 6 6 0 -2.834628 -1.112287 -0.349621 7 1 0 -1.414503 -2.622380 0.254459 8 1 0 -2.328312 2.258891 -0.202188 9 1 0 -4.050658 0.595499 -0.865543 10 1 0 -3.593243 -1.836596 -0.644639 11 6 0 0.758378 -1.033982 0.841985 12 1 0 1.068125 -0.687253 1.845443 13 1 0 0.917359 -2.124938 0.861108 14 6 0 0.275103 1.697686 0.585250 15 1 0 0.055373 2.747453 0.305665 16 1 0 0.649866 1.672837 1.625679 17 8 0 1.337565 1.348788 -0.312618 18 16 0 1.808316 -0.280231 -0.478982 19 8 0 3.186250 -0.473173 -0.045290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400544 0.000000 3 C 2.436218 1.411869 0.000000 4 C 2.809699 2.431726 1.397528 0.000000 5 C 2.425541 2.796120 2.418785 1.398569 0.000000 6 C 1.396939 2.417987 2.798090 2.426057 1.399007 7 H 1.088105 2.163340 3.424334 3.897759 3.411476 8 H 3.898976 3.421679 2.161452 1.089294 2.159944 9 H 3.410201 3.884838 3.404844 2.157918 1.088848 10 H 2.156460 3.405286 3.887510 3.411637 2.159440 11 C 2.520190 1.480094 2.473913 3.762369 4.269564 12 H 3.285783 2.167928 2.844209 4.185501 4.856307 13 H 2.684230 2.179936 3.432821 4.602610 4.851475 14 C 3.785007 2.489765 1.504026 2.544764 3.813031 15 H 4.616893 3.442847 2.197539 2.706096 4.089005 16 H 4.208318 2.861193 2.186281 3.302603 4.518797 17 O 4.162373 2.890077 2.387022 3.469127 4.565612 18 S 3.699625 2.633285 2.997112 4.214132 4.930350 19 O 4.918108 3.844074 4.264078 5.564026 6.335759 6 7 8 9 10 6 C 0.000000 7 H 2.159178 0.000000 8 H 3.412174 4.987021 0.000000 9 H 2.159037 4.307954 2.484630 0.000000 10 H 1.089567 2.484500 4.309156 2.484576 0.000000 11 C 3.786258 2.754925 4.632598 5.357023 4.668067 12 H 4.497826 3.526952 4.940479 5.932692 5.408313 13 H 4.070471 2.460295 5.557242 5.921427 4.764026 14 C 4.294224 4.650502 2.777189 4.693807 5.382182 15 H 4.866117 5.567609 2.485671 4.781435 5.935400 16 H 4.878567 4.958906 3.543177 5.427870 5.956042 17 O 4.844115 4.864734 3.778775 5.468649 5.879607 18 S 4.718684 4.050946 4.861630 5.936658 5.623748 19 O 6.062347 5.086833 6.156232 7.361230 6.941157 11 12 13 14 15 11 C 0.000000 12 H 1.105934 0.000000 13 H 1.102646 1.748881 0.000000 14 C 2.785943 2.811566 3.886007 0.000000 15 H 3.883440 3.897921 4.979130 1.108359 0.000000 16 H 2.820074 2.406919 3.883197 1.106145 1.802959 17 O 2.710379 2.979142 3.690661 1.434128 1.995634 18 S 1.848097 2.473156 2.447977 2.719465 3.585436 19 O 2.645057 2.847307 2.949195 3.685782 4.505330 16 17 18 19 16 H 0.000000 17 O 2.082050 0.000000 18 S 3.096139 1.703815 0.000000 19 O 3.718971 2.609338 1.457401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395078 0.7306355 0.6015082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9879889587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742821130914E-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=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-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 -0.000749172 -0.000098991 -0.000318234 2 6 -0.000143872 -0.000435010 -0.001290744 3 6 0.000200669 -0.000339440 -0.001269851 4 6 -0.000047008 -0.000085316 -0.000293349 5 6 -0.000884101 0.000277779 0.001325035 6 6 -0.001237606 0.000181246 0.001309481 7 1 -0.000078541 -0.000011150 -0.000043593 8 1 0.000024379 -0.000005857 -0.000039998 9 1 -0.000078555 0.000041822 0.000231672 10 1 -0.000134438 0.000052421 0.000227044 11 6 -0.000239257 -0.000857883 -0.001202508 12 1 -0.000068073 -0.000147482 -0.000077583 13 1 -0.000039746 -0.000066799 -0.000166320 14 6 0.000083843 -0.000255711 -0.000815892 15 1 0.000010235 -0.000031348 -0.000093668 16 1 -0.000074821 -0.000003084 -0.000056366 17 8 0.001311583 -0.000004912 0.000497412 18 16 0.001650300 -0.000363921 0.000205004 19 8 0.000494183 0.002153635 0.001872457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153635 RMS 0.000685261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 71 Step number 1 out of a maximum of 20 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 6.72726 # 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 -1.613237 -1.557786 0.145071 2 6 0 -0.619216 -0.627472 0.473751 3 6 0 -0.875017 0.755084 0.345547 4 6 0 -2.122391 1.193488 -0.107032 5 6 0 -3.100311 0.259217 -0.463160 6 6 0 -2.845152 -1.110605 -0.338763 7 1 0 -1.422244 -2.623803 0.250534 8 1 0 -2.326165 2.259030 -0.205640 9 1 0 -4.061626 0.599953 -0.844408 10 1 0 -3.609354 -1.833225 -0.623312 11 6 0 0.756390 -1.040931 0.831390 12 1 0 1.062028 -0.701605 1.838863 13 1 0 0.913514 -2.132350 0.843838 14 6 0 0.275409 1.695454 0.578629 15 1 0 0.055882 2.744788 0.296732 16 1 0 0.643207 1.672236 1.621784 17 8 0 1.344915 1.348540 -0.310386 18 16 0 1.814021 -0.280891 -0.478430 19 8 0 3.190119 -0.460859 -0.032976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400568 0.000000 3 C 2.436088 1.411853 0.000000 4 C 2.809324 2.431612 1.397486 0.000000 5 C 2.425455 2.796400 2.419055 1.398577 0.000000 6 C 1.397026 2.418344 2.798304 2.425887 1.398925 7 H 1.088115 2.163335 3.424232 3.897406 3.411316 8 H 3.898634 3.421570 2.161364 1.089324 2.159831 9 H 3.410208 3.885139 3.405076 2.157925 1.088843 10 H 2.156563 3.405629 3.887754 3.411538 2.159418 11 C 2.520575 1.480252 2.474510 3.763063 4.270876 12 H 3.280094 2.166936 2.846766 4.185500 4.852582 13 H 2.683816 2.179652 3.432843 4.602398 4.851662 14 C 3.786624 2.491453 1.504029 2.543923 3.813606 15 H 4.617478 3.443724 2.197244 2.704521 4.088650 16 H 4.207762 2.863625 2.185167 3.296443 4.511934 17 O 4.171910 2.894358 2.389673 3.476723 4.579301 18 S 3.710163 2.635794 2.997183 4.219842 4.943947 19 O 4.930230 3.846500 4.259944 5.564630 6.346107 6 7 8 9 10 6 C 0.000000 7 H 2.159099 0.000000 8 H 3.411965 4.986705 0.000000 9 H 2.159049 4.307881 2.484429 0.000000 10 H 1.089565 2.484365 4.309010 2.484711 0.000000 11 C 3.787508 2.754872 4.633284 5.358552 4.669433 12 H 4.491703 3.519836 4.942186 5.928392 5.400433 13 H 4.070636 2.459533 5.557080 5.921797 4.764277 14 C 4.295751 4.652489 2.775046 4.694149 5.384015 15 H 4.866612 5.568552 2.482436 4.780836 5.936214 16 H 4.874074 4.960078 3.535672 5.419165 5.950881 17 O 4.858484 4.873532 3.783754 5.484182 5.896298 18 S 4.734535 4.061285 4.864849 5.952567 5.643024 19 O 6.077842 5.102215 6.152804 7.373707 6.961660 11 12 13 14 15 11 C 0.000000 12 H 1.106146 0.000000 13 H 1.102741 1.749046 0.000000 14 C 2.789810 2.820080 3.889678 0.000000 15 H 3.886932 3.907444 4.982101 1.108494 0.000000 16 H 2.828217 2.420259 3.892703 1.106340 1.803075 17 O 2.712856 2.983688 3.692552 1.433367 1.994920 18 S 1.847125 2.472314 2.446876 2.718573 3.584224 19 O 2.647007 2.844382 2.957298 3.676857 4.495366 16 17 18 19 16 H 0.000000 17 O 2.080974 0.000000 18 S 3.097807 1.703921 0.000000 19 O 3.711480 2.599165 1.457554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496919 0.7283549 0.5993693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9110972088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000525 -0.000203 -0.000037 Rot= 1.000000 -0.000052 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746479335553E-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=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706309 -0.000061328 -0.000250182 2 6 -0.000150243 -0.000375464 -0.001167925 3 6 0.000098360 -0.000294655 -0.001072644 4 6 -0.000117047 -0.000068569 -0.000200267 5 6 -0.000812456 0.000264323 0.001179157 6 6 -0.001114468 0.000177298 0.001195652 7 1 -0.000073921 -0.000007403 -0.000034657 8 1 0.000014336 -0.000004683 -0.000027465 9 1 -0.000068610 0.000038188 0.000201678 10 1 -0.000115544 0.000050444 0.000206085 11 6 -0.000192442 -0.000739276 -0.001199338 12 1 -0.000059610 -0.000138893 -0.000083413 13 1 -0.000033535 -0.000052441 -0.000168489 14 6 0.000022216 -0.000251921 -0.000711642 15 1 0.000005532 -0.000027523 -0.000077255 16 1 -0.000060111 -0.000009846 -0.000050749 17 8 0.000919077 -0.000056376 0.000229018 18 16 0.001919436 -0.000086725 0.000188048 19 8 0.000525340 0.001644849 0.001844388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919436 RMS 0.000621443 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 72 Step number 1 out of a maximum of 20 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 6.99635 # 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 -1.619518 -1.558558 0.142990 2 6 0 -0.620387 -0.630614 0.463047 3 6 0 -0.874145 0.752382 0.336072 4 6 0 -2.123535 1.193308 -0.108445 5 6 0 -3.108063 0.261446 -0.452395 6 6 0 -2.855612 -1.108808 -0.327836 7 1 0 -1.430156 -2.625020 0.246976 8 1 0 -2.324838 2.259251 -0.208047 9 1 0 -4.072402 0.604397 -0.823862 10 1 0 -3.625115 -1.829785 -0.602058 11 6 0 0.754572 -1.047613 0.819758 12 1 0 1.056267 -0.716508 1.831386 13 1 0 0.909898 -2.139461 0.824636 14 6 0 0.275351 1.693085 0.572152 15 1 0 0.056067 2.742133 0.288566 16 1 0 0.637352 1.670936 1.617523 17 8 0 1.350576 1.347986 -0.309661 18 16 0 1.821030 -0.280799 -0.477913 19 8 0 3.194349 -0.450420 -0.019457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400635 0.000000 3 C 2.435837 1.411805 0.000000 4 C 2.808918 2.431615 1.397493 0.000000 5 C 2.425420 2.796844 2.419315 1.398557 0.000000 6 C 1.397097 2.418760 2.798395 2.425656 1.398872 7 H 1.088124 2.163347 3.424023 3.897016 3.411185 8 H 3.898252 3.421526 2.161303 1.089347 2.159716 9 H 3.410251 3.885588 3.405318 2.157943 1.088831 10 H 2.156636 3.406002 3.887867 3.411377 2.159396 11 C 2.520989 1.480420 2.475208 3.763880 4.272231 12 H 3.274073 2.165848 2.849578 4.185868 4.849092 13 H 2.683288 2.179252 3.432821 4.602142 4.851718 14 C 3.787861 2.492755 1.503994 2.543156 3.814023 15 H 4.617869 3.444336 2.196966 2.703173 4.088343 16 H 4.206821 2.865633 2.184144 3.290835 4.505480 17 O 4.180234 2.897695 2.391883 3.483370 4.591340 18 S 3.722306 2.639753 2.999000 4.227185 4.958894 19 O 4.942437 3.849350 4.257438 5.566836 6.357247 6 7 8 9 10 6 C 0.000000 7 H 2.158989 0.000000 8 H 3.411729 4.986343 0.000000 9 H 2.159095 4.307818 2.484300 0.000000 10 H 1.089559 2.484170 4.308850 2.484856 0.000000 11 C 3.788687 2.754874 4.634059 5.360065 4.670654 12 H 4.485414 3.512132 4.944320 5.924388 5.392251 13 H 4.070566 2.458721 5.556854 5.921960 4.764210 14 C 4.296919 4.654087 2.773127 4.694363 5.385445 15 H 4.866988 5.569284 2.479619 4.780342 5.936897 16 H 4.869518 4.960668 3.528937 5.411067 5.945604 17 O 4.871159 4.881301 3.788061 5.497819 5.911111 18 S 4.751748 4.073211 4.869590 5.969572 5.663502 19 O 6.093489 5.117218 6.151367 7.386838 6.981917 11 12 13 14 15 11 C 0.000000 12 H 1.106364 0.000000 13 H 1.102852 1.749219 0.000000 14 C 2.793276 2.828717 3.892918 0.000000 15 H 3.890019 3.917000 4.984612 1.108605 0.000000 16 H 2.835609 2.433334 3.901548 1.106498 1.803186 17 O 2.714720 2.988786 3.693659 1.432759 1.994311 18 S 1.846425 2.471349 2.445694 2.718084 3.583392 19 O 2.648289 2.840391 2.963793 3.669492 4.487325 16 17 18 19 16 H 0.000000 17 O 2.080151 0.000000 18 S 3.098582 1.703695 0.000000 19 O 3.703794 2.591907 1.457724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2598990 0.7258844 0.5971249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8260538085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749781023829E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646213 -0.000035187 -0.000209420 2 6 -0.000147122 -0.000321643 -0.001058813 3 6 0.000033434 -0.000252321 -0.000908870 4 6 -0.000158856 -0.000053779 -0.000111006 5 6 -0.000739134 0.000245088 0.001067019 6 6 -0.000989706 0.000166772 0.001082566 7 1 -0.000067177 -0.000004743 -0.000029571 8 1 0.000006699 -0.000003340 -0.000015359 9 1 -0.000060421 0.000034339 0.000178508 10 1 -0.000098834 0.000046950 0.000184966 11 6 -0.000155427 -0.000648018 -0.001179755 12 1 -0.000051799 -0.000131827 -0.000087614 13 1 -0.000029032 -0.000040303 -0.000168002 14 6 -0.000008797 -0.000238051 -0.000633845 15 1 0.000002648 -0.000023631 -0.000064740 16 1 -0.000046168 -0.000013780 -0.000046020 17 8 0.000634519 -0.000085877 0.000002831 18 16 0.002027217 0.000092672 0.000161118 19 8 0.000494168 0.001266678 0.001836006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027217 RMS 0.000574131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 73 Step number 1 out of a maximum of 20 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.26548 # 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 -1.625718 -1.559170 0.141019 2 6 0 -0.621602 -0.633525 0.452442 3 6 0 -0.873720 0.749861 0.327303 4 6 0 -2.125154 1.193225 -0.109106 5 6 0 -3.115738 0.263707 -0.441669 6 6 0 -2.865747 -1.106965 -0.317082 7 1 0 -1.437895 -2.626058 0.243518 8 1 0 -2.324251 2.259551 -0.209232 9 1 0 -4.082860 0.608758 -0.803797 10 1 0 -3.640184 -1.826358 -0.581355 11 6 0 0.752914 -1.054045 0.807350 12 1 0 1.050936 -0.731844 1.823177 13 1 0 0.906482 -2.146275 0.803925 14 6 0 0.275118 1.690676 0.565774 15 1 0 0.056065 2.739560 0.281056 16 1 0 0.632514 1.669127 1.612875 17 8 0 1.354790 1.347200 -0.310455 18 16 0 1.828896 -0.280148 -0.477471 19 8 0 3.198565 -0.441555 -0.004747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400733 0.000000 3 C 2.435535 1.411730 0.000000 4 C 2.808501 2.431670 1.397537 0.000000 5 C 2.425400 2.797351 2.419568 1.398520 0.000000 6 C 1.397146 2.419194 2.798429 2.425408 1.398841 7 H 1.088133 2.163370 3.423762 3.896613 3.411067 8 H 3.897853 3.421508 2.161266 1.089365 2.159600 9 H 3.410299 3.886092 3.405566 2.157964 1.088817 10 H 2.156684 3.406380 3.887916 3.411190 2.159381 11 C 2.521317 1.480571 2.475978 3.764757 4.273522 12 H 3.267812 2.164708 2.852611 4.186544 4.845804 13 H 2.682569 2.178760 3.432768 4.601815 4.851574 14 C 3.788812 2.493765 1.503939 2.542485 3.814327 15 H 4.618126 3.444751 2.196711 2.702054 4.088095 16 H 4.205695 2.867336 2.183229 3.285793 4.499528 17 O 4.187391 2.900243 2.393701 3.489163 4.601825 18 S 3.735343 2.644722 3.002118 4.235686 4.974582 19 O 4.954192 3.852214 4.255965 5.570044 6.368573 6 7 8 9 10 6 C 0.000000 7 H 2.158861 0.000000 8 H 3.411492 4.985959 0.000000 9 H 2.159157 4.307754 2.484217 0.000000 10 H 1.089551 2.483951 4.308690 2.485002 0.000000 11 C 3.789704 2.754773 4.634901 5.361476 4.671647 12 H 4.479043 3.503947 4.946818 5.920647 5.383896 13 H 4.070201 2.457713 5.556566 5.921867 4.763772 14 C 4.297821 4.655369 2.771457 4.694492 5.386560 15 H 4.867290 5.569846 2.477236 4.779951 5.937476 16 H 4.865105 4.960881 3.522944 5.403651 5.940456 17 O 4.882203 4.888021 3.791830 5.509694 5.924072 18 S 4.769594 4.085956 4.875516 5.987112 5.684400 19 O 6.108699 5.131321 6.151365 7.400054 7.001332 11 12 13 14 15 11 C 0.000000 12 H 1.106587 0.000000 13 H 1.102978 1.749387 0.000000 14 C 2.796452 2.837527 3.895835 0.000000 15 H 3.892817 3.926646 4.986781 1.108696 0.000000 16 H 2.842364 2.446214 3.909827 1.106624 1.803292 17 O 2.716197 2.994518 3.694210 1.432287 1.993800 18 S 1.845920 2.470269 2.444433 2.717855 3.582866 19 O 2.648746 2.835117 2.968782 3.663120 4.480679 16 17 18 19 16 H 0.000000 17 O 2.079548 0.000000 18 S 3.098475 1.703212 0.000000 19 O 3.695442 2.587008 1.457914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699219 0.7233566 0.5948665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7385405410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000498 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752804346163E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580219 -0.000017626 -0.000190018 2 6 -0.000138155 -0.000275473 -0.000961651 3 6 -0.000005338 -0.000215221 -0.000772805 4 6 -0.000179434 -0.000040477 -0.000029652 5 6 -0.000668116 0.000225837 0.000980528 6 6 -0.000871178 0.000154822 0.000973027 7 1 -0.000059789 -0.000002935 -0.000027581 8 1 0.000001337 -0.000002014 -0.000004306 9 1 -0.000053282 0.000030767 0.000160869 10 1 -0.000084604 0.000042736 0.000164426 11 6 -0.000126539 -0.000577029 -0.001144412 12 1 -0.000044986 -0.000125258 -0.000089867 13 1 -0.000025755 -0.000030315 -0.000164714 14 6 -0.000019262 -0.000220197 -0.000576382 15 1 0.000001156 -0.000020226 -0.000055445 16 1 -0.000033591 -0.000015690 -0.000042500 17 8 0.000429169 -0.000106980 -0.000182764 18 16 0.002031688 0.000194498 0.000136311 19 8 0.000426899 0.001000783 0.001826937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031688 RMS 0.000535827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 74 Step number 1 out of a maximum of 20 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.53465 # 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 -1.631683 -1.559654 0.139008 2 6 0 -0.622811 -0.636210 0.442013 3 6 0 -0.873591 0.747535 0.319242 