Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4684. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71887 -1.1394 -0.45105 C -1.56573 -1.55525 0.1246 C -0.58463 -0.60651 0.64624 C -0.88527 0.81539 0.51382 C -2.13025 1.19747 -0.14332 C -3.01054 0.27181 -0.59281 H 0.88959 -2.09586 1.12499 H -3.45807 -1.84866 -0.82385 H -1.33725 -2.61443 0.23603 C 0.63169 -1.04461 1.1053 C 0.04313 1.76553 0.8511 H -2.32753 2.26501 -0.24794 H -3.94751 0.55332 -1.06807 H 0.8674 1.59249 1.53339 O 3.25504 -0.65103 -0.16752 O 1.45908 1.18644 -0.55388 S 1.98389 -0.16859 -0.60376 H 1.24725 -0.46927 1.78902 H -0.0662 2.80501 0.56453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718868 -1.139396 -0.451048 2 6 0 -1.565730 -1.555253 0.124599 3 6 0 -0.584627 -0.606509 0.646243 4 6 0 -0.885267 0.815387 0.513818 5 6 0 -2.130251 1.197472 -0.143318 6 6 0 -3.010542 0.271810 -0.592811 7 1 0 0.889588 -2.095855 1.124986 8 1 0 -3.458067 -1.848664 -0.823846 9 1 0 -1.337246 -2.614429 0.236027 10 6 0 0.631685 -1.044608 1.105296 11 6 0 0.043133 1.765528 0.851102 12 1 0 -2.327532 2.265005 -0.247941 13 1 0 -3.947510 0.553318 -1.068065 14 1 0 0.867396 1.592486 1.533388 15 8 0 3.255035 -0.651026 -0.167519 16 8 0 1.459081 1.186440 -0.553883 17 16 0 1.983888 -0.168593 -0.603761 18 1 0 1.247252 -0.469271 1.789016 19 1 0 -0.066196 2.805005 0.564530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458252 1.461092 0.000000 4 C 2.848550 2.496889 1.459352 0.000000 5 C 2.429428 2.822757 2.503339 1.458699 0.000000 6 C 1.447989 2.437277 2.862126 2.457010 1.354181 7 H 4.052117 2.705848 2.149571 3.463952 4.644785 8 H 1.090163 2.136955 3.458434 3.937742 3.391925 9 H 2.134637 1.089254 2.183221 3.470604 3.911949 10 C 3.695592 2.459910 1.371887 2.471957 3.770179 11 C 4.214597 3.760829 2.462237 1.370567 2.456656 12 H 3.432833 3.913247 3.476043 2.182154 1.090639 13 H 2.180723 3.397263 3.948801 3.456641 2.138346 14 H 4.925693 4.220551 2.780463 2.171459 3.457350 15 O 6.000534 4.913526 3.925200 4.444850 5.693754 16 O 4.782818 4.138442 2.971819 2.602620 3.612754 17 S 4.804341 3.879835 2.889905 3.232530 4.359390 18 H 4.604027 3.444199 2.163457 2.797162 4.233140 19 H 4.860696 4.631845 3.451648 2.152215 2.710265 6 7 8 9 10 6 C 0.000000 7 H 4.875211 0.000000 8 H 2.179465 4.770865 0.000000 9 H 3.437625 2.453152 2.491507 0.000000 10 C 4.228752 1.082600 4.592839 2.663955 0.000000 11 C 3.693374 3.962547 5.303417 4.633334 2.882338 12 H 2.135009 5.590339 4.304887 5.002376 4.641309 13 H 1.087668 5.935074 2.463476 4.306827 5.314686 14 H 4.615551 3.710949 6.008968 4.923589 2.681993 15 O 6.347437 3.058339 6.850609 5.010673 2.942266 16 O 4.562411 3.730467 5.784728 4.784350 2.900868 17 S 5.013821 2.810765 5.699645 4.209191 2.348772 18 H 4.934684 1.792940 5.556060 3.700420 1.085085 19 H 4.052862 5.024546 5.923598 5.576177 3.949555 11 12 13 14 15 11 C 0.000000 12 H 2.660343 0.000000 13 H 4.591066 2.495357 0.000000 14 H 1.083913 3.719271 5.570525 0.000000 15 O 4.146521 6.298790 7.357859 3.691511 0.000000 16 O 2.077074 3.949094 5.467765 2.207185 2.598270 17 S 3.102254 4.963602 5.993181 2.985860 1.427888 18 H 2.706273 4.940095 6.016158 2.111984 2.809316 19 H 1.083784 2.462793 4.774941 1.811210 4.848775 16 17 18 19 16 O 0.000000 17 S 1.453969 0.000000 18 H 2.876704 2.521591 0.000000 19 H 2.489392 3.796055 3.734353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0115667 0.6908765 0.5919539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3202374708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372780321248E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-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=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.79D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16872 -1.10168 -1.08054 