4 6 0 -2.127104 1.193238 -0.108967 5 6 0 -3.123221 0.265978 -0.430936 6 6 0 -2.875407 -1.105105 -0.306671 7 1 0 -1.445255 -2.626949 0.239890 8 1 0 -2.324275 2.259933 -0.209114 9 1 0 -4.092940 0.613026 -0.784055 10 1 0 -3.654387 -1.822972 -0.561529 11 6 0 0.751396 -1.060266 0.794416 12 1 0 1.046045 -0.747489 1.814410 13 1 0 0.903227 -2.152813 0.782141 14 6 0 0.274860 1.688282 0.559440 15 1 0 0.055993 2.737096 0.274044 16 1 0 0.628799 1.666978 1.607823 17 8 0 1.357794 1.346199 -0.312712 18 16 0 1.837271 -0.279138 -0.477103 19 8 0 3.202510 -0.433857 0.011057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400851 0.000000 3 C 2.435222 1.411635 0.000000 4 C 2.808086 2.431739 1.397608 0.000000 5 C 2.425377 2.797863 2.419814 1.398472 0.000000 6 C 1.397174 2.419624 2.798447 2.425164 1.398829 7 H 1.088141 2.163402 3.423483 3.896209 3.410953 8 H 3.897450 3.421489 2.161248 1.089378 2.159485 9 H 3.410333 3.886597 3.405814 2.157986 1.088803 10 H 2.156716 3.406752 3.887942 3.411001 2.159376 11 C 2.521510 1.480694 2.476796 3.765653 4.274701 12 H 3.261412 2.163547 2.855805 4.187442 4.842672 13 H 2.681646 2.178201 3.432692 4.601416 4.851225 14 C 3.789559 2.494567 1.503875 2.541902 3.814544 15 H 4.618284 3.445023 2.196480 2.701131 4.087887 16 H 4.204563 2.868853 2.182428 3.281280 4.494107 17 O 4.193448 2.902128 2.395171 3.494198 4.610895 18 S 3.748726 2.650334 3.006159 4.244959 4.990567 19 O 4.965200 3.854834 4.255028 5.573744 6.379655 6 7 8 9 10 6 C 0.000000 7 H 2.158720 0.000000 8 H 3.411267 4.985569 0.000000 9 H 2.159226 4.307684 2.484157 0.000000 10 H 1.089539 2.483731 4.308539 2.485142 0.000000 11 C 3.790528 2.754499 4.635790 5.362748 4.672390 12 H 4.472657 3.495434 4.949575 5.917110 5.375483 13 H 4.069555 2.456462 5.556229 5.921530 4.762992 14 C 4.298527 4.656406 2.770011 4.694553 5.387435 15 H 4.867529 5.570268 2.475237 4.779633 5.937956 16 H 4.860987 4.960922 3.517599 5.396917 5.935615 17 O 4.891719 4.893706 3.795165 5.519983 5.935277 18 S 4.787546 4.098935 4.882331 6.004796 5.705160 19 O 6.123119 5.144291 6.152262 7.412945 7.019582 11 12 13 14 15 11 C 0.000000 12 H 1.106813 0.000000 13 H 1.103114 1.749546 0.000000 14 C 2.799432 2.846516 3.898519 0.000000 15 H 3.895425 3.936402 4.988705 1.108767 0.000000 16 H 2.848600 2.458948 3.917635 1.106723 1.803393 17 O 2.717448 3.000893 3.694376 1.431927 1.993380 18 S 1.845547 2.469093 2.443110 2.717773 3.582575 19 O 2.648395 2.828566 2.972554 3.657230 4.474894 16 17 18 19 16 H 0.000000 17 O 2.079132 0.000000 18 S 3.097530 1.702540 0.000000 19 O 3.686076 2.583873 1.458121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796518 0.7208624 0.5926585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6528074771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000470 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755600243222E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-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=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515489 -0.000005824 -0.000185458 2 6 -0.000126129 -0.000236861 -0.000875171 3 6 -0.000027215 -0.000183945 -0.000658915 4 6 -0.000185603 -0.000028364 0.000042237 5 6 -0.000601623 0.000209207 0.000911939 6 6 -0.000762908 0.000144104 0.000869228 7 1 -0.000052658 -0.000001686 -0.000027738 8 1 -0.000002174 -0.000000820 0.000005492 9 1 -0.000046812 0.000027672 0.000147275 10 1 -0.000072655 0.000038431 0.000145061 11 6 -0.000104000 -0.000520799 -0.001096646 12 1 -0.000039296 -0.000118829 -0.000090319 13 1 -0.000023325 -0.000022286 -0.000159140 14 6 -0.000017567 -0.000201942 -0.000533210 15 1 0.000000619 -0.000017460 -0.000048604 16 1 -0.000022612 -0.000016274 -0.000040098 17 8 0.000278749 -0.000126429 -0.000332626 18 16 0.001976244 0.000239645 0.000120057 19 8 0.000344453 0.000822460 0.001806637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976244 RMS 0.000502654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 75 Step number 1 out of a maximum of 20 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 7.80385 # 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 -1.637332 -1.560032 0.136834 2 6 0 -0.623981 -0.638692 0.431801 3 6 0 -0.873645 0.745393 0.311868 4 6 0 -2.129267 1.193351 -0.108017 5 6 0 -3.130444 0.268265 -0.420158 6 6 0 -2.884522 -1.103233 -0.296716 7 1 0 -1.452139 -2.627722 0.235871 8 1 0 -2.324775 2.260409 -0.207671 9 1 0 -4.102615 0.617230 -0.764493 10 1 0 -3.667661 -1.819623 -0.542781 11 6 0 0.749996 -1.066317 0.781170 12 1 0 1.041556 -0.763335 1.805249 13 1 0 0.900090 -2.159104 0.759663 14 6 0 0.274677 1.685926 0.553098 15 1 0 0.055938 2.734739 0.267379 16 1 0 0.626236 1.664625 1.602362 17 8 0 1.359785 1.344964 -0.316345 18 16 0 1.845909 -0.277942 -0.476783 19 8 0 3.206035 -0.426925 0.027811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400983 0.000000 3 C 2.434920 1.411526 0.000000 4 C 2.807680 2.431804 1.397696 0.000000 5 C 2.425344 2.798350 2.420052 1.398417 0.000000 6 C 1.397181 2.420038 2.798466 2.424936 1.398829 7 H 1.088149 2.163440 3.423205 3.895813 3.410840 8 H 3.897054 3.421463 2.161243 1.089388 2.159372 9 H 3.410349 3.887076 3.406057 2.158004 1.088788 10 H 2.156734 3.407110 3.887962 3.410819 2.159379 11 C 2.521558 1.480788 2.477649 3.766551 4.275758 12 H 3.254962 2.162385 2.859099 4.188476 4.839651 13 H 2.680544 2.177600 3.432603 4.600960 4.850702 14 C 3.790158 2.495225 1.503808 2.541387 3.814687 15 H 4.618361 3.445194 2.196270 2.700355 4.087692 16 H 4.203560 2.870282 2.181744 3.277238 4.489215 17 O 4.198461 2.903436 2.396319 3.498552 4.618680 18 S 3.762079 2.656317 3.010840 4.254728 5.006559 19 O 4.975341 3.857081 4.254269 5.577561 6.390221 6 7 8 9 10 6 C 0.000000 7 H 2.158573 0.000000 8 H 3.411060 4.985183 0.000000 9 H 2.159296 4.307606 2.484110 0.000000 10 H 1.089527 2.483518 4.308399 2.485275 0.000000 11 C 3.791163 2.754039 4.636715 5.363883 4.672901 12 H 4.466305 3.486746 4.952481 5.913716 5.367096 13 H 4.068672 2.454983 5.555861 5.920992 4.761928 14 C 4.299085 4.657262 2.768745 4.694554 5.388121 15 H 4.867703 5.570572 2.473551 4.779348 5.938330 16 H 4.857257 4.960965 3.512783 5.390832 5.931203 17 O 4.899816 4.898376 3.798135 5.528856 5.944838 18 S 4.805258 4.111746 4.889811 6.022379 5.725433 19 O 6.136578 5.156101 6.153622 7.425252 7.036539 11 12 13 14 15 11 C 0.000000 12 H 1.107042 0.000000 13 H 1.103257 1.749696 0.000000 14 C 2.802282 2.855674 3.901035 0.000000 15 H 3.897912 3.946266 4.990455 1.108824 0.000000 16 H 2.854420 2.471567 3.925053 1.106798 1.803486 17 O 2.718576 3.007882 3.694267 1.431658 1.993044 18 S 1.845266 2.467845 2.441750 2.717757 3.582460 19 O 2.647357 2.820891 2.975472 3.651428 4.469522 16 17 18 19 16 H 0.000000 17 O 2.078872 0.000000 18 S 3.095805 1.701729 0.000000 19 O 3.675480 2.581990 1.458339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890443 0.7184559 0.5905411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5715972816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758203083282E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455796 0.000002320 -0.000190025 2 6 -0.000112965 -0.000204806 -0.000798107 3 6 -0.000038715 -0.000158061 -0.000562648 4 6 -0.000182675 -0.000017315 0.000104425 5 6 -0.000540657 0.000195723 0.000855328 6 6 -0.000666357 0.000135481 0.000772558 7 1 -0.000046221 -0.000000758 -0.000029186 8 1 -0.000004288 0.000000170 0.000014011 9 1 -0.000040876 0.000025059 0.000136471 10 1 -0.000062658 0.000034395 0.000127202 11 6 -0.000086265 -0.000475237 -0.001040612 12 1 -0.000034671 -0.000112466 -0.000089337 13 1 -0.000021463 -0.000015922 -0.000151992 14 6 -0.000009431 -0.000185094 -0.000499584 15 1 0.000000698 -0.000015297 -0.000043526 16 1 -0.000013231 -0.000016059 -0.000038561 17 8 0.000166051 -0.000146646 -0.000452156 18 16 0.001889371 0.000246615 0.000113602 19 8 0.000260147 0.000707897 0.001772140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889371 RMS 0.000472880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 76 Step number 1 out of a maximum of 20 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.07306 # 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 -1.642632 -1.560319 0.134407 2 6 0 -0.625093 -0.640999 0.421828 3 6 0 -0.873806 0.743416 0.305149 4 6 0 -2.131556 1.193568 -0.106267 5 6 0 -3.137372 0.270584 -0.409311 6 6 0 -2.893073 -1.101342 -0.287287 7 1 0 -1.458519 -2.628400 0.231302 8 1 0 -2.325632 2.260989 -0.204918 9 1 0 -4.111877 0.621406 -0.745011 10 1 0 -3.680007 -1.816296 -0.525225 11 6 0 0.748694 -1.072232 0.767784 12 1 0 1.037411 -0.779297 1.795833 13 1 0 0.897037 -2.165179 0.736797 14 6 0 0.274632 1.683616 0.546713 15 1 0 0.055962 2.732473 0.260939 16 1 0 0.624810 1.662160 1.596495 17 8 0 1.360912 1.343464 -0.321257 18 16 0 1.854648 -0.276696 -0.476477 19 8 0 3.209069 -0.420418 0.045352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401123 0.000000 3 C 2.434633 1.411409 0.000000 4 C 2.807288 2.431862 1.397796 0.000000 5 C 2.425301 2.798807 2.420280 1.398357 0.000000 6 C 1.397171 2.420432 2.798490 2.424724 1.398840 7 H 1.088156 2.163484 3.422935 3.895430 3.410725 8 H 3.896668 3.421429 2.161248 1.089396 2.159261 9 H 3.410347 3.887524 3.406292 2.158017 1.088774 10 H 2.156742 3.407453 3.887983 3.410647 2.159389 11 C 2.521475 1.480857 2.478531 3.767447 4.276707 12 H 3.248532 2.161235 2.862437 4.189574 4.836706 13 H 2.679300 2.176973 3.432510 4.600469 4.850048 14 C 3.790648 2.495784 1.503742 2.540920 3.814763 15 H 4.618365 3.445291 2.196081 2.699685 4.087482 16 H 4.202781 2.871696 2.181173 3.273611 4.484836 17 O 4.202482 2.904218 2.397166 3.502288 4.625298 18 S 3.775160 2.662477 3.015962 4.264804 5.022379 19 O 4.984607 3.858910 4.253454 5.581237 6.400118 6 7 8 9 10 6 C 0.000000 7 H 2.158422 0.000000 8 H 3.410871 4.984806 0.000000 9 H 2.159364 4.307521 2.484070 0.000000 10 H 1.089514 2.483316 4.308269 2.485399 0.000000 11 C 3.791634 2.753408 4.637671 5.364896 4.673211 12 H 4.460023 3.478017 4.955441 5.910416 5.358798 13 H 4.067607 2.453312 5.555482 5.920306 4.760646 14 C 4.299524 4.657980 2.767613 4.694498 5.388656 15 H 4.867802 5.570771 2.472106 4.779061 5.938588 16 H 4.853975 4.961141 3.508389 5.385353 5.927293 17 O 4.906589 4.902062 3.800788 5.536457 5.952861 18 S 4.822519 4.124141 4.897788 6.039712 5.745012 19 O 6.149019 5.166830 6.155119 7.436821 7.052191 11 12 13 14 15 11 C 0.000000 12 H 1.107273 0.000000 13 H 1.103403 1.749837 0.000000 14 C 2.805051 2.864973 3.903427 0.000000 15 H 3.900327 3.956219 4.992078 1.108866 0.000000 16 H 2.859897 2.484087 3.932138 1.106854 1.803571 17 O 2.719634 3.015433 3.693945 1.431461 1.992785 18 S 1.845047 2.466552 2.440373 2.717755 3.582479 19 O 2.645792 2.812308 2.977881 3.645441 4.464222 16 17 18 19 16 H 0.000000 17 O 2.078746 0.000000 18 S 3.093360 1.700819 0.000000 19 O 3.663546 2.580962 1.458566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980884 0.7161655 0.5885368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4964800132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760637790746E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402554 0.000008129 -0.000199246 2 6 -0.000099912 -0.000178176 -0.000729278 3 6 -0.000043937 -0.000136718 -0.000480609 4 6 -0.000174227 -0.000007379 0.000157233 5 6 -0.000485467 0.000184814 0.000806633 6 6 -0.000581541 0.000128963 0.000683737 7 1 -0.000040636 0.000000024 -0.000031242 8 1 -0.000005393 0.000000936 0.000021303 9 1 -0.000035424 0.000022845 0.000127545 10 1 -0.000054306 0.000030767 0.000110986 11 6 -0.000072082 -0.000437434 -0.000980240 12 1 -0.000030941 -0.000106221 -0.000087313 13 1 -0.000019982 -0.000010913 -0.000143948 14 6 0.000001606 -0.000170322 -0.000472217 15 1 0.000001138 -0.000013641 -0.000039689 16 1 -0.000005332 -0.000015410 -0.000037647 17 8 0.000079953 -0.000167723 -0.000545956 18 16 0.001788155 0.000230089 0.000115186 19 8 0.000180883 0.000637371 0.001724763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788155 RMS 0.000445766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 77 Step number 1 out of a maximum of 20 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.34228 # 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 -1.647580 -1.560525 0.131673 2 6 0 -0.626136 -0.643155 0.412105 3 6 0 -0.874020 0.741584 0.299052 4 6 0 -2.133904 1.193891 -0.103745 5 6 0 -3.143989 0.272949 -0.398388 6 6 0 -2.901066 -1.099422 -0.278425 7 1 0 -1.464407 -2.628998 0.226090 8 1 0 -2.326746 2.261678 -0.200896 9 1 0 -4.120724 0.625584 -0.725554 10 1 0 -3.691461 -1.812977 -0.508919 11 6 0 0.747476 -1.078041 0.754389 12 1 0 1.033551 -0.795302 1.786274 13 1 0 0.894039 -2.171059 0.713780 14 6 0 0.274763 1.681349 0.540267 15 1 0 0.056108 2.730279 0.254630 16 1 0 0.624477 1.659653 1.590237 17 8 0 1.361295 1.341668 -0.327344 18 16 0 1.863383 -0.275497 -0.476150 19 8 0 3.211583 -0.414071 0.063522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401270 0.000000 3 C 2.434362 1.411287 0.000000 4 C 2.806910 2.431914 1.397903 0.000000 5 C 2.425249 2.799237 2.420495 1.398292 0.000000 6 C 1.397148 2.420809 2.798517 2.424528 1.398858 7 H 1.088164 2.163532 3.422675 3.895060 3.410610 8 H 3.896294 3.421389 2.161260 1.089402 2.159151 9 H 3.410331 3.887944 3.406517 2.158025 1.088761 10 H 2.156743 3.407783 3.888004 3.410485 2.159405 11 C 2.521281 1.480910 2.479439 3.768344 4.277565 12 H 3.242180 2.160104 2.865776 4.190683 4.833812 13 H 2.677952 2.176334 3.432422 4.599964 4.849305 14 C 3.791056 2.496271 1.503678 2.540481 3.814778 15 H 4.618298 3.445332 2.195909 2.699087 4.087239 16 H 4.202285 2.873144 2.180712 3.270348 4.480950 17 O 4.205562 2.904512 2.397729 3.505460 4.630852 18 S 3.787823 2.668684 3.021385 4.275054 5.037917 19 O 4.993042 3.860321 4.252431 5.584600 6.409263 6 7 8 9 10 6 C 0.000000 7 H 2.158269 0.000000 8 H 3.410697 4.984442 0.000000 9 H 2.159430 4.307430 2.484034 0.000000 10 H 1.089501 2.483122 4.308149 2.485514 0.000000 11 C 3.791967 2.752634 4.638656 5.365812 4.673354 12 H 4.453838 3.469353 4.958383 5.907177 5.350636 13 H 4.066411 2.451494 5.555110 5.919522 4.759204 14 C 4.299865 4.658596 2.766578 4.694385 5.389067 15 H 4.867816 5.570873 2.470846 4.778747 5.938725 16 H 4.851169 4.961538 3.504327 5.380438 5.923929 17 O 4.912131 4.904801 3.803163 5.542912 5.959454 18 S 4.839207 4.135976 4.906139 6.056706 5.763784 19 O 6.160448 5.176603 6.156512 7.447567 7.066586 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.103548 1.749975 0.000000 14 C 2.807764 2.874386 3.905721 0.000000 15 H 3.902698 3.966239 4.993602 1.108897 0.000000 16 H 2.865090 2.496513 3.938933 1.106891 1.803644 17 O 2.720646 3.023481 3.693442 1.431322 1.992598 18 S 1.844872 2.465235 2.438999 2.717731 3.582593 19 O 2.643857 2.803041 2.980076 3.639091 4.458754 16 17 18 19 16 H 0.000000 17 O 2.078734 0.000000 18 S 3.090251 1.699841 0.000000 19 O 3.650248 2.580496 1.458798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067868 0.7140040 0.5866570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4282359786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000371 -0.000201 -0.000134 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762923793255E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000356005 0.000012402 -0.000209977 2 6 -0.000087590 -0.000155912 -0.000667671 3 6 -0.000045321 -0.000119140 -0.000410403 4 6 -0.000162615 0.000001331 0.000201171 5 6 -0.000435775 0.000175695 0.000763281 6 6 -0.000507709 0.000124078 0.000603164 7 1 -0.000035889 0.000000748 -0.000033433 8 1 -0.000005780 0.000001454 0.000027422 9 1 -0.000030453 0.000020929 0.000119883 10 1 -0.000047318 0.000027591 0.000096450 11 6 -0.000060537 -0.000405397 -0.000918709 12 1 -0.000027925 -0.000100169 -0.000084608 13 1 -0.000018748 -0.000006974 -0.000135549 14 6 0.000013521 -0.000157658 -0.000449008 15 1 0.000001775 -0.000012384 -0.000036717 16 1 0.000001212 -0.000014542 -0.000037164 17 8 0.000013452 -0.000188752 -0.000617701 18 16 0.001682376 0.000200985 0.000122166 19 8 0.000109329 0.000595716 0.001667401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682376 RMS 0.000420955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 78 Step number 1 out of a maximum of 20 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61151 # 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 -1.652187 -1.560659 0.128608 2 6 0 -0.627105 -0.645185 0.402637 3 6 0 -0.874251 0.739878 0.293541 4 6 0 -2.136260 1.194315 -0.100495 5 6 