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74769 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59375 -0.56143 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38037 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13865 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18549 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21086 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27920 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29984 0.33105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259833 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142681 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069725 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221181 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858730 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543565 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.088955 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856685 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852420 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633234 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638826 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852238 Mulliken charges: 1 1 C -0.055068 2 C -0.259833 3 C 0.204584 4 C -0.142681 5 C -0.069725 6 C -0.221181 7 H 0.176697 8 H 0.141270 9 H 0.160590 10 C -0.543565 11 C -0.088955 12 H 0.143315 13 H 0.154489 14 H 0.147580 15 O -0.633234 16 O -0.638826 17 S 1.198190 18 H 0.178593 19 H 0.147762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086202 2 C -0.099243 3 C 0.204584 4 C -0.142681 5 C 0.073590 6 C -0.066692 10 C -0.188275 11 C 0.206387 15 O -0.633234 16 O -0.638826 17 S 1.198190 APT charges: 1 1 C -0.055068 2 C -0.259833 3 C 0.204584 4 C -0.142681 5 C -0.069725 6 C -0.221181 7 H 0.176697 8 H 0.141270 9 H 0.160590 10 C -0.543565 11 C -0.088955 12 H 0.143315 13 H 0.154489 14 H 0.147580 15 O -0.633234 16 O -0.638826 17 S 1.198190 18 H 0.178593 19 H 0.147762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086202 2 C -0.099243 3 C 0.204584 4 C -0.142681 5 C 0.073590 6 C -0.066692 10 C -0.188275 11 C 0.206387 15 O -0.633234 16 O -0.638826 17 S 1.198190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8212 Y= 0.5588 Z= -0.3797 Tot= 2.9009 N-N= 3.373202374708D+02 E-N=-6.031572074740D+02 KE=-3.430478781658D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.302 -14.942 106.600 18.787 -1.832 37.932 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005360 0.000006695 -0.000002635 2 6 0.000006474 0.000001379 0.000004342 3 6 -0.000016863 0.000009769 -0.000010185 4 6 -0.000026191 -0.000029908 -0.000001697 5 6 0.000009208 0.000002811 0.000008236 6 6 -0.000001529 -0.000009799 -0.000001645 7 1 0.000000891 0.000002806 -0.000002193 8 1 0.000000357 0.000000212 0.000000001 9 1 0.000000039 -0.000000159 -0.000000291 10 6 0.000024600 0.000009246 -0.000004720 11 6 0.000050391 0.000004672 -0.000038472 12 1 -0.000000287 0.000000240 0.000000325 13 1 -0.000000160 0.000000146 -0.000000129 14 1 -0.000003636 -0.000001279 0.000009431 15 8 -0.000000841 -0.000000797 0.000003019 16 8 -0.000027004 0.000039891 0.000019666 17 16 -0.000003969 -0.000037600 0.000010886 18 1 -0.000001859 -0.000002187 -0.000000746 19 1 -0.000004261 0.000003860 0.000006806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050391 RMS 0.000014325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766073 -1.139541 -0.433518 2 6 0 -1.614218 -1.555106 0.141570 3 6 0 -0.632001 -0.606713 0.667551 4 6 0 -0.934090 0.819656 0.535355 5 6 0 -2.180607 1.198981 -0.125756 6 6 0 -3.058451 0.273428 -0.575584 7 1 0 0.834465 -2.097886 1.156881 8 1 0 -3.505803 -1.847816 -0.806997 9 1 0 -1.385049 -2.614255 0.252739 10 6 0 0.573541 -1.047564 1.137753 11 6 