0 -3.150286 0.275367 -0.387396 6 6 0 -2.908524 -1.097468 -0.270143 7 1 0 -1.469838 -2.629526 0.220194 8 1 0 -2.328031 2.262478 -0.195670 9 1 0 -4.129157 0.629787 -0.706099 10 1 0 -3.702074 -1.809653 -0.493871 11 6 0 0.746329 -1.083763 0.741081 12 1 0 1.029925 -0.811299 1.776655 13 1 0 0.891079 -2.176763 0.690783 14 6 0 0.275088 1.679119 0.533749 15 1 0 0.056402 2.728139 0.248384 16 1 0 0.625172 1.657149 1.583613 17 8 0 1.361033 1.339556 -0.334493 18 16 0 1.872042 -0.274410 -0.475778 19 8 0 3.213573 -0.407694 0.082174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401420 0.000000 3 C 2.434103 1.411164 0.000000 4 C 2.806546 2.431964 1.398014 0.000000 5 C 2.425192 2.799645 2.420698 1.398223 0.000000 6 C 1.397116 2.421170 2.798543 2.424343 1.398882 7 H 1.088171 2.163584 3.422425 3.894705 3.410495 8 H 3.895934 3.421348 2.161276 1.089406 2.159045 9 H 3.410304 3.888344 3.406730 2.158029 1.088749 10 H 2.156737 3.408100 3.888021 3.410329 2.159425 11 C 2.520998 1.480952 2.480371 3.769245 4.278353 12 H 3.235943 2.158997 2.869088 4.191766 4.830955 13 H 2.676532 2.175694 3.432345 4.599464 4.848510 14 C 3.791397 2.496704 1.503614 2.540058 3.814737 15 H 4.618161 3.445329 2.195754 2.698536 4.086949 16 H 4.202106 2.874656 2.180354 3.267406 4.477531 17 O 4.207756 2.904351 2.398028 3.508120 4.635440 18 S 3.799988 2.674851 3.027005 4.285379 5.053103 19 O 5.000710 3.861335 4.251107 5.587532 6.417615 6 7 8 9 10 6 C 0.000000 7 H 2.158113 0.000000 8 H 3.410536 4.984090 0.000000 9 H 2.159494 4.307334 2.484003 0.000000 10 H 1.089488 2.482933 4.308035 2.485621 0.000000 11 C 3.792191 2.751745 4.639669 5.366652 4.673362 12 H 4.447770 3.460829 4.961254 5.903975 5.342641 13 H 4.065125 2.449567 5.554758 5.918680 4.757649 14 C 4.300123 4.659132 2.765608 4.694219 5.389374 15 H 4.867743 5.570887 2.469726 4.778391 5.938740 16 H 4.848848 4.962214 3.500526 5.376049 5.921124 17 O 4.916538 4.906641 3.805293 5.548338 5.964727 18 S 4.855257 4.147181 4.914762 6.073303 5.781701 19 O 6.170898 5.185550 6.157629 7.457441 7.079794 11 12 13 14 15 11 C 0.000000 12 H 1.107735 0.000000 13 H 1.103690 1.750111 0.000000 14 C 2.810440 2.883882 3.907932 0.000000 15 H 3.905041 3.976302 4.995044 1.108918 0.000000 16 H 2.870042 2.508849 3.945470 1.106913 1.803706 17 O 2.721617 3.031956 3.692770 1.431232 1.992479 18 S 1.844730 2.463912 2.437642 2.717661 3.582773 19 O 2.641689 2.793292 2.982279 3.632273 4.452955 16 17 18 19 16 H 0.000000 17 O 2.078819 0.000000 18 S 3.086535 1.698816 0.000000 19 O 3.635618 2.580387 1.459034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151458 0.7119749 0.5849061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3671444328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765076914483E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-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 -0.000315725 0.000015609 -0.000220139 2 6 -0.000076313 -0.000137191 -0.000612429 3 6 -0.000044291 -0.000104634 -0.000350332 4 6 -0.000149297 0.000008688 0.000236766 5 6 -0.000391127 0.000167618 0.000723689 6 6 -0.000443802 0.000120307 0.000530950 7 1 -0.000031898 0.000001459 -0.000035448 8 1 -0.000005665 0.000001726 0.000032431 9 1 -0.000025947 0.000019223 0.000113093 10 1 -0.000041454 0.000024850 0.000083572 11 6 -0.000050942 -0.000377760 -0.000858369 12 1 -0.000025452 -0.000094382 -0.000081511 13 1 -0.000017676 -0.000003860 -0.000127190 14 6 0.000025146 -0.000146826 -0.000428659 15 1 0.000002489 -0.000011429 -0.000034365 16 1 0.000006531 -0.000013576 -0.000036967 17 8 -0.000037845 -0.000208575 -0.000670240 18 16 0.001577391 0.000166831 0.000132101 19 8 0.000045876 0.000571920 0.001603048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603048 RMS 0.000398176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 79 Step number 1 out of a maximum of 20 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88073 # 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 -1.656475 -1.560727 0.125210 2 6 0 -0.627999 -0.647106 0.393424 3 6 0 -0.874472 0.738279 0.288573 4 6 0 -2.138584 1.194835 -0.096569 5 6 0 -3.156266 0.277841 -0.376348 6 6 0 -2.915478 -1.095474 -0.262436 7 1 0 -1.474854 -2.629993 0.213620 8 1 0 -2.329420 2.263381 -0.189323 9 1 0 -4.137182 0.634025 -0.686643 10 1 0 -3.711909 -1.806317 -0.480053 11 6 0 0.745246 -1.089415 0.727923 12 1 0 1.026494 -0.827250 1.767036 13 1 0 0.888145 -2.182307 0.667920 14 6 0 0.275611 1.676922 0.527155 15 1 0 0.056857 2.726037 0.242148 16 1 0 0.626813 1.654687 1.576650 17 8 0 1.360217 1.337120 -0.342585 18 16 0 1.880580 -0.273470 -0.475341 19 8 0 3.215042 -0.401161 0.101180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401572 0.000000 3 C 2.433854 1.411041 0.000000 4 C 2.806196 2.432017 1.398126 0.000000 5 C 2.425132 2.800037 2.420889 1.398152 0.000000 6 C 1.397075 2.421517 2.798565 2.424168 1.398910 7 H 1.088178 2.163638 3.422183 3.894363 3.410382 8 H 3.895586 3.421311 2.161294 1.089410 2.158940 9 H 3.410271 3.888728 3.406932 2.158029 1.088736 10 H 2.156726 3.408406 3.888033 3.410179 2.159446 11 C 2.520647 1.480989 2.481327 3.770154 4.279088 12 H 3.229845 2.157917 2.872353 4.192800 4.828125 13 H 2.675068 2.175059 3.432281 4.598981 4.847688 14 C 3.791687 2.497099 1.503551 2.539642 3.814646 15 H 4.617957 3.445288 2.195611 2.698013 4.086607 16 H 4.202257 2.876252 2.180093 3.264743 4.474549 17 O 4.209131 2.903768 2.398084 3.510325 4.639163 18 S 3.811620 2.680918 3.032740 4.295703 5.067894 19 O 5.007679 3.861976 4.249420 5.589957 6.425156 6 7 8 9 10 6 C 0.000000 7 H 2.157956 0.000000 8 H 3.410384 4.983749 0.000000 9 H 2.159555 4.307235 2.483975 0.000000 10 H 1.089475 2.482748 4.307928 2.485720 0.000000 11 C 3.792327 2.750769 4.640706 5.367433 4.673262 12 H 4.441828 3.452495 4.964021 5.900797 5.334832 13 H 4.063781 2.447565 5.554434 5.917810 4.756018 14 C 4.300312 4.659608 2.764682 4.694005 5.389595 15 H 4.867579 5.570817 2.468711 4.777984 5.938636 16 H 4.847004 4.963198 3.496925 5.372140 5.918875 17 O 4.919909 4.907645 3.807213 5.552847 5.968798 18 S 4.870645 4.157740 4.923568 6.089470 5.798756 19 O 6.180417 5.193790 6.158347 7.466423 7.091892 11 12 13 14 15 11 C 0.000000 12 H 1.107965 0.000000 13 H 1.103827 1.750250 0.000000 14 C 2.813092 2.893442 3.910072 0.000000 15 H 3.907369 3.986393 4.996415 1.108929 0.000000 16 H 2.874797 2.521112 3.951785 1.106922 1.803756 17 O 2.722545 3.040785 3.691929 1.431182 1.992423 18 S 1.844612 2.462598 2.436315 2.717526 3.582987 19 O 2.639393 2.783231 2.984648 3.624932 4.446725 16 17 18 19 16 H 0.000000 17 O 2.078988 0.000000 18 S 3.082269 1.697763 0.000000 19 O 3.619730 2.580489 1.459271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231719 0.7100771 0.5832841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131690805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767110168021E-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=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281028 0.000018026 -0.000228450 2 6 -0.000066169 -0.000121401 -0.000562908 3 6 -0.000041702 -0.000092597 -0.000299133 4 6 -0.000135186 0.000014601 0.000264598 5 6 -0.000351018 0.000160007 0.000686864 6 6 -0.000388683 0.000117207 0.000466984 7 1 -0.000028560 0.000002175 -0.000037093 8 1 -0.000005205 0.000001771 0.000036387 9 1 -0.000021877 0.000017659 0.000106925 10 1 -0.000036508 0.000022510 0.000072293 11 6 -0.000042866 -0.000353573 -0.000800696 12 1 -0.000023397 -0.000088927 -0.000078252 13 1 -0.000016708 -0.000001361 -0.000119131 14 6 0.000035773 -0.000137446 -0.000410357 15 1 0.000003200 -0.000010698 -0.000032478 16 1 0.000010745 -0.000012567 -0.000036936 17 8 -0.000076767 -0.000226153 -0.000705878 18 16 0.001475784 0.000132493 0.000143007 19 8 -0.000009826 0.000558275 0.001534254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534254 RMS 0.000377142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 80 Step number 1 out of a maximum of 20 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.14997 # 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 -1.660470 -1.560735 0.121495 2 6 0 -0.628817 -0.648936 0.384459 3 6 0 -0.874664 0.736771 0.284101 4 6 0 -2.140846 1.195438 -0.092031 5 6 0 -3.161931 0.280368 -0.365258 6 6 0 -2.921965 -1.093442 -0.255279 7 1 0 -1.479503 -2.630402 0.206403 8 1 0 -2.330853 2.264377 -0.181956 9 1 0 -4.144806 0.638297 -0.667194 10 1 0 -3.721034 -1.802965 -0.467402 11 6 0 0.744220 -1.095010 0.714952 12 1 0 1.023224 -0.843139 1.757453 13 1 0 0.885232 -2.187705 0.645258 14 6 0 0.276330 1.674754 0.520486 15 1 0 0.057478 2.723960 0.235878 16 1 0 0.629305 1.652296 1.569377 17 8 0 1.358931 1.334366 -0.351495 18 16 0 1.888965 -0.272692 -0.474830 19 8 0 3.215998 -0.394394 0.120431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401725 0.000000 3 C 2.433612 1.410921 0.000000 4 C 2.805859 2.432075 1.398237 0.000000 5 C 2.425072 2.800420 2.421067 1.398078 0.000000 6 C 1.397029 2.421854 2.798581 2.423999 1.398940 7 H 1.088185 2.163695 3.421947 3.894033 3.410270 8 H 3.895251 3.421278 2.161314 1.089413 2.158838 9 H 3.410234 3.889103 3.407123 2.158025 1.088724 10 H 2.156710 3.408703 3.888038 3.410032 2.159469 11 C 2.520243 1.481026 2.482305 3.771071 4.279782 12 H 3.223897 2.156865 2.875562 4.193772 4.825318 13 H 2.673578 2.174436 3.432234 4.598521 4.846861 14 C 3.791936 2.497465 1.503488 2.539224 3.814512 15 H 4.617688 3.445215 2.195481 2.697505 4.086209 16 H 4.202737 2.877946 2.179918 3.262320 4.471966 17 O 4.209764 2.902802 2.397926 3.512131 4.642122 18 S 3.822714 2.686850 3.038524 4.305962 5.082266 19 O 5.014010 3.862267 4.247333 5.591823 6.431888 6 7 8 9 10 6 C 0.000000 7 H 2.157798 0.000000 8 H 3.410240 4.983421 0.000000 9 H 2.159614 4.307134 2.483951 0.000000 10 H 1.089463 2.482564 4.307825 2.485812 0.000000 11 C 3.792395 2.749727 4.641766 5.368170 4.673077 12 H 4.436018 3.444374 4.966668 5.897635 5.327216 13 H 4.062404 2.445516 5.554144 5.916933 4.754337 14 C 4.300443 4.660039 2.763781 4.693748 5.389747 15 H 4.867327 5.570671 2.467778 4.777522 5.938418 16 H 4.845613 4.964501 3.493472 5.368666 5.917157 17 O 4.922355 4.907886 3.808960 5.556555 5.971794 18 S 4.885374 4.167668 4.932479 6.105185 5.814970 19 O 6.189056 5.201428 6.158576 7.474506 7.102959 11 12 13 14 15 11 C 0.000000 12 H 1.108192 0.000000 13 H 1.103959 1.750394 0.000000 14 C 2.815728 2.903054 3.912150 0.000000 15 H 3.909688 3.996505 4.997722 1.108933 0.000000 16 H 2.879398 2.533326 3.957916 1.106919 1.803794 17 O 2.723425 3.049900 3.690920 1.431168 1.992426 18 S 1.844514 2.461302 2.435026 2.717312 3.583207 19 O 2.637045 2.772990 2.987286 3.617052 4.440013 16 17 18 19 16 H 0.000000 17 O 2.079227 0.000000 18 S 3.077516 1.696697 0.000000 19 O 3.602688 2.580702 1.459509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308710 0.7083063 0.5817877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660597162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769034075171E-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 -0.000251219 0.000019839 -0.000234243 2 6 -0.000057152 -0.000108042 -0.000518470 3 6 -0.000038118 -0.000082569 -0.000255822 4 6 -0.000120883 0.000019050 0.000285247 5 6 -0.000314957 0.000152506 0.000652171 6 6 -0.000341224 0.000114400 0.000410972 7 1 -0.000025771 0.000002888 -0.000038271 8 1 -0.000004516 0.000001617 0.000039352 9 1 -0.000018205 0.000016192 0.000101223 10 1 -0.000032304 0.000020527 0.000062524 11 6 -0.000035967 -0.000332149 -0.000746563 12 1 -0.000021667 -0.000083836 -0.000075010 13 1 -0.000015813 0.000000700 -0.000111524 14 6 0.000045003 -0.000129148 -0.000393565 15 1 0.000003852 -0.000010128 -0.000030951 16 1 0.000013963 -0.000011537 -0.000036967 17 8 -0.000105290 -0.000240747 -0.000726599 18 16 0.001379093 0.000100818 0.000153827 19 8 -0.000058825 0.000549622 0.001462668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462668 RMS 0.000357553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 81 Step number 1 out of a maximum of 20 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.41920 # 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 -1.664202 -1.560689 0.117491 2 6 0 -0.629561 -0.650690 0.375728 3 6 0 -0.874809 0.735337 0.280071 4 6 0 -2.143020 1.196112 -0.086948 5 6 0 -3.167293 0.282940 -0.354142 6 6 0 -2.928025 -1.091375 -0.248634 7 1 0 -1.483835 -2.630759 0.198601 8 1 0 -2.332282 2.265449 -0.173679 9 1 0 -4.152040 0.642600 -0.647761 10 1 0 -3.729521 -1.799598 -0.455829 11 6 0 0.743245 -1.100560 0.702182 12 1 0 1.020089 -0.858963 1.747924 13 1 0 0.882337 -2.192969 0.622821 14 6 0 0.277234 1.672613 0.513740 15 1 0 0.058259 2.721900 0.229535 16 1 0 0.632543 1.650003 1.561827 17 8 0 1.357259 1.331307 -0.361097 18 16 0 1.897180 -0.272075 -0.474240 19 8 0 3.216452 -0.387354 0.139840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401879 0.000000 3 C 2.433374 1.410803 0.000000 4 C 2.805533 2.432139 1.398348 0.000000 5 C 2.425013 2.800796 2.421234 1.398003 0.000000 6 C 1.396980 2.422182 2.798590 2.423834 1.398971 7 H 1.088191 2.163754 3.421718 3.893713 3.410160 8 H 3.894925 3.421253 2.161333 1.089415 2.158739 9 H 3.410195 3.889471 3.407304 2.158020 1.088712 10 H 2.156692 3.408992 3.888037 3.409888 2.159491 11 C 2.519798 1.481065 2.483303 3.771996 4.280444 12 H 3.218097 2.155841 2.878719 4.194681 4.822530 13 H 2.672077 2.173826 3.432202 4.598090 4.846038 14 C 3.792153 2.497811 1.503426 2.538801 3.814338 15 H 4.617357 3.445117 2.195359 2.697002 4.085754 16 H 4.203532 2.879744 2.179821 3.260096 4.469737 17 O 4.209740 2.901495 2.397582 3.513600 4.644426 18 S 3.833290 2.692622 3.044303 4.316107 5.096209 19 O 5.019760 3.862228 4.244822 5.593097 6.437819 6 7 8 9 10 6 C 0.000000 7 H 2.157639 0.000000 8 H 3.410102 4.983102 0.000000 9 H 2.159672 4.307032 2.483931 0.000000 10 H 1.089452 2.482380 4.307724 2.485898 0.000000 11 C 3.792408 2.748635 4.642846 5.368871 4.672824 12 H 4.430335 3.436467 4.969196 5.894482 5.319786 13 H 4.061010 2.443439 5.553889 5.916062 4.752627 14 C 4.300526 4.660438 2.762892 4.693451 5.389842 15 H 4.866991 5.570455 2.466904 4.777003 5.938092 16 H 4.844643 4.966121 3.490121 5.365573 5.915935 17 O 4.923991 4.907448 3.810572 5.559575 5.973849 18 S 4.899464 4.177005 4.941428 6.120441 5.830388 19 O 6.196867 5.208553 6.158255 7.481698 7.113072 11 12 13 14 15 11 C 0.000000 12 H 1.108417 0.000000 13 H 1.104085 1.750544 0.000000 14 C 2.818362 2.912717 3.914176 0.000000 15 H 3.912007 4.006645 4.998971 1.108930 0.000000 16 H 2.883893 2.545532 3.963907 1.106906 1.803820 17 O 2.724252 3.059238 3.689738 1.431182 1.992484 18 S 1.844430 2.460029 2.433779 2.717010 3.583408 19 O 2.634700 2.762673 2.990252 3.608638 4.432797 16 17 18 19 16 H 0.000000 17 O 2.079522 0.000000 18 S 3.072337 1.695627 0.000000 19 O 3.584613 2.580956 1.459748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382492 0.7066563 0.5804115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254282472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770856863081E-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=4.71D-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 -0.000225671 0.000021189 -0.000237249 2 6 -0.000049203 -0.000096670 -0.000478541 3 6 -0.000033951 -0.000074234 -0.000219514 4 6 -0.000106813 0.000022075 0.000299265 5 6 -0.000282462 0.000144965 0.000619187 6 6 -0.000300338 0.000111563 0.000362439 7 1 -0.000023437 0.000003580 -0.000038949 8 1 -0.000003683 0.000001296 0.000041408 9 1 -0.000014894 0.000014796 0.000095883 10 1 -0.000028696 0.000018850 0.000054162 11 6 -0.000029983 -0.000312947 -0.000696324 12 1 -0.000020193 -0.000079112 -0.000071909 13 1 -0.000014972 0.000002472 -0.000104435 14 6 0.000052629 -0.000121607 -0.000377902 15 1 0.000004410 -0.000009663 -0.000029710 16 1 0.000016290 -0.000010494 -0.000036954 17 8 -0.000124941 -0.000251852 -0.000734198 18 16 0.001287584 0.000073234 0.000163801 19 8 -0.000101675 0.000542560 0.001389539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389539 RMS 0.000339089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 82 Step number 1 out of a maximum of 20 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.68844 # 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 -1.667701 -1.560594 0.113232 2 6 0 -0.630235 -0.652380 0.367212 3 6 0 -0.874896 0.733963 0.276427 4 6 0 -2.145089 1.196842 -0.081391 5 6 0 -3.172365 0.285547 -0.343008 6 6 0 -2.933702 -1.089276 -0.242448 7 1 0 -1.487899 -2.631066 0.190282 8 1 0 -2.333669 2.266581 -0.164607 9 1 0 -4.158903 0.646924 -0.628348 10 1 0 -3.737444 -1.796215 -0.445223 11 6 0 0.742318 -1.106078 0.689606 12 1 0 1.017067 -0.874734 1.738452 13 1 0 0.879459 -2.198111 0.600602 14 6 0 0.278307 1.670500 0.506916 15 1 0 0.059189 2.719847 0.223079 16 1 0 0.636417 1.647833 1.554026 17 8 0 1.355278 1.327968 -0.371266 18 16 0 1.905217 -0.271609 -0.473570 19 8 0 3.216415 -0.380026 0.159335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402032 0.000000 3 C 2.433140 1.410690 0.000000 4 C 2.805215 2.432210 1.398457 0.000000 5 C 2.424955 2.801168 2.421392 1.397926 0.000000 6 C 1.396928 2.422503 2.798592 2.423672 1.399004 7 H 1.088198 2.163814 3.421493 3.893403 3.410052 8 H 3.894608 3.421234 2.161353 1.089416 2.158641 9 H 3.410156 3.889836 3.407477 2.158012 1.088701 10 H 2.156670 3.409275 3.888029 3.409745 2.159513 11 C 2.519322 1.481109 2.484320 3.772930 4.281081 12 H 3.212433 2.154842 2.881830 4.195532 4.819758 13 H 2.670576 2.173231 3.432187 4.597685 4.845227 14 C 3.792348 2.498146 1.503363 2.538367 3.814131 15 H 4.616968 3.444995 2.195244 2.696496 4.085243 16 H 4.204623 2.881651 2.179789 3.258030 4.467816 17 O 4.209148 2.899894 2.397086 3.514796 4.646180 18 S 3.843379 2.698225 3.050032 4.326099 5.109726 19 O 5.024983 3.861879 4.241875 5.593763 6.442968 6 7 8 9 10 6 C 0.000000 7 H 2.157479 0.000000 8 H 3.409966 4.982791 0.000000 9 H 2.159728 4.306928 2.483913 0.000000 10 H 1.089441 2.482196 4.307626 2.485979 0.000000 11 C 3.792378 2.747504 4.643942 5.369542 4.672515 12 H 4.424767 3.428758 4.971612 5.891337 5.312527 13 H 4.059611 2.441351 5.553665 5.915203 4.750901 14 C 4.300571 4.660816 2.762005 4.693118 5.389892 15 H 4.866573 5.570173 2.466073 4.776425 5.937665 16 H 4.844051 4.968047 3.486826 5.362804 5.915161 17 O 4.924937 4.906418 3.812089 5.562023 5.975099 18 S 4.912955 4.185806 4.950355 6.135243 5.845071 19 O 6.203902 5.215238 6.157344 7.488016 7.122306 11 12 13 14 15 11 C 0.000000 12 H 1.108640 0.000000 13 H 1.104204 1.750704 0.000000 14 C 2.821004 2.922441 3.916160 0.000000 15 H 3.914335 4.016827 5.000168 1.108921 0.000000 16 H 2.888332 2.557783 3.969808 1.106886 1.803837 17 O 2.725023 3.068745 3.688382 1.431222 1.992591 18 S 1.844356 2.458782 2.432577 2.716610 3.583567 19 O 2.632393 2.752359 2.993579 3.599714 4.425082 16 17 18 19 16 H 0.000000 17 O 2.079861 0.000000 18 S 3.066799 1.694564 0.000000 19 O 3.565637 2.581204 1.459987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453132 0.7051196 0.5791484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907902297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772584689086E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203717 0.000022172 -0.000237432 2 6 -0.000042249 -0.000087002 -0.000442594 3 6 -0.000029551 -0.000067217 -0.000189413 4 6 -0.000093173 0.000023786 0.000307307 5 6 -0.000253160 0.000137235 0.000587556 6 6 -0.000265084 0.000108551 0.000320772 7 1 -0.000021479 0.000004238 -0.000039127 8 1 -0.000002768 0.000000849 0.000042630 9 1 -0.000011891 0.000013446 0.000090831 10 1 -0.000025567 0.000017424 0.000047076 11 6 -0.000024748 -0.000295530 -0.000649954 12 1 -0.000018933 -0.000074741 -0.000069037 13 1 -0.000014173 0.000004078 -0.000097870 14 6 0.000058541 -0.000114574 -0.000363033 15 1 0.000004849 -0.000009265 -0.000028689 16 1 0.000017830 -0.000009441 -0.000036820 17 8 -0.000136968 -0.000259261 -0.000730393 18 16 0.001201332 0.000050297 0.000172650 19 8 -0.000139092 0.000534954 0.001315538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315538 RMS 0.000321464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 83 Step number 1 out of a maximum of 20 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.95768 # 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 -1.670998 -1.560457 0.108753 2 6 0 -0.630843 -0.654018 0.358886 3 6 0 -0.874915 0.732636 0.273108 4 6 0 -2.147040 1.197614 -0.075428 5 6 0 -3.177162 0.288180 -0.331862 6 6 0 -2.939038 -1.087151 -0.236664 7 1 0 -1.491740 -2.631326 0.181520 8 1 0 -2.334980 2.267754 -0.154855 9 1 0 -4.165412 0.651260 -0.608956 10 1 0 -3.744875 -1.792819 -0.435461 11 6 0 0.741433 -1.111576 0.677207 12 1 0 1.014136 -0.890478 1.729025 13 1 0 0.876596 -2.203142 0.578567 14 6 0 0.279532 1.668415 0.500008 15 1 0 0.060253 2.717797 0.216477 16 1 0 0.640816 1.645809 1.546003 17 8 0 1.353064 1.324376 -0.381885 18 16 0 1.913075 -0.271277 -0.472819 19 8 0 3.215898 -0.372413 0.178864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402185 0.000000 3 C 2.432908 1.410581 0.000000 4 C 2.804906 2.432288 1.398565 0.000000 5 C 2.424899 2.801538 2.421543 1.397848 0.000000 6 C 1.396874 2.422819 2.798588 2.423511 1.399036 7 H 1.088204 2.163874 3.421272 3.893099 3.409945 8 H 3.894299 3.421223 2.161372 1.089417 2.158544 9 H 3.410117 3.890199 3.407642 2.158003 1.088689 10 H 2.156647 3.409553 3.888015 3.409602 2.159534 11 C 2.518821 1.481158 2.485357 3.773870 4.281697 12 H 3.206884 2.153869 2.884911 4.196334 4.816998 13 H 2.669083 2.172652 3.432185 4.597306 4.844432 14 C 3.792527 2.498478 1.503301 2.537919 3.813894 15 H 4.616524 3.444856 2.195133 2.695980 4.084675 16 H 4.205986 2.883672 2.179813 3.256080 4.466149 17 O 4.208081 2.898046 2.396469 3.515780 4.647489 18 S 3.853024 2.703653 3.055673 4.335908 5.122829 19 O 5.029724 3.861234 4.238487 5.593814 6.447360 6 7 8 9 10 6 C 0.000000 7 H 2.157320 0.000000 8 H 3.409833 4.982488 0.000000 9 H 2.159783 4.306825 2.483897 0.000000 10 H 1.089431 2.482011 4.307528 2.486055 0.000000 11 C 3.792312 2.746344 4.645053 5.370189 4.672160 12 H 4.419299 3.421219 4.973933 5.888194 5.305413 13 H 4.058214 2.439262 5.553471 5.914360 4.749169 14 C 4.300584 4.661181 2.761110 4.692753 5.389907 15 H 4.866078 5.569831 2.465272 4.775789 5.937144 16 H 4.843792 4.970260 3.483546 5.360298 5.914782 17 O 4.925311 4.904887 3.813551 5.564011 5.975680 18 S 4.925893 4.194133 4.959209 6.149602 5.859086 19 O 6.210214 5.221547 6.155818 7.493484 7.130730 11 12 13 14 15 11 C 0.000000 12 H 1.108861 0.000000 13 H 1.104316 1.750874 0.000000 14 C 2.823668 2.932244 3.918113 0.000000 15 H 3.916680 4.027077 5.001317 1.108908 0.000000 16 H 2.892767 2.570139 3.975669 1.106861 1.803844 17 O 2.725735 3.078375 3.686852 1.431282 1.992742 18 S 1.844290 2.457563 2.431420 2.716111 3.583664 19 O 2.630149 2.742106 2.997277 3.590315 4.416890 16 17 18 19 16 H 0.000000 17 O 2.080233 0.000000 18 S 3.060964 1.693515 0.000000 19 O 3.545890 2.581412 1.460228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520704 0.7036881 0.5779903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1616074432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774221933344E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184850 0.000022852 -0.000234939 2 6 -0.000036179 -0.000078707 -0.000410100 3 6 -0.000025160 -0.000061285 -0.000164735 4 6 -0.000080158 0.000024319 0.000309994 5 6 -0.000226665 0.000129326 0.000556999 6 6 -0.000234562 0.000105205 0.000285290 7 1 -0.000019829 0.000004846 -0.000038834 8 1 -0.000001817 0.000000313 0.000043100 9 1 -0.000009154 0.000012131 0.000086011 10 1 -0.000022824 0.000016197 0.000041129 11 6 -0.000020123 -0.000279517 -0.000607205 12 1 -0.000017853 -0.000070692 -0.000066446 13 1 -0.000013408 0.000005615 -0.000091795 14 6 0.000062736 -0.000107863 -0.000348663 15 1 0.000005159 -0.000008904 -0.000027828 16 1 0.000018686 -0.000008384 -0.000036498 17 8 -0.000142503 -0.000262953 -0.000716840 18 16 0.001120091 0.000032001 0.000180284 19 8 -0.000171586 0.000525501 0.001241077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241077 RMS 0.000304430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 84 Step number 1 out of a maximum of 20 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.22693 # 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 -1.674122 -1.560284 0.104092 2 6 0 -0.631388 -0.655616 0.350724 3 6 0 -0.874861 0.731344 0.270054 4 6 0 -2.148863 1.198412 -0.069128 5 6 0 -3.181703 0.290828 -0.320704 6 6 0 -2.944076 -1.085004 -0.231219 7 1 0 -1.495401 -2.631542 0.172389 8 1 0 -2.336191 2.268952 -0.144531 9 1 0 -4.171588 0.655595 -0.589576 10 1 0 -3.751881 -1.789411 -0.426415 11 6 0 0.740587 -1.117068 0.664954 12 1 0 1.011279 -0.906226 1.719625 13 1 0 0.873747 -2.208073 0.556666 14 6 0 0.280890 1.666360 0.493013 15 1 0 0.061433 2.715745 0.209694 16 1 0 0.645635 1.643949 1.537780 17 8 0 1.350687 1.320563 -0.392848 18 16 0 1.920760 -0.271060 -0.471988 19 8 0 3.214914 -0.364531 0.198386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402337 0.000000 3 C 2.432678 1.410477 0.000000 4 C 2.804601 2.432371 1.398671 0.000000 5 C 2.424844 2.801907 2.421688 1.397769 0.000000 6 C 1.396820 2.423130 2.798580 2.423351 1.399067 7 H 1.088210 2.163934 3.421055 3.892801 3.409840 8 H 3.893995 3.421217 2.161390 1.089418 2.158449 9 H 3.410078 3.890561 3.407802 2.157993 1.088678 10 H 2.156622 3.409827 3.887998 3.409459 2.159554 11 C 2.518299 1.481214 2.486412 3.774818 4.282296 12 H 3.201425 2.152917 2.887978 4.197099 4.814248 13 H 2.667601 2.172088 3.432193 4.596948 4.843652 14 C 3.792699 2.498813 1.503239 2.537456 3.813630 15 H 4.616029 3.444700 2.195025 2.695450 4.084051 16 H 4.207593 2.885808 2.179881 3.254209 4.464685 17 O 4.206625 2.895997 2.395762 3.516613 4.648453 18 S 3.862272 2.708910 3.061198 4.345512 5.135536 19 O 5.034024 3.860308 4.234659 5.593252 6.451020 6 7 8 9 10 6 C 0.000000 7 H 2.157160 0.000000 8 H 3.409701 4.982189 0.000000 9 H 2.159837 4.306721 2.483882 0.000000 10 H 1.089422 2.481825 4.307429 2.486128 0.000000 11 C 3.792216 2.745159 4.646177 5.370815 4.671767 12 H 4.413909 3.413811 4.976182 5.885050 5.298415 13 H 4.056824 2.437182 5.553299 5.913534 4.747438 14 C 4.300573 4.661542 2.760198 4.692357 5.389893 15 H 4.865509 5.569435 2.464488 4.775094 5.936534 16 H 4.843817 4.972741 3.480242 5.357996 5.914742 17 O 4.925227 4.902943 3.814993 5.565645 5.975723 18 S 4.938330 4.202054 4.967949 6.163540 5.872506 19 O 6.215851 5.227532 6.153665 7.498131 7.138410 11 12 13 14 15 11 C 0.000000 12 H 1.109080 0.000000 13 H 1.104423 1.751056 0.000000 14 C 2.826368 2.942149 3.920046 0.000000 15 H 3.919052 4.037421 5.002422 1.108891 0.000000 16 H 2.897250 2.582664 3.981544 1.106832 1.803843 17 O 2.726392 3.088094 3.685149 1.431359 1.992929 18 S 1.844227 2.456371 2.430306 2.715510 3.583684 19 O 2.627983 2.731961 3.001346 3.580478 4.408251 16 17 18 19 16 H 0.000000 17 O 2.080625 0.000000 18 S 3.054893 1.692486 0.000000 19 O 3.525503 2.581559 1.460470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585282 0.7023537 0.5769286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373187990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775771534672E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168569 0.000023282 -0.000229985 2 6 -0.000030904 -0.000071541 -0.000380554 3 6 -0.000020983 -0.000056196 -0.000144723 4 6 -0.000067850 0.000023841 0.000307970 5 6 -0.000202657 0.000121230 0.000527258 6 6 -0.000208006 0.000101468 0.000255250 7 1 -0.000018429 0.000005393 -0.000038109 8 1 -0.000000866 -0.000000277 0.000042902 9 1 -0.000006638 0.000010840 0.000081371 10 1 -0.000020393 0.000015117 0.000036178 11 6 -0.000015989 -0.000264582 -0.000567700 12 1 -0.000016925 -0.000066920 -0.000064161 13 1 -0.000012672 0.000007155 -0.000086155 14 6 0.000065278 -0.000101347 -0.000334522 15 1 0.000005338 -0.000008558 -0.000027072 16 1 0.000018960 -0.000007331 -0.000035949 17 8 -0.000142601 -0.000263066 -0.000695122 18 16 0.001043468 0.000018037 0.000186711 19 8 -0.000199560 0.000513452 0.001166412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166412 RMS 0.000287791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 85 Step number 1 out of a maximum of 20 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.49617 # 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 -1.677101 -1.560078 0.099284 2 6 0 -0.631875 -0.657182 0.342697 3 6 0 -0.874727 0.730076 0.267207 4 6 0 -2.150553 1.199225 -0.062551 5 6 0 -3.186005 0.293480 -0.309534 6 6 0 -2.948854 -1.082843 -0.226052 7 1 0 -1.498921 -2.631718 0.162959 8 1 0 -2.337282 2.270158 -0.133741 9 1 0 -4.177455 0.659920 -0.570199 10 1 0 -3.758527 -1.785995 -0.417955 11 6 0 0.739776 -1.122565 0.652815 12 1 0 1.008478 -0.922015 1.710227 13 1 0 0.870912 -2.212912 0.534838 14 6 0 0.282363 1.664338 0.485926 15 1 0 0.062710 2.713687 0.202702 16 1 0 0.650773 1.642271 1.529381 17 8 0 1.348210 1.316560 -0.404056 18 16 0 1.928280 -0.270936 -0.471078 19 8 0 3.213474 -0.356402 0.217873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402487 0.000000 3 C 2.432449 1.410376 0.000000 4 C 2.804300 2.432458 1.398775 0.000000 5 C 2.424790 2.802275 2.421828 1.397689 0.000000 6 C 1.396765 2.423439 2.798568 2.423190 1.399098 7 H 1.088216 2.163994 3.420840 3.892506 3.409734 8 H 3.893694 3.421217 2.161407 1.089419 2.158353 9 H 3.410040 3.890922 3.407959 2.157983 1.088667 10 H 2.156596 3.410098 3.887977 3.409316 2.159573 11 C 2.517759 1.481277 2.487487 3.775772 4.282880 12 H 3.196029 2.151984 2.891050 4.197842 4.811502 13 H 2.666134 2.171539 3.432209 4.596607 4.842886 14 C 3.792868 2.499159 1.503176 2.536973 3.813342 15 H 4.615486 3.444532 2.194917 2.694900 4.083373 16 H 4.209420 2.888059 2.179984 3.252377 4.463374 17 O 4.204867 2.893792 2.394997 3.517348 4.649165 18 S 3.871172 2.714002 3.066584 4.354898 5.147871 19 O 5.037919 3.859113 4.230397 5.592083 6.453979 6 7 8 9 10 6 C 0.000000 7 H 2.157000 0.000000 8 H 3.409568 4.981894 0.000000 9 H 2.159889 4.306617 2.483867 0.000000 10 H 1.089413 2.481638 4.307330 2.486198 0.000000 11 C 3.792094 2.743951 4.647313 5.371422 4.671340 12 H 4.408574 3.406490 4.978383 5.881901 5.291499 13 H 4.055443 2.435118 5.553145 5.912722 4.745711 14 C 4.300544 4.661907 2.759265 4.691932 5.389860 15 H 4.864873 5.568988 2.463711 4.774341 5.935841 16 H 4.844079 4.975467 3.476878 5.355840 5.914985 17 O 4.924793 4.900670 3.816447 5.567024 5.975350 18 S 4.950320 4.209632 4.976542 6.177079 5.885405 19 O 6.220858 5.233235 6.150881 7.501986 7.145405 11 12 13 14 15 11 C 0.000000 12 H 1.109297 0.000000 13 H 1.104524 1.751250 0.000000 14 C 2.829117 2.952182 3.921970 0.000000 15 H 3.921460 4.047893 5.003487 1.108872 0.000000 16 H 2.901828 2.595424 3.987482 1.106802 1.803836 17 O 2.726994 3.097875 3.683274 1.431450 1.993146 18 S 1.844166 2.455205 2.429232 2.714808 3.583616 19 O 2.625902 2.721956 3.005777 3.570246 4.399204 16 17 18 19 16 H 0.000000 17 O 2.081029 0.000000 18 S 3.048642 1.691483 0.000000 19 O 3.504595 2.581629 1.460713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646937 0.7011081 0.5759547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173666105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777235332887E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-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 -0.000154443 0.000023501 -0.000222840 2 6 -0.000026327 -0.000065281 -0.000353470 3 6 -0.000017174 -0.000051751 -0.000128640 4 6 -0.000056313 0.000022524 0.000301865 5 6 -0.000180835 0.000112991 0.000498106 6 6 -0.000184726 0.000097298 0.000229904 7 1 -0.000017232 0.000005871 -0.000037002 8 1 0.000000062 -0.000000890 0.000042122 9 1 -0.000004311 0.000009569 0.000076868 10 1 -0.000018213 0.000014142 0.000032081 11 6 -0.000012256 -0.000250438 -0.000530994 12 1 -0.000016126 -0.000063377 -0.000062188 13 1 -0.000011960 0.000008754 -0.000080879 14 6 0.000066282 -0.000094938 -0.000320369 15 1 0.000005392 -0.000008214 -0.000026368 16 1 0.000018752 -0.000006294 -0.000035151 17 8 -0.000138263 -0.000259831 -0.000666741 18 16 0.000971019 0.000007935 0.000191983 19 8 -0.000223328 0.000498430 0.001091713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091713 RMS 0.000271405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 86 Step number 1 out of a maximum of 20 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.76542 # 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 -1.679959 -1.559846 0.094363 2 6 0 -0.632308 -0.658724 0.334774 3 6 0 -0.874512 0.728823 0.264514 4 6 0 -2.152105 1.200039 -0.055754 5 6 0 -3.190086 0.296128 -0.298347 6 6 0 -2.953409 -1.080672 -0.221101 7 1 0 -1.502334 -2.631855 0.153296 8 1 0 -2.338237 2.271358 -0.122578 9 1 0 -4.183031 0.664225 -0.550811 10 1 0 -3.764869 -1.782574 -0.409957 11 6 0 0.738996 -1.128077 0.640750 12 1 0 1.005719 -0.937887 1.700800 13 1 0 0.868088 -2.217665 0.513015 14 6 0 0.283930 1.662350 0.478739 15 1 0 0.064064 2.711622 0.195476 16 1 0 0.656139 1.640789 1.520823 17 8 0 1.345691 1.312400 -0.415426 18 16 0 1.935644 -0.270884 -0.470092 19 8 0 3.211588 -0.348053 0.237306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402638 0.000000 3 C 2.432222 1.410278 0.000000 4 C 2.804001 2.432549 1.398878 0.000000 5 C 2.424736 2.802644 2.421967 1.397609 0.000000 6 C 1.396710 2.423746 2.798554 2.423028 1.399128 7 H 1.088222 2.164053 3.420627 3.892212 3.409629 8 H 3.893394 3.421220 2.161423 1.089420 2.158258 9 H 3.410002 3.891284 3.408112 2.157971 1.088657 10 H 2.156570 3.410367 3.887954 3.409171 2.159591 11 C 2.517202 1.481346 2.488581 3.776731 4.283450 12 H 3.190665 2.151067 2.894150 4.198578 4.808759 13 H 2.664684 2.171003 3.432229 4.596277 4.842132 14 C 3.793041 2.499521 1.503114 2.536470 3.813032 15 H 4.614898 3.444353 2.194809 2.694328 4.082642 16 H 4.211438 2.890427 2.180112 3.250553 4.462168 17 O 4.202885 2.891472 2.394198 3.518034 4.649709 18 S 3.879771 2.718935 3.071813 4.364056 5.159856 19 O 5.041439 3.857661 4.225708 5.590319 6.456262 6 7 8 9 10 6 C 0.000000 7 H 2.156840 0.000000 8 H 3.409435 4.981600 0.000000 9 H 2.159941 4.306512 2.483853 0.000000 10 H 1.089404 2.481450 4.307230 2.486267 0.000000 11 C 3.791950 2.742722 4.648461 5.372012 4.670883 12 H 4.403269 3.399210 4.980562 5.878745 5.284628 13 H 4.054074 2.433075 5.553002 5.911922 4.743993 14 C 4.300501 4.662280 2.758303 4.691478 5.389810 15 H 4.864172 5.568495 2.462934 4.773531 5.935072 16 H 4.844531 4.978416 3.473425 5.353776 5.915458 17 O 4.924106 4.898147 3.817943 5.568234 5.974673 18 S 4.961914 4.216930 4.984960 6.190245 5.897853 19 O 6.225275 5.238690 6.147470 7.505080 7.151765 11 12 13 14 15 11 C 0.000000 12 H 1.109513 0.000000 13 H 1.104620 1.751459 0.000000 14 C 2.831928 2.962371 3.923893 0.000000 15 H 3.923912 4.058525 5.004514 1.108851 0.000000 16 H 2.906546 2.608479 3.993528 1.106772 1.803825 17 O 2.727547 3.107698 3.681232 1.431549 1.993387 18 S 1.844103 2.454063 2.428196 2.714008 3.583453 19 O 2.623912 2.712117 3.010558 3.559662 4.389791 16 17 18 19 16 H 0.000000 17 O 2.081437 0.000000 18 S 3.042264 1.690509 0.000000 19 O 3.483278 2.581614 1.460958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705725 0.6999438 0.5750603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012149124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778614387121E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-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 -0.000142084 0.000023540 -0.000213780 2 6 -0.000022361 -0.000059742 -0.000328403 3 6 -0.000013848 -0.000047786 -0.000115782 4 6 -0.000045580 0.000020545 0.000292278 5 6 -0.000160930 0.000104646 0.000469358 6 6 -0.000164146 0.000092699 0.000208511 7 1 -0.000016192 0.000006279 -0.000035563 8 1 0.000000948 -0.000001505 0.000040839 9 1 -0.000002143 0.000008315 0.000072463 10 1 -0.000016232 0.000013235 0.000028704 11 6 -0.000008833 -0.000236847 -0.000496633 12 1 -0.000015436 -0.000060011 -0.000060519 13 1 -0.000011268 0.000010453 -0.000075896 14 6 0.000065913 -0.000088585 -0.000306007 15 1 0.000005333 -0.000007864 -0.000025667 16 1 0.000018153 -0.000005288 -0.000034103 17 8 -0.000130440 -0.000253557 -0.000633079 18 16 0.000902309 0.000001148 0.000196166 19 8 -0.000243162 0.000480324 0.001017115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017115 RMS 0.000255180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 87 Step number 1 out of a maximum of 20 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.03466 # 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 -1.682719 -1.559592 0.089360 2 6 0 -0.632693 -0.660249 0.326930 3 6 0 -0.874213 0.727577 0.261925 4 6 0 -2.153518 1.200843 -0.048791 5 6 0 -3.193962 0.298760 -0.287138 6 6 0 -2.957771 -1.078496 -0.216308 7 1 0 -1.505671 -2.631957 0.143461 8 1 0 -2.339046 2.272539 -0.111132 9 1 0 -4.188337 0.668498 -0.531399 10 1 0 -3.770957 -1.779152 -0.402305 11 6 0 0.738243 -1.133613 0.628721 12 1 0 1.002987 -0.953881 1.691313 13 1 0 0.865274 -2.222336 0.491127 14 6 0 0.285574 1.660401 0.471450 15 1 0 0.065476 2.709549 0.187995 16 1 0 0.661653 1.639513 1.512127 17 8 0 1.343180 1.308115 -0.426883 18 16 0 1.942866 -0.270884 -0.469028 19 8 0 3.209264 -0.339512 0.256672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402787 0.000000 3 C 2.431995 1.410184 0.000000 4 C 2.803701 2.432641 1.398980 0.000000 5 C 2.424682 2.803013 2.422104 1.397529 0.000000 6 C 1.396655 2.424052 2.798539 2.422865 1.399157 7 H 1.088228 2.164113 3.420415 3.891918 3.409523 8 H 3.893095 3.421226 2.161438 1.089421 2.158161 9 H 3.409963 3.891646 3.408265 2.157960 1.088646 10 H 2.156543 3.410634 3.887931 3.409025 2.159608 11 C 2.516629 1.481423 2.489695 3.777696 4.284009 12 H 3.185303 2.150164 2.897297 4.199324 4.806013 13 H 2.663253 2.170479 3.432249 4.595952 4.841387 14 C 3.793221 2.499903 1.503053 2.535944 3.812702 15 H 4.614269 3.444166 2.194697 2.693732 4.081861 16 H 4.213623 2.892910 2.180257 3.248705 4.461025 17 O 4.200752 2.889077 2.393390 3.518715 4.650160 18 S 3.888114 2.723721 3.076874 4.372979 5.171517 19 O 5.044610 3.855962 4.220604 5.587973 6.457897 6 7 8 9 10 6 C 0.000000 7 H 2.156680 0.000000 8 H 3.409299 4.981306 0.000000 9 H 2.159992 4.306407 2.483837 0.000000 10 H 1.089396 2.481261 4.307127 2.486335 0.000000 11 C 3.791785 2.741470 4.649619 5.372585 4.670398 12 H 4.397971 3.391924 4.982748 5.875577 5.277769 13 H 4.052717 2.431058 5.552863 5.911131 4.742286 14 C 4.300449 4.662668 2.757308 4.690997 5.389750 15 H 4.863412 5.567959 2.462150 4.772666 5.934231 16 H 4.845131 4.981566 3.469854 5.351754 5.916109 17 O 4.923255 4.895448 3.819503 5.569355 5.973794 18 S 4.973163 4.224005 4.993182 6.203062 5.909915 19 O 6.229136 5.243924 6.143439 7.507440 7.157534 11 12 13 14 15 11 C 0.000000 12 H 1.109727 0.000000 13 H 1.104711 1.751681 0.000000 14 C 2.834811 2.972745 3.925822 0.000000 15 H 3.926417 4.069350 5.005502 1.108829 0.000000 16 H 2.911443 2.621890 3.999722 1.106743 1.803810 17 O 2.728056 3.117550 3.679025 1.431656 1.993645 18 S 1.844037 2.452944 2.427193 2.713112 3.583191 19 O 2.622016 2.702463 3.015673 3.548767 4.380057 16 17 18 19 16 H 0.000000 17 O 2.081842 0.000000 18 S 3.035803 1.689568 0.000000 19 O 3.461652 2.581511 1.461203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761690 0.6988537 0.5742377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883632320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779909250496E-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=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131187 0.000023424 -0.000203095 2 6 -0.000018922 -0.000054748 -0.000304939 3 6 -0.000011044 -0.000044170 -0.000105501 4 6 -0.000035695 0.000018063 0.000279784 5 6 -0.000142706 0.000096271 0.000440837 6 6 -0.000145738 0.000087673 0.000190389 7 1 -0.000015274 0.000006614 -0.000033845 8 1 0.000001774 -0.000002101 0.000039146 9 1 -0.000000113 0.000007078 0.000068123 10 1 -0.000014412 0.000012373 0.000025910 11 6 -0.000005669 -0.000223611 -0.000464160 12 1 -0.000014835 -0.000056776 -0.000059138 13 1 -0.000010592 0.000012279 -0.000071132 14 6 0.000064342 -0.000082262 -0.000291277 15 1 0.000005174 -0.000007508 -0.000024930 16 1 0.000017248 -0.000004324 -0.000032819 17 8 -0.000120000 -0.000244599 -0.000595402 18 16 0.000836894 -0.000002886 0.000199285 19 8 -0.000259245 0.000459210 0.000942764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942764 RMS 0.000239062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 88 Step number 1 out of a maximum of 20 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.30391 # 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 -1.685399 -1.559320 0.084305 2 6 0 -0.633033 -0.661763 0.319140 3 6 0 -0.873831 0.726331 0.259396 4 6 0 -2.154792 1.201630 -0.041706 5 6 0 -3.197648 0.301371 -0.275903 6 6 0 -2.961970 -1.076323 -0.211620 7 1 0 -1.508956 -2.632026 0.133512 8 1 0 -2.339700 2.273689 -0.099479 9 1 0 -4.193389 0.672732 -0.511951 10 1 0 -3.776834 -1.775733 -0.394892 11 6 0 0.737514 -1.139182 0.616690 12 1 0 1.000271 -0.970038 1.681733 13 1 0 0.862470 -2.226925 0.469105 14 6 0 0.287279 1.658491 0.464055 15 1 0 0.066926 2.707468 0.180246 16 1 0 0.667243 1.638452 1.503308 17 8 0 1.340719 1.303735 -0.438368 18 16 0 1.949956 -0.270918 -0.467888 19 8 0 3.206512 -0.330813 0.275962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402936 0.000000 3 C 2.431769 1.410092 0.000000 4 C 2.803400 2.432734 1.399082 0.000000 5 C 2.424627 2.803383 2.422243 1.397449 0.000000 6 C 1.396599 2.424359 2.798525 2.422700 1.399184 7 H 1.088234 2.164171 3.420204 3.891622 3.409417 8 H 3.892794 3.421233 2.161453 1.089422 2.158064 9 H 3.409925 3.892007 3.408417 2.157948 1.088635 10 H 2.156516 3.410902 3.887909 3.408878 2.159624 11 C 2.516040 1.481507 2.490830 3.778667 4.284556 12 H 3.179914 2.149273 2.900512 4.200096 4.803264 13 H 2.661843 2.169966 3.432265 4.595627 4.840648 14 C 3.793412 2.500311 1.502992 2.535395 3.812352 15 H 4.613602 3.443973 2.194582 2.693110 4.081031 16 H 4.215951 2.895507 2.180411 3.246809 4.459906 17 O 4.198531 2.886641 2.392594 3.519427 4.650581 18 S 3.896242 2.728370 3.081756 4.381664 5.182875 19 O 5.047451 3.854024 4.215096 5.585059 6.458907 6 7 8 9 10 6 C 0.000000 7 H 2.156520 0.000000 8 H 3.409161 4.981011 0.000000 9 H 2.160042 4.306301 2.483820 0.000000 10 H 1.089388 2.481072 4.307023 2.486403 0.000000 11 C 3.791600 2.740196 4.650789 5.373143 4.669885 12 H 4.392657 3.384585 4.984966 5.872397 5.270886 13 H 4.051372 2.429072 5.552721 5.910346 4.740591 14 C 4.300391 4.663074 2.756276 4.690490 5.389684 15 H 4.862596 5.567386 2.461353 4.771747 5.933326 16 H 4.845840 4.984894 3.466145 5.349732 5.916894 17 O 4.922319 4.892639 3.821144 5.570451 5.972802 18 S 4.984111 4.230908 5.001189 6.215553 5.921648 19 O 6.232471 5.248954 6.138800 7.509091 7.162748 11 12 13 14 15 11 C 0.000000 12 H 1.109941 0.000000 13 H 1.104798 1.751919 0.000000 14 C 2.837778 2.983331 3.927764 0.000000 15 H 3.928981 4.080398 5.006452 1.108808 0.000000 16 H 2.916553 2.635709 4.006099 1.106717 1.803793 17 O 2.728525 3.127424 3.676655 1.431766 1.993915 18 S 1.843965 2.451845 2.426220 2.712127 3.582829 19 O 2.620212 2.693010 3.021105 3.537603 4.370048 16 17 18 19 16 H 0.000000 17 O 2.082237 0.000000 18 S 3.029301 1.688660 0.000000 19 O 3.439807 2.581318 1.461450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814856 0.6978318 0.5734799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783535388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781120193035E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121425 0.000023181 -0.000191079 2 6 -0.000015938 -0.000050188 -0.000282726 3 6 -0.000008828 -0.000040781 -0.000097209 4 6 -0.000026631 0.000015233 0.000264943 5 6 -0.000125964 0.000087907 0.000412420 6 6 -0.000129107 0.000082272 0.000174872 7 1 -0.000014449 0.000006878 -0.000031890 8 1 0.000002529 -0.000002664 0.000037108 9 1 0.000001792 0.000005865 0.000063825 10 1 -0.000012717 0.000011534 0.000023596 11 6 -0.000002720 -0.000210587 -0.000433137 12 1 -0.000014305 -0.000053626 -0.000058024 13 1 -0.000009933 0.000014251 -0.000066520 14 6 0.000061762 -0.000075969 -0.000276062 15 1 0.000004933 -0.000007142 -0.000024124 16 1 0.000016117 -0.000003413 -0.000031322 17 8 -0.000107752 -0.000233351 -0.000554829 18 16 0.000774375 -0.000004698 0.000201339 19 8 -0.000271736 0.000435296 0.000868819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868819 RMS 0.000223029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 89 Step number 1 out of a maximum of 20 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.57315 # 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 -1.688016 -1.559033 0.079224 2 6 0 -0.633332 -0.663268 0.311381 3 6 0 -0.873367 0.725083 0.256888 4 6 0 -2.155927 1.202390 -0.034543 5 6 0 -3.201155 0.303952 -0.264638 6 6 0 -2.966027 -1.074156 -0.206989 7 1 0 -1.512211 -2.632066 0.123501 8 1 0 -2.340192 2.274801 -0.087690 9 1 0 -4.198200 0.676917 -0.492459 10 1 0 -3.782535 -1.772323 -0.387619 11 6 0 0.736807 -1.144790 0.604620 12 1 0 0.997562 -0.986396 1.672027 13 1 0 0.859674 -2.231430 0.446880 14 6 0 0.289030 1.656626 0.456551 15 1 0 0.068397 2.705380 0.172217 16 1 0 0.672847 1.637613 1.494383 17 8 0 1.338346 1.299289 -0.449827 18 16 0 1.956924 -0.270968 -0.466673 19 8 0 3.203339 -0.321988 0.295173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403086 0.000000 3 C 2.431543 1.410002 0.000000 4 C 2.803095 2.432826 1.399184 0.000000 5 C 2.424570 2.803753 2.422383 1.397368 0.000000 6 C 1.396544 2.424666 2.798512 2.422532 1.399211 7 H 1.088240 2.164230 3.419994 3.891323 3.409308 8 H 3.892490 3.421240 2.161467 1.089424 2.157965 9 H 3.409885 3.892369 3.408571 2.157936 1.088625 10 H 2.156489 3.411170 3.887889 3.408729 2.159639 11 C 2.515434 1.481599 2.491988 3.779642 4.285092 12 H 3.174471 2.148391 2.903817 4.200912 4.800510 13 H 2.660454 2.169460 3.432272 4.595295 4.839912 14 C 3.793620 2.500747 1.502932 2.534822 3.811986 15 H 4.612900 3.443774 2.194462 2.692461 4.080156 16 H 4.218400 2.898216 2.180569 3.244842 4.458778 17 O 4.196280 2.884196 2.391826 3.520198 4.651028 18 S 3.904191 2.732891 3.086455 4.390110 5.193951 19 O 5.049977 3.851853 4.209198 5.581592 6.459313 6 7 8 9 10 6 C 0.000000 7 H 2.156360 0.000000 8 H 3.409020 4.980712 0.000000 9 H 2.160092 4.306194 2.483800 0.000000 10 H 1.089380 2.480882 4.306915 2.486472 0.000000 11 C 3.791396 2.738895 4.651970 5.373686 4.669346 12 H 4.387305 3.377147 4.987245 5.869204 5.263948 13 H 4.050039 2.427122 5.552570 5.909562 4.738911 14 C 4.300332 4.663504 2.755204 4.689956 5.389616 15 H 4.861730 5.566778 2.460539 4.770776 5.932362 16 H 4.846625 4.988382 3.462278 5.347670 5.917772 17 O 4.921366 4.889778 3.822880 5.571580 5.971775 18 S 4.994797 4.237686 5.008970 6.227737 5.933103 19 O 6.235303 5.253793 6.133566 7.510056 7.167434 11 12 13 14 15 11 C 0.000000 12 H 1.110153 0.000000 13 H 1.104882 1.752172 0.000000 14 C 2.840838 2.994155 3.929721 0.000000 15 H 3.931609 4.091697 5.007360 1.108787 0.000000 16 H 2.921906 2.649985 4.012688 1.106694 1.803776 17 O 2.728962 3.137317 3.674125 1.431878 1.994191 18 S 1.843887 2.450765 2.425273 2.711057 3.582368 19 O 2.618499 2.683769 3.026838 3.526209 4.359808 16 17 18 19 16 H 0.000000 17 O 2.082619 0.000000 18 S 3.022793 1.687789 0.000000 19 O 3.417825 2.581039 1.461698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865225 0.6968727 0.5727808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707744507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782247374297E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112579 0.000022831 -0.000178003 2 6 -0.000013337 -0.000045948 -0.000261457 3 6 -0.000007193 -0.000037543 -0.000090376 4 6 -0.000018419 0.000012185 0.000248251 5 6 -0.000110532 0.000079636 0.000384028 6 6 -0.000113895 0.000076537 0.000161380 7 1 -0.000013688 0.000007072 -0.000029756 8 1 0.000003206 -0.000003181 0.000034800 9 1 0.000003582 0.000004677 0.000059546 10 1 -0.000011117 0.000010710 0.000021652 11 6 0.000000060 -0.000197652 -0.000403197 12 1 -0.000013833 -0.000050519 -0.000057156 13 1 -0.000009288 0.000016379 -0.000061995 14 6 0.000058359 -0.000069719 -0.000260296 15 1 0.000004629 -0.000006770 -0.000023226 16 1 0.000014824 -0.000002567 -0.000029643 17 8 -0.000094395 -0.000220216 -0.000512354 18 16 0.000714435 -0.000004812 0.000202396 19 8 -0.000280821 0.000408898 0.000795405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795405 RMS 0.000207087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 90 Step number 1 out of a maximum of 20 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.84239 # 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 -1.690583 -1.558736 0.074142 2 6 0 -0.633593 -0.664769 0.303634 3 6 0 -0.872821 0.723827 0.254369 4 6 0 -2.156925 1.203117 -0.027337 5 6 0 -3.204494 0.306495 -0.253340 6 6 0 -2.969962 -1.072003 -0.202373 7 1 0 -1.515452 -2.632078 0.113476 8 1 0 -2.340520 2.275865 -0.075830 9 1 0 -4.202783 0.681044 -0.472915 10 1 0 -3.788091 -1.768927 -0.380400 11 6 0 0.736121 -1.150441 0.592478 12 1 0 0.994853 -1.002989 1.662162 13 1 0 0.856884 -2.235848 0.424391 14 6 0 0.290813 1.654808 0.448937 15 1 0 0.069873 2.703286 0.163903 16 1 0 0.678413 1.637002 1.485365 17 8 0 1.336091 1.294805 -0.461218 18 16 0 1.963781 -0.271019 -0.465381 19 8 0 3.199749 -0.313069 0.314300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403236 0.000000 3 C 2.431318 1.409913 0.000000 4 C 2.802785 2.432916 1.399286 0.000000 5 C 2.424512 2.804123 2.422526 1.397286 0.000000 6 C 1.396488 2.424975 2.798503 2.422362 1.399236 7 H 1.088247 2.164287 3.419784 3.891020 3.409197 8 H 3.892181 3.421246 2.161480 1.089425 2.157865 9 H 3.409844 3.892731 3.408727 2.157924 1.088614 10 H 2.156462 3.411440 3.887873 3.408578 2.159655 11 C 2.514810 1.481697 2.493168 3.780624 4.285617 12 H 3.168948 2.147517 2.907229 4.201787 4.797751 13 H 2.659087 2.168962 3.432267 4.594952 4.839175 14 C 3.793846 2.501215 1.502873 2.534223 3.811603 15 H 4.612168 3.443571 2.194337 2.691785 4.079237 16 H 4.220951 2.901034 2.180726 3.242786 4.457612 17 O 4.194051 2.881768 2.391103 3.521054 4.651547 18 S 3.911992 2.737294 3.090965 4.398316 5.204763 19 O 5.052198 3.849457 4.202923 5.577588 6.459133 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.408876 4.980410 0.000000 9 H 2.160142 4.306086 2.483778 0.000000 10 H 1.089372 2.480691 4.306805 2.486541 0.000000 11 C 3.791173 2.737567 4.653163 5.374213 4.668780 12 H 4.381896 3.369568 4.989611 5.865999 5.256927 13 H 4.048718 2.425211 5.552402 5.908777 4.737246 14 C 4.300274 4.663959 2.754090 4.689396 5.389548 15 H 4.860819 5.566139 2.459706 4.769757 5.931344 16 H 4.847454 4.992010 3.458241 5.345539 5.918707 17 O 4.920455 4.886919 3.824719 5.572788 5.970782 18 S 5.005255 4.244378 5.016511 6.239631 5.944324 19 O 6.237649 5.258446 6.127753 7.510356 7.171613 11 12 13 14 15 11 C 0.000000 12 H 1.110364 0.000000 13 H 1.104964 1.752441 0.000000 14 C 2.843997 3.005240 3.931696 0.000000 15 H 3.934307 4.103272 5.008221 1.108768 0.000000 16 H 2.927527 2.664760 4.019512 1.106676 1.803758 17 O 2.729371 3.147227 3.671437 1.431988 1.994468 18 S 1.843800 2.449702 2.424349 2.709909 3.581812 19 O 2.616875 2.674749 3.032855 3.514622 4.349384 16 17 18 19 16 H 0.000000 17 O 2.082984 0.000000 18 S 3.016310 1.686954 0.000000 19 O 3.395777 2.580679 1.461946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912784 0.6959718 0.5721349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652632082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783290971227E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-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 -0.000104392 0.000022406 -0.000164136 2 6 -0.000011063 -0.000041994 -0.000240868 3 6 -0.000006143 -0.000034365 -0.000084563 4 6 -0.000011031 0.000009045 0.000230205 5 6 -0.000096280 0.000071490 0.000355606 6 6 -0.000099859 0.000070559 0.000149392 7 1 -0.000012969 0.000007201 -0.000027486 8 1 0.000003798 -0.000003646 0.000032287 9 1 0.000005267 0.000003524 0.000055264 10 1 -0.000009588 0.000009894 0.000019986 11 6 0.000002699 -0.000184711 -0.000374016 12 1 -0.000013407 -0.000047429 -0.000056508 13 1 -0.000008653 0.000018668 -0.000057501 14 6 0.000054327 -0.000063540 -0.000243962 15 1 0.000004276 -0.000006393 -0.000022220 16 1 0.000013426 -0.000001793 -0.000027817 17 8 -0.000080550 -0.000205592 -0.000468817 18 16 0.000656753 -0.000003728 0.000202454 19 8 -0.000286610 0.000380405 0.000722700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722700 RMS 0.000191258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 91 Step number 1 out of a maximum of 20 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 12.11163 # 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 -1.693111 -1.558431 0.069085 2 6 0 -0.633821 -0.666265 0.295884 3 6 0 -0.872195 0.722561 0.251809 4 6 0 -2.157787 1.203806 -0.020121 5 6 0 -3.207673 0.308996 -0.242007 6 6 0 -2.973790 -1.069868 -0.197731 7 1 0 -1.518694 -2.632066 0.103483 8 1 0 -2.340681 2.276877 -0.063952 9 1 0 -4.207146 0.685107 -0.453319 10 1 0 -3.793524 -1.765553 -0.373161 11 6 0 0.735452 -1.156137 0.580231 12 1 0 0.992140 -1.019850 1.652105 13 1 0 0.854101 -2.240169 0.401579 14 6 0 0.292617 1.653040 0.441215 15 1 0 0.071338 2.701189 0.155300 16 1 0 0.683896 1.636622 1.476267 17 8 0 1.333981 1.290306 -0.472505 18 16 0 1.970535 -0.271057 -0.464013 19 8 0 3.195747 -0.304089 0.333343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403387 0.000000 3 C 2.431094 1.409824 0.000000 4 C 2.802470 2.433002 1.399389 0.000000 5 C 2.424450 2.804493 2.422674 1.397204 0.000000 6 C 1.396432 2.425286 2.798498 2.422190 1.399260 7 H 1.088254 2.164345 3.419573 3.890711 3.409084 8 H 3.891868 3.421249 2.161494 1.089428 2.157762 9 H 3.409800 3.893092 3.408886 2.157911 1.088604 10 H 2.156435 3.411712 3.887861 3.408426 2.159670 11 C 2.514166 1.481801 2.494373 3.781612 4.286132 12 H 3.163320 2.146649 2.910768 4.202740 4.794989 13 H 2.657745 2.168468 3.432244 4.594591 4.838435 14 C 3.794094 2.501717 1.502815 2.533599 3.811205 15 H 4.611408 3.443365 2.194206 2.691083 4.078279 16 H 4.223587 2.903958 2.180877 3.240628 4.456385 17 O 4.191886 2.879382 2.390435 3.522014 4.652174 18 S 3.919672 2.741588 3.095286 4.406280 5.215322 19 O 5.054121 3.846838 4.196285 5.573061 6.458382 6 7 8 9 10 6 C 0.000000 7 H 2.156037 0.000000 8 H 3.408728 4.980102 0.000000 9 H 2.160192 4.305977 2.483753 0.000000 10 H 1.089365 2.480501 4.306693 2.486613 0.000000 11 C 3.790930 2.736207 4.654369 5.374726 4.668186 12 H 4.376414 3.361808 4.992090 5.862786 5.249795 13 H 4.047410 2.423344 5.552212 5.907987 4.735598 14 C 4.300221 4.664445 2.752930 4.688811 5.389484 15 H 4.859868 5.565473 2.458851 4.768693 5.930279 16 H 4.848302 4.995762 3.454022 5.343311 5.919668 17 O 4.919636 4.884108 3.826667 5.574112 5.969879 18 S 5.015512 4.251016 5.023803 6.251248 5.955346 19 O 6.239523 5.262914 6.121378 7.510005 7.175300 11 12 13 14 15 11 C 0.000000 12 H 1.110575 0.000000 13 H 1.105043 1.752726 0.000000 14 C 2.847263 3.016609 3.933690 0.000000 15 H 3.937078 4.115147 5.009031 1.108751 0.000000 16 H 2.933436 2.680071 4.026591 1.106663 1.803742 17 O 2.729758 3.157158 3.668592 1.432096 1.994743 18 S 1.843704 2.448654 2.423444 2.708689 3.581165 19 O 2.615338 2.665959 3.039140 3.502878 4.338817 16 17 18 19 16 H 0.000000 17 O 2.083329 0.000000 18 S 3.009879 1.686157 0.000000 19 O 3.373727 2.580244 1.462194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957498 0.6951255 0.5715377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615050261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784251268979E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-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 -0.000096755 0.000021909 -0.000149751 2 6 -0.000009078 -0.000038215 -0.000220784 3 6 -0.000005627 -0.000031236 -0.000079378 4 6 -0.000004494 0.000005895 0.000211213 5 6 -0.000083077 0.000063589 0.000327146 6 6 -0.000086742 0.000064371 0.000138448 7 1 -0.000012276 0.000007268 -0.000025118 8 1 0.000004300 -0.000004052 0.000029621 9 1 0.000006839 0.000002411 0.000050989 10 1 -0.000008117 0.000009082 0.000018519 11 6 0.000005254 -0.000171757 -0.000345297 12 1 -0.000013018 -0.000044310 -0.000056055 13 1 -0.000008037 0.000021115 -0.000052991 14 6 0.000049803 -0.000057453 -0.000227041 15 1 0.000003896 -0.000006018 -0.000021099 16 1 0.000011981 -0.000001100 -0.000025873 17 8 -0.000066716 -0.000189915 -0.000424972 18 16 0.000601142 -0.000001824 0.000201604 19 8 -0.000289279 0.000350241 0.000650820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650820 RMS 0.000175583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 92 Step number 1 out of a maximum of 20 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.38086 # 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 -1.695608 -1.558122 0.064072 2 6 0 -0.634016 -0.667759 0.288120 3 6 0 -0.871492 0.721285 0.249187 4 6 0 -2.158515 1.204453 -0.012923 5 6 0 -3.210698 0.311447 -0.230642 6 6 0 -2.977522 -1.067758 -0.193033 7 1 0 -1.521944 -2.632032 0.093561 8 1 0 -2.340674 2.277831 -0.052109 9 1 0 -4.211296 0.689097 -0.433670 10 1 0 -3.798850 -1.762207 -0.365835 11 6 0 0.734800 -1.161881 0.567854 12 1 0 0.989418 -1.037008 1.641827 13 1 0 0.851323 -2.244386 0.378391 14 6 0 0.294430 1.651328 0.433384 15 1 0 0.072780 2.699093 0.146410 16 1 0 0.689259 1.636477 1.467104 17 8 0 1.332036 1.285816 -0.483660 18 16 0 1.977193 -0.271069 -0.462570 19 8 0 3.191339 -0.295079 0.352300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403539 0.000000 3 C 2.430870 1.409735 0.000000 4 C 2.802147 2.433085 1.399493 0.000000 5 C 2.424385 2.804862 2.422827 1.397122 0.000000 6 C 1.396376 2.425599 2.798499 2.422015 1.399283 7 H 1.088261 2.164402 3.419362 3.890395 3.408968 8 H 3.891548 3.421249 2.161507 1.089430 2.157657 9 H 3.409755 3.893452 3.409049 2.157899 1.088593 10 H 2.156409 3.411986 3.887854 3.408272 2.159685 11 C 2.513501 1.481912 2.495603 3.782606 4.286636 12 H 3.157567 2.145787 2.914451 4.203787 4.792228 13 H 2.656428 2.167978 3.432199 4.594207 4.837687 14 C 3.794366 2.502255 1.502759 2.532949 3.810792 15 H 4.610623 3.443157 2.194068 2.690355 4.077284 16 H 4.226293 2.906985 2.181019 3.238355 4.455077 17 O 4.189823 2.877058 2.389832 3.523090 4.652940 18 S 3.927254 2.745780 3.099415 4.414004 5.225642 19 O 5.055749 3.844002 4.189299 5.568027 6.457072 6 7 8 9 10 6 C 0.000000 7 H 2.155875 0.000000 8 H 3.408578 4.979788 0.000000 9 H 2.160241 4.305866 2.483725 0.000000 10 H 1.089357 2.480310 4.306578 2.486686 0.000000 11 C 3.790666 2.734812 4.655590 5.375224 4.667564 12 H 4.370843 3.353829 4.994706 5.859569 5.242531 13 H 4.046113 2.421527 5.551993 5.907188 4.733970 14 C 4.300175 4.664962 2.751724 4.688202 5.389426 15 H 4.858881 5.564784 2.457973 4.767586 5.929174 16 H 4.849147 4.999621 3.449614 5.340965 5.920628 17 O 4.918950 4.881385 3.828724 5.575581 5.969114 18 S 5.025591 4.257627 5.030840 6.262599 5.966198 19 O 6.240935 5.267195 6.114457 7.509018 7.178504 11 12 13 14 15 11 C 0.000000 12 H 1.110784 0.000000 13 H 1.105120 1.753026 0.000000 14 C 2.850641 3.028282 3.935701 0.000000 15 H 3.939924 4.127341 5.009783 1.108735 0.000000 16 H 2.939648 2.695950 4.033938 1.106656 1.803727 17 O 2.730127 3.167111 3.665589 1.432199 1.995010 18 S 1.843599 2.447620 2.422556 2.707404 3.580434 19 O 2.613885 2.657404 3.045678 3.491011 4.328148 16 17 18 19 16 H 0.000000 17 O 2.083652 0.000000 18 S 3.003522 1.685397 0.000000 19 O 3.351731 2.579741 1.462443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999324 0.6943309 0.5709854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592304887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000126 -0.000158 -0.000260 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785128721530E-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=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089504 0.000021365 -0.000135063 2 6 -0.000007334 -0.000034614 -0.000201038 3 6 -0.000005606 -0.000028103 -0.000074494 4 6 0.000001214 0.000002823 0.000191639 5 6 -0.000070853 0.000055953 0.000298685 6 6 -0.000074399 0.000058067 0.000128160 7 1 -0.000011595 0.000007284 -0.000022698 8 1 0.000004710 -0.000004397 0.000026876 9 1 0.000008308 0.000001346 0.000046715 10 1 -0.000006683 0.000008281 0.000017172 11 6 0.000007699 -0.000158751 -0.000316817 12 1 -0.000012661 -0.000041143 -0.000055786 13 1 -0.000007432 0.000023723 -0.000048413 14 6 0.000044962 -0.000051505 -0.000209612 15 1 0.000003500 -0.000005649 -0.000019858 16 1 0.000010522 -0.000000495 -0.000023852 17 8 -0.000053333 -0.000173500 -0.000381391 18 16 0.000547446 0.000000448 0.000199806 19 8 -0.000288958 0.000318867 0.000579967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579967 RMS 0.000160107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 93 Step number 1 out of a maximum of 20 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.65009 # 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 -1.698079 -1.557810 0.059125 2 6 0 -0.634181 -0.669250 0.280332 3 6 0 -0.870715 0.719998 0.246485 4 6 0 -2.159111 1.205054 -0.005769 5 6 0 -3.213574 0.313845 -0.219245 6 6 0 -2.981167 -1.065677 -0.188250 7 1 0 -1.525211 -2.631979 0.083750 8 1 0 -2.340500 2.278725 -0.040342 9 1 0 -4.215236 0.693009 -0.413973 10 1 0 -3.804081 -1.758896 -0.358368 11 6 0 0.734165 -1.167671 0.555320 12 1 0 0.986687 -1.054487 1.631297 13 1 0 0.848550 -2.248485 0.354779 14 6 0 0.296244 1.649675 0.425449 15 1 0 0.074185 2.696999 0.137235 16 1 0 0.694474 1.636569 1.457886 17 8 0 1.330272 1.281356 -0.494661 18 16 0 1.983760 -0.271046 -0.461049 19 8 0 3.186528 -0.286069 0.371169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403692 0.000000 3 C 2.430647 1.409646 0.000000 4 C 2.801817 2.433163 1.399599 0.000000 5 C 2.424316 2.805231 2.422985 1.397039 0.000000 6 C 1.396318 2.425916 2.798506 2.421837 1.399305 7 H 1.088268 2.164460 3.419151 3.890072 3.408849 8 H 3.891221 3.421244 2.161520 1.089434 2.157549 9 H 3.409706 3.893812 3.409217 2.157886 1.088583 10 H 2.156382 3.412263 3.887853 3.408116 2.159701 11 C 2.512813 1.482030 2.496860 3.783608 4.287130 12 H 3.151670 2.144931 2.918295 4.204944 4.789471 13 H 2.655139 2.167491 3.432126 4.593795 4.836930 14 C 3.794664 2.502830 1.502704 2.532273 3.810367 15 H 4.609818 3.442948 2.193925 2.689603 4.076256 16 H 4.229054 2.910112 2.181149 3.235960 4.453673 17 O 4.187893 2.874813 2.389302 3.524291 4.653866 18 S 3.934753 2.749878 3.103353 4.421486 5.235728 19 O 5.057082 3.840950 4.181977 5.562498 6.455215 6 7 8 9 10 6 C 0.000000 7 H 2.155711 0.000000 8 H 3.408424 4.979468 0.000000 9 H 2.160291 4.305753 2.483693 0.000000 10 H 1.089350 2.480119 4.306460 2.486761 0.000000 11 C 3.790381 2.733379 4.656826 5.375708 4.666911 12 H 4.365174 3.345597 4.997485 5.856354 5.235115 13 H 4.044829 2.419766 5.551737 5.906378 4.732363 14 C 4.300137 4.665513 2.750470 4.687568 5.389378 15 H 4.857864 5.564075 2.457070 4.766439 5.928034 16 H 4.849972 5.003574 3.445014 5.338484 5.921568 17 O 4.918430 4.878784 3.830890 5.577215 5.968525 18 S 5.035509 4.264234 5.037614 6.273689 5.976902 19 O 6.241890 5.271280 6.107008 7.507407 7.181230 11 12 13 14 15 11 C 0.000000 12 H 1.110993 0.000000 13 H 1.105196 1.753343 0.000000 14 C 2.854133 3.040275 3.937725 0.000000 15 H 3.942847 4.139871 5.010467 1.108723 0.000000 16 H 2.946177 2.712424 4.041562 1.106655 1.803715 17 O 2.730483 3.177092 3.662428 1.432297 1.995267 18 S 1.843483 2.446599 2.421681 2.706059 3.579625 19 O 2.612512 2.649092 3.052456 3.479050 4.317418 16 17 18 19 16 H 0.000000 17 O 2.083952 0.000000 18 S 2.997260 1.684675 0.000000 19 O 3.329838 2.579180 1.462691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038207 0.6935856 0.5704749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582144030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785923990346E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082538 0.000020796 -0.000120326 2 6 -0.000005779 -0.000031162 -0.000181537 3 6 -0.000006043 -0.000024963 -0.000069686 4 6 0.000006111 -0.000000096 0.000171846 5 6 -0.000059536 0.000048640 0.000270259 6 6 -0.000062721 0.000051720 0.000118227 7 1 -0.000010913 0.000007246 -0.000020266 8 1 0.000005028 -0.000004684 0.000024102 9 1 0.000009667 0.000000336 0.000042442 10 1 -0.000005282 0.000007495 0.000015897 11 6 0.000010042 -0.000145707 -0.000288365 12 1 -0.000012328 -0.000037908 -0.000055671 13 1 -0.000006844 0.000026478 -0.000043736 14 6 0.000039937 -0.000045734 -0.000191727 15 1 0.000003103 -0.000005289 -0.000018501 16 1 0.000009082 0.000000022 -0.000021781 17 8 -0.000040743 -0.000156706 -0.000338580 18 16 0.000495496 0.000002780 0.000197067 19 8 -0.000285738 0.000286735 0.000510337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510337 RMS 0.000144882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 94 Step number 1 out of a maximum of 20 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 12.91932 # 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 -1.700528 -1.557499 0.054262 2 6 0 -0.634318 -0.670736 0.272514 3 6 0 -0.869866 0.718700 0.243688 4 6 0 -2.159577 1.205608 0.001321 5 6 0 -3.216304 0.316184 -0.207820 6 6 0 -2.984728 -1.063630 -0.183360 7 1 0 -1.528498 -2.631909 0.074082 8 1 0 -2.340161 2.279555 -0.028689 9 1 0 -4.218971 0.696837 -0.394237 10 1 0 -3.809226 -1.755628 -0.350716 11 6 0 0.733546 -1.173506 0.542611 12 1 0 0.983947 -1.072308 1.620490 13 1 0 0.845782 -2.252452 0.330704 14 6 0 0.298051 1.648084 0.417411 15 1 0 0.075545 2.694912 0.127780 16 1 0 0.699515 1.636900 1.448623 17 8 0 1.328701 1.276943 -0.505490 18 16 0 1.990240 -0.270980 -0.459452 19 8 0 3.181317 -0.277088 0.389951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403847 0.000000 3 C 2.430425 1.409556 0.000000 4 C 2.801479 2.433234 1.399706 0.000000 5 C 2.424243 2.805599 2.423149 1.396956 0.000000 6 C 1.396259 2.426235 2.798520 2.421657 1.399326 7 H 1.088276 2.164517 3.418939 3.889742 3.408726 8 H 3.890886 3.421234 2.161533 1.089438 2.157438 9 H 3.409654 3.894169 3.409389 2.157873 1.088572 10 H 2.156356 3.412543 3.887860 3.407960 2.159718 11 C 2.512101 1.482154 2.498145 3.784619 4.287614 12 H 3.145613 2.144079 2.922313 4.206228 4.786725 13 H 2.653879 2.167004 3.432021 4.593349 4.836160 14 C 3.794991 2.503444 1.502651 2.531571 3.809929 15 H 4.608995 3.442737 2.193775 2.688827 4.075199 16 H 4.231860 2.913336 2.181265 3.233436 4.452161 17 O 4.186121 2.872662 2.388849 3.525625 4.654969 18 S 3.942183 2.753885 3.107101 4.428726 5.245587 19 O 5.058117 3.837684 4.174335 5.556489 6.452818 6 7 8 9 10 6 C 0.000000 7 H 2.155546 0.000000 8 H 3.408266 4.979140 0.000000 9 H 2.160340 4.305638 2.483656 0.000000 10 H 1.089342 2.479928 4.306339 2.486839 0.000000 11 C 3.790075 2.731904 4.658078 5.376178 4.666227 12 H 4.359395 3.337081 5.000447 5.853149 5.227531 13 H 4.043559 2.418067 5.551440 5.905554 4.730779 14 C 4.300111 4.666100 2.749168 4.686910 5.389341 15 H 4.856822 5.563349 2.456143 4.765257 5.926864 16 H 4.850761 5.007608 3.440217 5.335856 5.922467 17 O 4.918101 4.876332 3.833161 5.579029 5.968144 18 S 5.045278 4.270851 5.044122 6.284523 5.987472 19 O 6.242391 5.275160 6.099050 7.505181 7.183479 11 12 13 14 15 11 C 0.000000 12 H 1.111200 0.000000 13 H 1.105272 1.753675 0.000000 14 C 2.857744 3.052603 3.939760 0.000000 15 H 3.945847 4.152749 5.011073 1.108713 0.000000 16 H 2.953032 2.729514 4.049469 1.106660 1.803705 17 O 2.730828 3.187103 3.659106 1.432387 1.995512 18 S 1.843357 2.445590 2.420819 2.704663 3.578745 19 O 2.611217 2.641030 3.059460 3.467026 4.306662 16 17 18 19 16 H 0.000000 17 O 2.084227 0.000000 18 S 2.991108 1.683989 0.000000 19 O 3.308093 2.578568 1.462937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074084 0.6928879 0.5700038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582712734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786637966119E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-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 -0.000075775 0.000020217 -0.000105747 2 6 -0.000004391 -0.000027863 -0.000162224 3 6 -0.000006889 -0.000021801 -0.000064770 4 6 0.000010227 -0.000002819 0.000152134 5 6 -0.000049084 0.000041693 0.000241954 6 6 -0.000051632 0.000045411 0.000108385 7 1 -0.000010224 0.000007165 -0.000017852 8 1 0.000005255 -0.000004911 0.000021336 9 1 0.000010911 -0.000000612 0.000038184 10 1 -0.000003910 0.000006728 0.000014649 11 6 0.000012296 -0.000132650 -0.000259821 12 1 -0.000012016 -0.000034587 -0.000055692 13 1 -0.000006273 0.000029367 -0.000038930 14 6 0.000034845 -0.000040182 -0.000173473 15 1 0.000002715 -0.000004944 -0.000017035 16 1 0.000007689 0.000000447 -0.000019692 17 8 -0.000029208 -0.000139840 -0.000296938 18 16 0.000445243 0.000004891 0.000193436 19 8 -0.000279779 0.000254292 0.000442097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445243 RMS 0.000129972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 95 Step number 1 out of a maximum of 20 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 13.18853 # 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 -1.702957 -1.557190 0.049500 2 6 0 -0.634427 -0.672217 0.264664 3 6 0 -0.868948 0.717393 0.240786 4 6 0 -2.159917 1.206112 0.008328 5 6 0 -3.218890 0.318461 -0.196373 6 6 0 -2.988209 -1.061623 -0.178344 7 1 0 -1.531805 -2.631826 0.064589 8 1 0 -2.339660 2.280321 -0.017182 9 1 0 -4.222501 0.700574 -0.374472 10 1 0 -3.814287 -1.752410 -0.342843 11 6 0 0.732942 -1.179383 0.529707 12 1 0 0.981198 -1.090488 1.609378 13 1 0 0.843019 -2.256272 0.306131 14 6 0 0.299843 1.646560 0.409275 15 1 0 0.076849 2.692834 0.118050 16 1 0 0.704365 1.637473 1.439325 17 8 0 1.327333 1.272593 -0.516133 18 16 0 1.996636 -0.270863 -0.457778 19 8 0 3.175710 -0.268163 0.408641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404005 0.000000 3 C 2.430204 1.409463 0.000000 4 C 2.801133 2.433299 1.399816 0.000000 5 C 2.424164 2.805966 2.423321 1.396872 0.000000 6 C 1.396199 2.426558 2.798543 2.421474 1.399347 7 H 1.088284 2.164574 3.418727 3.889403 3.408599 8 H 3.890544 3.421219 2.161547 1.089442 2.157325 9 H 3.409598 3.894525 3.409567 2.157860 1.088561 10 H 2.156330 3.412827 3.887875 3.407802 2.159736 11 C 2.511362 1.482283 2.499457 3.785638 4.288089 12 H 3.139382 2.143233 2.926520 4.207652 4.783995 13 H 2.652654 2.166518 3.431878 4.592865 4.835377 14 C 3.795347 2.504096 1.502601 2.530844 3.809480 15 H 4.608157 3.442525 2.193618 2.688030 4.074114 16 H 4.234701 2.916653 2.181366 3.230780 4.450532 17 O 4.184528 2.870616 2.388477 3.527094 4.656260 18 S 3.949552 2.757808 3.110661 4.435723 5.255221 19 O 5.058850 3.834206 4.166384 5.550014 6.449890 6 7 8 9 10 6 C 0.000000 7 H 2.155381 0.000000 8 H 3.408105 4.978805 0.000000 9 H 2.160390 4.305521 2.483616 0.000000 10 H 1.089335 2.479737 4.306216 2.486920 0.000000 11 C 3.789745 2.730385 4.659348 5.376634 4.665511 12 H 4.353502 3.328254 5.003613 5.849962 5.219768 13 H 4.042303 2.416438 5.551095 5.904715 4.729223 14 C 4.300097 4.666725 2.747816 4.686229 5.389317 15 H 4.855758 5.562610 2.455193 4.764042 5.925669 16 H 4.851503 5.011713 3.435223 5.333072 5.923314 17 O 4.917984 4.874053 3.835532 5.581033 5.967992 18 S 5.054905 4.277488 5.050359 6.295101 5.997918 19 O 6.242438 5.278823 6.090600 7.502350 7.185247 11 12 13 14 15 11 C 0.000000 12 H 1.111406 0.000000 13 H 1.105347 1.754023 0.000000 14 C 2.861474 3.065277 3.941798 0.000000 15 H 3.948922 4.165985 5.011591 1.108705 0.000000 16 H 2.960220 2.747240 4.057660 1.106673 1.803699 17 O 2.731167 3.197149 3.655622 1.432469 1.995741 18 S 1.843219 2.444592 2.419966 2.703220 3.577801 19 O 2.609999 2.633225 3.066681 3.454964 4.295915 16 17 18 19 16 H 0.000000 17 O 2.084477 0.000000 18 S 2.985082 1.683339 0.000000 19 O 3.286534 2.577913 1.463183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106890 0.6922367 0.5695700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592527638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000119 -0.000162 -0.000286 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787271778916E-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=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-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 -0.000069191 0.000019637 -0.000091518 2 6 -0.000003133 -0.000024696 -0.000143079 3 6 -0.000008078 -0.000018642 -0.000059599 4 6 0.000013571 -0.000005309 0.000132743 5 6 -0.000039457 0.000035168 0.000213874 6 6 -0.000041075 0.000039191 0.000098444 7 1 -0.000009527 0.000007044 -0.000015495 8 1 0.000005396 -0.000005082 0.000018614 9 1 0.000012037 -0.000001496 0.000033956 10 1 -0.000002566 0.000005987 0.000013390 11 6 0.000014456 -0.000119624 -0.000231094 12 1 -0.000011724 -0.000031168 -0.000055831 13 1 -0.000005719 0.000032374 -0.000033975 14 6 0.000029778 -0.000034895 -0.000154939 15 1 0.000002348 -0.000004618 -0.000015472 16 1 0.000006364 0.000000780 -0.000017610 17 8 -0.000018906 -0.000123175 -0.000256791 18 16 0.000396655 0.000006566 0.000188947 19 8 -0.000271228 0.000221959 0.000375435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396655 RMS 0.000115442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 96 Step number 1 out of a maximum of 20 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 13.45774 # 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 -1.705366 -1.556885 0.044853 2 6 0 -0.634511 -0.673690 0.256781 3 6 0 -0.867964 0.716079 0.237773 4 6 0 -2.160132 1.206566 0.015239 5 6 0 -3.221333 0.320673 -0.184908 6 6 0 -2.991611 -1.059660 -0.173189 7 1 0 -1.535131 -2.631730 0.055299 8 1 0 -2.339000 2.281023 -0.005846 9 1 0 -4.225827 0.704217 -0.354690 10 1 0 -3.819264 -1.749248 -0.334721 11 6 0 0.732354 -1.185298 0.516596 12 1 0 0.978444 -1.109040 1.597938 13 1 0 0.840261 -2.259926 0.281033 14 6 0 0.301615 1.645107 0.401046 15 1 0 0.078091 2.690769 0.108052 16 1 0 0.709010 1.638290 1.430001 17 8 0 1.326172 1.268321 -0.526582 18 16 0 2.002948 -0.270691 -0.456025 19 8 0 3.169710 -0.259317 0.427237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404165 0.000000 3 C 2.429985 1.409369 0.000000 4 C 2.800777 2.433357 1.399928 0.000000 5 C 2.424081 2.806331 2.423500 1.396787 0.000000 6 C 1.396138 2.426884 2.798574 2.421290 1.399367 7 H 1.088293 2.164632 3.418514 3.889055 3.408469 8 H 3.890193 3.421197 2.161561 1.089447 2.157208 9 H 3.409537 3.894879 3.409751 2.157846 1.088550 10 H 2.156303 3.413115 3.887899 3.407643 2.159754 11 C 2.510597 1.482419 2.500799 3.786667 4.288554 12 H 3.132965 2.142394 2.930926 4.209230 4.781290 13 H 2.651465 2.166030 3.431692 4.592338 4.834577 14 C 3.795734 2.504788 1.502553 2.530091 3.809019 15 H 4.607307 3.442312 2.193456 2.687213 4.073006 16 H 4.237569 2.920059 2.181450 3.227989 4.448779 17 O 4.183127 2.868683 2.388188 3.528696 4.657744 18 S 3.956864 2.761647 3.114034 4.442479 5.264630 19 O 5.059275 3.830517 4.158137 5.543083 6.446436 6 7 8 9 10 6 C 0.000000 7 H 2.155213 0.000000 8 H 3.407942 4.978462 0.000000 9 H 2.160439 4.305402 2.483571 0.000000 10 H 1.089327 2.479547 4.306091 2.487004 0.000000 11 C 3.789393 2.728818 4.660638 5.377078 4.664762 12 H 4.347489 3.319093 5.007003 5.846802 5.211817 13 H 4.041064 2.414888 5.550695 5.903858 4.727697 14 C 4.300098 4.667388 2.746415 4.685525 5.389308 15 H 4.854677 5.561859 2.454220 4.762797 5.924456 16 H 4.852190 5.015879 3.430033 5.330125 5.924097 17 O 4.918092 4.871965 3.837997 5.583230 5.968086 18 S 5.064394 4.284153 5.056325 6.305423 6.008245 19 O 6.242030 5.282254 6.081676 7.498919 7.186531 11 12 13 14 15 11 C 0.000000 12 H 1.111610 0.000000 13 H 1.105422 1.754386 0.000000 14 C 2.865324 3.078306 3.943833 0.000000 15 H 3.952071 4.179586 5.012006 1.108701 0.000000 16 H 2.967744 2.765613 4.066133 1.106692 1.803696 17 O 2.731499 3.207233 3.651969 1.432543 1.995952 18 S 1.843070 2.443604 2.419122 2.701738 3.576801 19 O 2.608856 2.625684 3.074108 3.442889 4.285207 16 17 18 19 16 H 0.000000 17 O 2.084702 0.000000 18 S 2.979191 1.682725 0.000000 19 O 3.265194 2.577224 1.463426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136560 0.6916312 0.5691724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610443588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787826800651E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-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 -0.000062743 0.000019070 -0.000077801 2 6 -0.000001991 -0.000021684 -0.000124111 3 6 -0.000009565 -0.000015484 -0.000054103 4 6 0.000016194 -0.000007541 0.000113895 5 6 -0.000030642 0.000029077 0.000186131 6 6 -0.000031041 0.000033140 0.000088263 7 1 -0.000008818 0.000006891 -0.000013220 8 1 0.000005452 -0.000005200 0.000015968 9 1 0.000013043 -0.000002309 0.000029774 10 1 -0.000001254 0.000005278 0.000012099 11 6 0.000016515 -0.000106688 -0.000202144 12 1 -0.000011450 -0.000027644 -0.000056071 13 1 -0.000005184 0.000035481 -0.000028857 14 6 0.000024819 -0.000029908 -0.000136238 15 1 0.000002007 -0.000004316 -0.000013822 16 1 0.000005120 0.000001021 -0.000015559 17 8 -0.000009961 -0.000106942 -0.000218376 18 16 0.000349754 0.000007640 0.000183639 19 8 -0.000260259 0.000190118 0.000310531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349754 RMS 0.000101375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 97 Step number 1 out of a maximum of 20 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 13.72694 # 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 -1.707754 -1.556586 0.040336 2 6 0 -0.634568 -0.675154 0.248866 3 6 0 -0.866918 0.714759 0.234646 4 6 0 -2.160225 1.206971 0.022041 5 6 0 -3.223633 0.322816 -0.173432 6 6 0 -2.994931 -1.057745 -0.167884 7 1 0 -1.538473 -2.631626 0.046235 8 1 0 -2.338186 2.281660 0.005296 9 1 0 -4.228949 0.707762 -0.334905 10 1 0 -3.824154 -1.746150 -0.326331 11 6 0 0.731782 -1.191246 0.503266 12 1 0 0.975687 -1.127972 1.586147 13 1 0 0.837508 -2.263395 0.255388 14 6 0 0.303362 1.643728 0.392727 15 1 0 0.079264 2.688721 0.097793 16 1 0 0.713440 1.639351 1.420657 17 8 0 1.325222 1.264138 -0.536829 18 16 0 2.009177 -0.270461 -0.454195 19 8 0 3.163321 -0.250574 0.445736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404327 0.000000 3 C 2.429767 1.409272 0.000000 4 C 2.800413 2.433407 1.400042 0.000000 5 C 2.423992 2.806694 2.423686 1.396701 0.000000 6 C 1.396074 2.427214 2.798614 2.421103 1.399387 7 H 1.088302 2.164690 3.418300 3.888699 3.408334 8 H 3.889833 3.421168 2.161576 1.089453 2.157088 9 H 3.409473 3.895230 3.409941 2.157832 1.088540 10 H 2.156277 3.413406 3.887932 3.407483 2.159774 11 C 2.509803 1.482560 2.502170 3.787708 4.289011 12 H 3.126355 2.141561 2.935541 4.210977 4.778618 13 H 2.650317 2.165539 3.431457 4.591764 4.833760 14 C 3.796152 2.505518 1.502507 2.529314 3.808547 15 H 4.606448 3.442097 2.193288 2.686379 4.071878 16 H 4.240457 2.923552 2.181518 3.225063 4.446900 17 O 4.181931 2.866871 2.387984 3.530432 4.659423 18 S 3.964121 2.765405 3.117224 4.448991 5.273813 19 O 5.059386 3.826616 4.149608 5.535711 6.442462 6 7 8 9 10 6 C 0.000000 7 H 2.155044 0.000000 8 H 3.407775 4.978111 0.000000 9 H 2.160489 4.305280 2.483521 0.000000 10 H 1.089320 2.479357 4.305964 2.487090 0.000000 11 C 3.789018 2.727202 4.661948 5.377511 4.663979 12 H 4.341354 3.309577 5.010632 5.843680 5.203671 13 H 4.039844 2.413426 5.550234 5.902983 4.726207 14 C 4.300113 4.668089 2.744966 4.684797 5.389314 15 H 4.853582 5.561098 2.453226 4.761525 5.923228 16 H 4.852814 5.020099 3.424650 5.327013 5.924807 17 O 4.918433 4.870081 3.840548 5.585620 5.968435 18 S 5.073745 4.290845 5.062017 6.315487 6.018452 19 O 6.241163 5.285440 6.072295 7.494896 7.187325 11 12 13 14 15 11 C 0.000000 12 H 1.111812 0.000000 13 H 1.105497 1.754764 0.000000 14 C 2.869293 3.091697 3.945856 0.000000 15 H 3.955292 4.193556 5.012307 1.108700 0.000000 16 H 2.975605 2.784643 4.074883 1.106717 1.803697 17 O 2.731827 3.217358 3.648145 1.432607 1.996145 18 S 1.842910 2.442627 2.418286 2.700222 3.575753 19 O 2.607787 2.618417 3.081735 3.430824 4.274567 16 17 18 19 16 H 0.000000 17 O 2.084902 0.000000 18 S 2.973448 1.682146 0.000000 19 O 3.244103 2.576508 1.463666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163034 0.6910710 0.5688099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635619769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788304642269E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-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 -0.000056419 0.000018523 -0.000064741 2 6 -0.000000948 -0.000018842 -0.000105363 3 6 -0.000011301 -0.000012342 -0.000048248 4 6 0.000018139 -0.000009500 0.000095764 5 6 -0.000022624 0.000023437 0.000158845 6 6 -0.000021541 0.000027319 0.000077763 7 1 -0.000008100 0.000006712 -0.000011048 8 1 0.000005431 -0.000005270 0.000013426 9 1 0.000013926 -0.000003050 0.000025659 10 1 0.000000023 0.000004606 0.000010759 11 6 0.000018471 -0.000093909 -0.000172974 12 1 -0.000011194 -0.000024011 -0.000056395 13 1 -0.000004670 0.000038664 -0.000023567 14 6 0.000020037 -0.000025258 -0.000117476 15 1 0.000001700 -0.000004041 -0.000012100 16 1 0.000003968 0.000001169 -0.000013558 17 8 -0.000002440 -0.000091327 -0.000181875 18 16 0.000304586 0.000008006 0.000177554 19 8 -0.000247044 0.000159113 0.000247573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304586 RMS 0.000087866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 98 Step number 1 out of a maximum of 20 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.99612 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710117 -1.556293 0.035959 2 6 0 -0.634600 -0.676606 0.240923 3 6 0 -0.865811 0.713436 0.231403 4 6 0 -2.160200 1.207325 0.028726 5 6 0 -3.225789 0.324890 -0.161954 6 6 0 -2.998167 -1.055881 -0.162422 7 1 0 -1.541826 -2.631513 0.037417 8 1 0 -2.337223 2.282234 0.016228 9 1 0 -4.231866 0.711205 -0.315134 10 1 0 -3.828952 -1.743120 -0.317662 11 6 0 0.731227 -1.197221 0.489710 12 1 0 0.972930 -1.147290 1.573986 13 1 0 0.834759 -2.266659 0.229181 14 6 0 0.305081 1.642427 0.384324 15 1 0 0.080362 2.686691 0.087281 16 1 0 0.717648 1.640659 1.411300 17 8 0 1.324484 1.260052 -0.546871 18 16 0 2.015322 -0.270170 -0.452286 19 8 0 3.156546 -0.241951 0.464133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404492 0.000000 3 C 2.429552 1.409172 0.000000 4 C 2.800039 2.433450 1.400160 0.000000 5 C 2.423898 2.807056 2.423880 1.396614 0.000000 6 C 1.396008 2.427547 2.798664 2.420915 1.399407 7 H 1.088312 2.164749 3.418086 3.888335 3.408196 8 H 3.889466 3.421132 2.161592 1.089459 2.156964 9 H 3.409404 3.895579 3.410137 2.157817 1.088529 10 H 2.156250 3.413701 3.887974 3.407323 2.159795 11 C 2.508981 1.482707 2.503570 3.788760 4.289459 12 H 3.119544 2.140737 2.940374 4.212902 4.775986 13 H 2.649216 2.165046 3.431167 4.591136 4.832925 14 C 3.796602 2.506287 1.502463 2.528512 3.808065 15 H 4.605580 3.441880 2.193114 2.685530 4.070732 16 H 4.243361 2.927127 2.181569 3.222003 4.444893 17 O 4.180944 2.865183 2.387864 3.532296 4.661295 18 S 3.971321 2.769083 3.120231 4.455261 5.282768 19 O 5.059174 3.822504 4.140808 5.527909 6.437973 6 7 8 9 10 6 C 0.000000 7 H 2.154874 0.000000 8 H 3.407605 4.977752 0.000000 9 H 2.160539 4.305157 2.483467 0.000000 10 H 1.089312 2.479168 4.305835 2.487179 0.000000 11 C 3.788619 2.725533 4.663279 5.377932 4.663163 12 H 4.335099 3.299691 5.014514 5.840606 5.195327 13 H 4.038645 2.412063 5.549706 5.902088 4.724758 14 C 4.300144 4.668830 2.743468 4.684047 5.389336 15 H 4.852477 5.560331 2.452213 4.760231 5.921988 16 H 4.853371 5.024364 3.419076 5.323735 5.925441 17 O 4.919009 4.868409 3.843180 5.588198 5.969044 18 S 5.082955 4.297564 5.067437 6.325288 6.028536 19 O 6.239835 5.288364 6.062477 7.490287 7.187621 11 12 13 14 15 11 C 0.000000 12 H 1.112011 0.000000 13 H 1.105573 1.755158 0.000000 14 C 2.873379 3.105453 3.947857 0.000000 15 H 3.958579 4.207894 5.012477 1.108702 0.000000 16 H 2.983803 2.804335 4.083902 1.106750 1.803703 17 O 2.732150 3.227525 3.644143 1.432661 1.996318 18 S 1.842737 2.441659 2.417457 2.698679 3.574665 19 O 2.606792 2.611434 3.089553 3.418787 4.264020 16 17 18 19 16 H 0.000000 17 O 2.085078 0.000000 18 S 2.967858 1.681601 0.000000 19 O 3.223286 2.575771 1.463903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186256 0.6905559 0.5684819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667480804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788707148044E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050240 0.000018002 -0.000052456 2 6 0.000000005 -0.000016179 -0.000086881 3 6 -0.000013228 -0.000009241 -0.000042021 4 6 0.000019446 -0.000011184 0.000078480 5 6 -0.000015401 0.000018261 0.000132125 6 6 -0.000012579 0.000021775 0.000066917 7 1 -0.000007374 0.000006512 -0.000009005 8 1 0.000005340 -0.000005295 0.000010998 9 1 0.000014685 -0.000003719 0.000021654 10 1 0.000001256 0.000003977 0.000009353 11 6 0.000020332 -0.000081347 -0.000143644 12 1 -0.000010962 -0.000020267 -0.000056787 13 1 -0.000004173 0.000041902 -0.000018105 14 6 0.000015486 -0.000020979 -0.000098780 15 1 0.000001430 -0.000003795 -0.000010317 16 1 0.000002909 0.000001224 -0.000011623 17 8 0.000003665 -0.000076524 -0.000147408 18 16 0.000261150 0.000007648 0.000170735 19 8 -0.000231748 0.000129229 0.000186765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261150 RMS 0.000075034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt 99 Step number 1 out of a maximum of 20 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 14.26529 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712452 -1.556009 0.031732 2 6 0 -0.634606 -0.678042 0.232955 3 6 0 -0.864648 0.712113 0.228045 4 6 0 -2.160059 1.207632 0.035287 5 6 0 -3.227801 0.326891 -0.150478 6 6 0 -3.001314 -1.054072 -0.156801 7 1 0 -1.545182 -2.631395 0.028862 8 1 0 -2.336116 2.282746 0.026937 9 1 0 -4.234577 0.714543 -0.295388 10 1 0 -3.833652 -1.740165 -0.308707 11 6 0 0.730689 -1.203215 0.475923 12 1 0 0.970179 -1.166992 1.561436 13 1 0 0.832015 -2.269695 0.202405 14 6 0 0.306768 1.641207 0.375841 15 1 0 0.081384 2.684682 0.076521 16 1 0 0.721632 1.642215 1.401935 17 8 0 1.323956 1.256071 -0.556707 18 16 0 2.021381 -0.269818 -0.450298 19 8 0 3.149390 -0.233468 0.482424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404659 0.000000 3 C 2.429338 1.409069 0.000000 4 C 2.799656 2.433484 1.400280 0.000000 5 C 2.423798 2.807414 2.424081 1.396526 0.000000 6 C 1.395941 2.427883 2.798724 2.420725 1.399427 7 H 1.088322 2.164808 3.417872 3.887962 3.408054 8 H 3.889090 3.421088 2.161608 1.089466 2.156837 9 H 3.409330 3.895925 3.410339 2.157801 1.088518 10 H 2.156224 3.414000 3.888027 3.407162 2.159818 11 C 2.508128 1.482859 2.505000 3.789825 4.289901 12 H 3.112529 2.139923 2.945430 4.215016 4.773403 13 H 2.648168 2.164549 3.430817 4.590451 4.832070 14 C 3.797084 2.507093 1.502423 2.527687 3.807574 15 H 4.604705 3.441661 2.192936 2.684669 4.069571 16 H 4.246276 2.930783 2.181603 3.218810 4.442757 17 O 4.180170 2.863621 2.387826 3.534284 4.663356 18 S 3.978460 2.772679 3.123060 4.461288 5.291490 19 O 5.058631 3.818181 4.131748 5.519688 6.432973 6 7 8 9 10 6 C 0.000000 7 H 2.154702 0.000000 8 H 3.407434 4.977386 0.000000 9 H 2.160589 4.305031 2.483407 0.000000 10 H 1.089305 2.478979 4.305704 2.487270 0.000000 11 C 3.788196 2.723812 4.664634 5.378344 4.662313 12 H 4.328724 3.289423 5.018662 5.837590 5.186786 13 H 4.037473 2.410811 5.549105 5.901173 4.723355 14 C 4.300191 4.669608 2.741923 4.683276 5.389374 15 H 4.851366 5.559557 2.451186 4.758916 5.920741 16 H 4.853860 5.028670 3.413315 5.320291 5.925994 17 O 4.919822 4.866954 3.845884 5.590960 5.969912 18 S 5.092019 4.304301 5.072585 6.334823 6.038491 19 O 6.238042 5.291010 6.052237 7.485098 7.187413 11 12 13 14 15 11 C 0.000000 12 H 1.112208 0.000000 13 H 1.105649 1.755566 0.000000 14 C 2.877579 3.119572 3.949825 0.000000 15 H 3.961927 4.222597 5.012500 1.108707 0.000000 16 H 2.992332 2.824688 4.093177 1.106789 1.803712 17 O 2.732468 3.237734 3.639957 1.432706 1.996470 18 S 1.842553 2.440701 2.416634 2.697113 3.573542 19 O 2.605872 2.604745 3.097557 3.406798 4.253590 16 17 18 19 16 H 0.000000 17 O 2.085229 0.000000 18 S 2.962429 1.681090 0.000000 19 O 3.202764 2.575021 1.464137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4206183 0.6900859 0.5681881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705705493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\EXO-IRC.chk" B after Tr= -0.000113 -0.000168 -0.000325 Rot= 1.000000 -0.000224 -0.000118 0.000043 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789036388364E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.13D-03 Max=7.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.69D-04 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.79D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=9.20D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.00D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.14D-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 -0.000044214 0.000017512 -0.000041030 2 6 0.000000884 -0.000013724 -0.000068768 3 6 -0.000015315 -0.000006194 -0.000035454 4 6 0.000020165 -0.000012594 0.000062153 5 6 -0.000008953 0.000013544 0.000106127 6 6 -0.000004205 0.000016564 0.000055712 7 1 -0.000006648 0.000006300 -0.000007088 8 1 0.000005183 -0.000005283 0.000008715 9 1 0.000015324 -0.000004316 0.000017730 10 1 0.000002437 0.000003392 0.000007896 11 6 0.000022052 -0.000069106 -0.000114199 12 1 -0.000010743 -0.000016421 -0.000057233 13 1 -0.000003699 0.000045159 -0.000012486 14 6 0.000011189 -0.000017083 -0.000080232 15 1 0.000001200 -0.000003585 -0.000008491 16 1 0.000001952 0.000001193 -0.000009770 17 8 0.000008337 -0.000062576 -0.000115072 18 16 0.000219693 0.000006507 0.000163245 19 8 -0.000214637 0.000100710 0.000128244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219693 RMS 0.000063067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC WARNING: Corrector options set for an explicit integrator. These options will be ignored. Pt100 Step number 1 out of a maximum of 20 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 14.53443 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001395 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 -0.07518 -14.53443 2 -0.07514 -14.26529 3 -0.07510 -13.99612 4 -0.07505 -13.72694 5 -0.07500 -13.45774 6 -0.07494 -13.18853 7 -0.07486 -12.91932 8 -0.07479 -12.65009 9 -0.07470 -12.38086 10 -0.07460 -12.11163 11 -0.07450 -11.84239 12 -0.07438 -11.57315 13 -0.07426 -11.30391 14 -0.07413 -11.03466 15 -0.07400 -10.76542 16 -0.07385 -10.49617 17 -0.07369 -10.22693 18 -0.07353 -9.95768 19 -0.07336 -9.68844 20 -0.07318 -9.41920 21 -0.07298 -9.14997 22 -0.07278 -8.88073 23 -0.07256 -8.61151 24 -0.07234 -8.34228 25 -0.07209 -8.07306 26 -0.07183 -7.80385 27 -0.07155 -7.53465 28 -0.07125 -7.26548 29 -0.07092 -6.99635 30 -0.07055 -6.72726 31 -0.07014 -6.45821 32 -0.06966 -6.18917 33 -0.06911 -5.92010 34 -0.06845 -5.65101 35 -0.06766 -5.38191 36 -0.06673 -5.11286 37 -0.06562 -4.84393 38 -0.06425 -4.57513 39 -0.06252 -4.30634 40 -0.06028 -4.03756 41 -0.05739 -3.76883 42 -0.05364 -3.49990 43 -0.04895 -3.23078 44 -0.04342 -2.96156 45 -0.03730 -2.69231 46 -0.03086 -2.42306 47 -0.02442 -2.15380 48 -0.01830 -1.88454 49 -0.01283 -1.61528 50 -0.00826 -1.34603 51 -0.00477 -1.07679 52 -0.00237 -0.80755 53 -0.00091 -0.53835 54 -0.00020 -0.26932 55 0.00000 0.00000 56 -0.00014 0.26932 57 -0.00050 0.53818 58 -0.00098 0.80733 59 -0.00151 1.07654 60 -0.00207 1.34578 61 -0.00262 1.61502 62 -0.00315 1.88427 63 -0.00365 2.15352 64 -0.00411 2.42277 65 -0.00454 2.69202 66 -0.00494 2.96128 67 -0.00531 3.23054 68 -0.00564 3.49980 69 -0.00595 3.76906 70 -0.00623 4.03833 71 -0.00649 4.30759 72 -0.00673 4.57685 73 -0.00695 4.84612 74 -0.00715 5.11538 75 -0.00734 5.38465 76 -0.00752 5.65391 77 -0.00768 5.92318 78 -0.00784 6.19244 79 -0.00798 6.46171 80 -0.00811 6.73097 81 -0.00823 7.00024 82 -0.00835 7.26950 83 -0.00845 7.53876 84 -0.00856 7.80802 85 -0.00865 8.07728 86 -0.00874 8.34653 87 -0.00882 8.61578 88 -0.00890 8.88502 89 -0.00897 9.15426 90 -0.00904 9.42350 91 -0.00910 9.69273 92 -0.00916 9.96196 93 -0.00922 10.23119 94 -0.00928 10.50041 95 -0.00933 10.76963 96 -0.00938 11.03884 97 -0.00943 11.30806 98 -0.00948 11.57726 99 -0.00952 11.84645 100 -0.00956 12.11564 101 -0.00959 12.38481 -------------------------------------------------------------------------- Total number of points: 100 Total number of gradient calculations: 101 Total number of Hessian calculations: 101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.712452 -1.556009 0.031732 2 6 0 -0.634606 -0.678042 0.232955 3 6 0 -0.864648 0.712113 0.228045 4 6 0 -2.160059 1.207632 0.035287 5 6 0 -3.227801 0.326891 -0.150478 6 6 0 -3.001314 -1.054072 -0.156801 7 1 0 -1.545182 -2.631395 0.028862 8 1 0 -2.336116 2.282746 0.026937 9 1 0 -4.234577 0.714543 -0.295388 10 1 0 -3.833652 -1.740165 -0.308707 11 6 0 0.730689 -1.203215 0.475923 12 1 0 0.970179 -1.166992 1.561436 13 1 0 0.832015 -2.269695 0.202405 14 6 0 0.306768 1.641207 0.375841 15 1 0 0.081384 2.684682 0.076521 16 1 0 0.721632 1.642215 1.401935 17 8 0 1.323956 1.256071 -0.556707 18 16 0 2.021381 -0.269818 -0.450298 19 8 0 3.149390 -0.233468 0.482424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404659 0.000000 3 C 2.429338 1.409069 0.000000 4 C 2.799656 2.433484 1.400280 0.000000 5 C 2.423798 2.807414 2.424081 1.396526 0.000000 6 C 1.395941 2.427883 2.798724 2.420725 1.399427 7 H 1.088322 2.164808 3.417872 3.887962 3.408054 8 H 3.889090 3.421088 2.161608 1.089466 2.156837 9 H 3.409330 3.895925 3.410339 2.157801 1.088518 10 H 2.156224 3.414000 3.888027 3.407162 2.159818 11 C 2.508128 1.482859 2.505000 3.789825 4.289901 12 H 3.112529 2.139923 2.945430 4.215016 4.773403 13 H 2.648168 2.164549 3.430817 4.590451 4.832070 14 C 3.797084 2.507093 1.502423 2.527687 3.807574 15 H 4.604705 3.441661 2.192936 2.684669 4.069571 16 H 4.246276 2.930783 2.181603 3.218810 4.442757 17 O 4.180170 2.863621 2.387826 3.534284 4.663356 18 S 3.978460 2.772679 3.123060 4.461288 5.291490 19 O 5.058631 3.818181 4.131748 5.519688 6.432973 6 7 8 9 10 6 C 0.000000 7 H 2.154702 0.000000 8 H 3.407434 4.977386 0.000000 9 H 2.160589 4.305031 2.483407 0.000000 10 H 1.089305 2.478979 4.305704 2.487270 0.000000 11 C 3.788196 2.723812 4.664634 5.378344 4.662313 12 H 4.328724 3.289423 5.018662 5.837590 5.186786 13 H 4.037473 2.410811 5.549105 5.901173 4.723355 14 C 4.300191 4.669608 2.741923 4.683276 5.389374 15 H 4.851366 5.559557 2.451186 4.758916 5.920741 16 H 4.853860 5.028670 3.413315 5.320291 5.925994 17 O 4.919822 4.866954 3.845884 5.590960 5.969912 18 S 5.092019 4.304301 5.072585 6.334823 6.038491 19 O 6.238042 5.291010 6.052237 7.485098 7.187413 11 12 13 14 15 11 C 0.000000 12 H 1.112208 0.000000 13 H 1.105649 1.755566 0.000000 14 C 2.877579 3.119572 3.949825 0.000000 15 H 3.961927 4.222597 5.012500 1.108707 0.000000 16 H 2.992332 2.824688 4.093177 1.106789 1.803712 17 O 2.732468 3.237734 3.639957 1.432706 1.996470 18 S 1.842553 2.440701 2.416634 2.697113 3.573542 19 O 2.605872 2.604745 3.097557 3.406798 4.253590 16 17 18 19 16 H 0.000000 17 O 2.085229 0.000000 18 S 2.962429 1.681090 0.000000 19 O 3.202764 2.575021 1.464137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4206183 0.6900859 0.5681881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15993 -1.11210 -1.07144 -1.00402 -0.98270 Alpha occ. eigenvalues -- -0.91675 -0.87069 -0.80673 -0.78779 -0.71681 Alpha occ. eigenvalues -- -0.65349 -0.62139 -0.61044 -0.58653 -0.56321 Alpha occ. eigenvalues -- -0.54446 -0.53552 -0.52759 -0.51851 -0.49441 Alpha occ. eigenvalues -- -0.47620 -0.46808 -0.45597 -0.44902 -0.40692 Alpha occ. eigenvalues -- -0.39927 -0.36620 -0.35892 -0.32621 Alpha virt. eigenvalues -- -0.00501 -0.00205 0.01044 0.03061 0.04477 Alpha virt. eigenvalues -- 0.08343 0.11260 0.12348 0.13339 0.15707 Alpha virt. eigenvalues -- 0.16418 0.16882 0.17361 0.17583 0.18311 Alpha virt. eigenvalues -- 0.19033 0.19530 0.19913 0.20436 0.20774 Alpha virt. eigenvalues -- 0.20993 0.21367 0.21510 0.21787 0.22149 Alpha virt. eigenvalues -- 0.22993 0.23404 0.26606 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206817 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.906554 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.101966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123736 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167012 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846134 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854012 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611463 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.791852 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.810819 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018540 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845664 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863258 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.561483 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779466 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.700388 Mulliken charges: 1 1 C -0.206817 2 C 0.093446 3 C -0.101966 4 C -0.123736 5 C -0.167012 6 C -0.110905 7 H 0.153866 8 H 0.149078 9 H 0.150992 10 H 0.145988 11 C -0.611463 12 H 0.208148 13 H 0.189181 14 C -0.018540 15 H 0.154336 16 H 0.136742 17 O -0.561483 18 S 1.220534 19 O -0.700388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052951 2 C 0.093446 3 C -0.101966 4 C 0.025342 5 C -0.016020 6 C 0.035084 11 C -0.214135 14 C 0.272538 17 O -0.561483 18 S 1.220534 19 O -0.700388 APT charges: 1 1 C -0.206817 2 C 0.093446 3 C -0.101966 4 C -0.123736 5 C -0.167012 6 C -0.110905 7 H 0.153866 8 H 0.149078 9 H 0.150992 10 H 0.145988 11 C -0.611463 12 H 0.208148 13 H 0.189181 14 C -0.018540 15 H 0.154336 16 H 0.136742 17 O -0.561483 18 S 1.220534 19 O -0.700388 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052951 2 C 0.093446 3 C -0.101966 4 C 0.025342 5 C -0.016020 6 C 0.035084 11 C -0.214135 14 C 0.272538 17 O -0.561483 18 S 1.220534 19 O -0.700388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0240 Y= -1.0188 Z= -0.6467 Tot= 4.2010 N-N= 3.410705705493D+02 E-N=-6.103479590932D+02 KE=-3.436839092254D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.281 -5.495 95.025 11.267 -2.307 30.643 This type of calculation cannot be archived. IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 8 minutes 6.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 27 11:36:10 2016.