0 -0.020806 1.772136 0.884885 12 1 0 -2.377763 2.266567 -0.230743 13 1 0 -3.995316 0.553087 -1.052305 14 1 0 0.821093 1.595637 1.544250 15 8 0 3.208511 -0.652748 -0.150330 16 8 0 1.423957 1.184575 -0.548240 17 16 0 1.942456 -0.165612 -0.591594 18 1 0 1.201763 -0.465169 1.803673 19 1 0 -0.134356 2.813379 0.607866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352845 0.000000 3 C 2.459781 1.463167 0.000000 4 C 2.851900 2.501427 1.463988 0.000000 5 C 2.430262 2.824404 2.507598 1.461083 0.000000 6 C 1.449879 2.437961 2.864907 2.458752 1.352629 7 H 4.051132 2.705830 2.147921 3.467871 4.648135 8 H 1.090110 2.136246 3.460255 3.940941 3.391637 9 H 2.133766 1.089345 2.183890 3.474907 3.913687 10 C 3.691934 2.456883 1.367031 2.474337 3.772103 11 C 4.213377 3.763246 2.465708 1.365092 2.452477 12 H 3.434163 3.914946 3.479993 2.182808 1.090702 13 H 2.181496 3.396975 3.951573 3.458733 2.137485 14 H 4.925498 4.222018 2.780365 2.168106 3.457812 15 O 6.001068 4.915097 3.926905 4.449638 5.698430 16 O 4.792810 4.148759 2.985603 2.620635 3.629267 17 S 4.810797 3.888207 2.899629 3.242728 4.367925 18 H 4.604728 3.446781 2.161828 2.796653 4.234681 19 H 4.861686 4.635848 3.456622 2.149363 2.707697 6 7 8 9 10 6 C 0.000000 7 H 4.876409 0.000000 8 H 2.180217 4.770459 0.000000 9 H 3.438765 2.451602 2.491599 0.000000 10 C 4.227519 1.082415 4.589499 2.659670 0.000000 11 C 3.688683 3.972725 5.302048 4.636938 2.892733 12 H 2.134211 5.593957 4.304960 5.004164 4.643969 13 H 1.087744 5.935903 2.462546 4.306819 5.313464 14 H 4.614412 3.713805 6.008973 4.925267 2.685709 15 O 6.349288 3.071371 6.851380 5.011064 2.959409 16 O 4.574158 3.745596 5.793520 4.791992 2.923735 17 S 5.020168 2.831694 5.706113 4.216756 2.375375 18 H 4.935161 1.794161 5.557741 3.703453 1.085033 19 H 4.049967 5.035926 5.924122 5.581179 3.960907 11 12 13 14 15 11 C 0.000000 12 H 2.654116 0.000000 13 H 4.586449 2.495487 0.000000 14 H 1.083840 3.719332 5.570171 0.000000 15 O 4.168960 6.303597 7.359533 3.691423 0.000000 16 O 2.118116 3.965424 5.479177 2.216063 2.592050 17 S 3.128779 4.970916 5.998826 2.986852 1.426503 18 H 2.710051 4.941076 6.016900 2.111665 2.807197 19 H 1.083430 2.456653 4.772012 1.809032 4.874798 16 17 18 19 16 O 0.000000 17 S 1.446972 0.000000 18 H 2.881410 2.525008 0.000000 19 H 2.533362 3.824427 3.736849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9976148 0.6882198 0.5905351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9671260835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.090152 0.002148 0.034677 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386792797286E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083398 0.000015420 -0.000126683 2 6 0.000061916 -0.000052895 -0.000012183 3 6 -0.000404759 0.000081821 0.000126491 4 6 -0.000511711 -0.000100633 0.000208682 5 6 -0.000116164 0.000084914 0.000067366 6 6 -0.000091775 -0.000139381 -0.000127621 7 1 -0.000087503 -0.000030798 0.000154876 8 1 0.000001913 -0.000001037 -0.000015640 9 1 -0.000000584 -0.000007486 -0.000016874 10 6 -0.000547811 -0.000321151 0.001383757 11 6 -0.000877515 0.000633535 0.001376279 12 1 -0.000022916 0.000002618 -0.000011546 13 1 0.000001042 -0.000011988 -0.000025071 14 1 -0.000168281 0.000088662 -0.000063217 15 8 0.000160287 -0.000420790 -0.000112614 16 8 0.001239956 0.000205046 -0.001496067 17 16 0.001742374 -0.000015968 -0.001563243 18 1 -0.000082796 -0.000064205 -0.000020794 19 1 -0.000212276 0.000054315 0.000274102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742374 RMS 0.000524946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003292 at pt 18 Maximum DWI gradient std dev = 0.071598997 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.26927 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765919 -1.140648 -0.434631 2 6 0 -1.615065 -1.555829 0.140495 3 6 0 -0.632806 -0.607508 0.670638 4 6 0 -0.936383 0.822222 0.538864 5 6 0 -2.183715 1.199259 -0.125788 6 6 0 -3.059084 0.273468 -0.576828 7 1 0 0.825326 -2.100574 1.173476 8 1 0 -3.505558 -1.848340 -0.809245 9 1 0 -1.385033 -2.614939 0.250915 10 6 0 0.563274 -1.050755 1.152581 11 6 0 -0.035996 1.777232 0.900084 12 1 0 -2.381033 2.266802 -0.231349 13 1 0 -3.995446 0.551612 -1.055578 14 1 0 0.819924 1.598660 1.539715 15 8 0 3.209941 -0.656524 -0.151365 16 8 0 1.435880 1.183112 -0.560836 17 16 0 1.949304 -0.164046 -0.598210 18 1 0 1.201390 -0.462658 1.803177 19 1 0 -0.156915 2.820666 0.635656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351892 0.000000 3 C 2.460900 1.464648 0.000000 4 C 2.854427 2.504881 1.467533 0.000000 5 C 2.430948 2.825735 2.510781 1.462791 0.000000 6 C 1.451168 2.438457 2.866901 2.460033 1.351590 7 H 4.050248 2.705422 2.146682 3.471180 4.650948 8 H 1.090059 2.135774 3.461563 3.943343 3.391495 9 H 2.133156 1.089414 2.184443 3.478258 3.915086 10 C 3.689288 2.454501 1.363578 2.476623 3.773955 11 C 4.212833 3.765598 2.468970 1.361330 2.449319 12 H 3.435139 3.916310 3.483036 2.183358 1.090746 13 H 2.181984 3.396780 3.953572 3.460252 2.136896 14 H 4.925456 4.223480 2.780809 2.165450 3.457639 15 O 6.002126 4.916768 3.929987 4.455907 5.704043 16 O 4.803217 4.159558 3.000385 2.639547 3.645682 17 S 4.818074 3.897110 2.911001 3.254666 4.377629 18 H 4.605106 3.448471 2.160533 2.796333 4.235778 19 H 4.862553 4.639514 3.461224 2.147258 2.704936 6 7 8 9 10 6 C 0.000000 7 H 4.877324 0.000000 8 H 2.180694 4.769838 0.000000 9 H 3.439550 2.449771 2.491633 0.000000 10 C 4.226808 1.082232 4.586969 2.656232 0.000000 11 C 3.685327 3.981708 5.301361 4.640311 2.901791 12 H 2.133657 5.597164 4.304988 5.005596 4.646547 13 H 1.087814 5.936550 2.461796 4.306765 5.312765 14 H 4.613306 3.717323 6.009094 4.927196 2.689822 15 O 6.351896 3.086563 6.852091 5.011088 2.976666 16 O 4.586110 3.763403 5.802517 4.800174 2.947440 17 S 5.027507 2.855230 5.712871 4.224416 2.402624 18 H 4.935378 1.794635 5.558796 3.705592 1.084586 19 H 4.047335 5.047043 5.924590 5.585884 3.971622 11 12 13 14 15 11 C 0.000000 12 H 2.649343 0.000000 13 H 4.583013 2.495509 0.000000 14 H 1.083335 3.718764 5.569528 0.000000 15 O 4.191041 6.309613 7.361712 3.695645 0.000000 16 O 2.157240 3.981428 5.490252 2.228092 2.588285 17 S 3.155133 4.979501 6.005115 2.992216 1.425276 18 H 2.713634 4.941964 6.017336 2.112809 2.809287 19 H 1.083188 2.450544 4.768984 1.806885 4.903669 16 17 18 19 16 O 0.000000 17 S 1.442163 0.000000 18 H 2.890000 2.532826 0.000000 19 H 2.578792 3.855786 3.740095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9831476 0.6853112 0.5889785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5836862043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000382 0.000092 0.000338 Rot= 1.000000 -0.000050 0.000036 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422319171622E-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=1.35D-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=2.66D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.03D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.38D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042386 -0.000073763 -0.000187801 2 6 -0.000022154 -0.000080226 -0.000084513 3 6 -0.000352633 0.000025488 0.000337447 4 6 -0.000533170 0.000119738 0.000420889 5 6 -0.000332743 0.000066822 0.000063414 6 6 -0.000119038 -0.000099743 -0.000187738 7 1 -0.000124726 -0.000038098 0.000223866 8 1 0.000004375 -0.000005095 -0.000028239 9 1 0.000000576 -0.000007769 -0.000022883 10 6 -0.001158661 -0.000414940 0.002052664 11 6 -0.001741844 0.000801434 0.002074463 12 1 -0.000038685 0.000001834 -0.000009000 13 1 0.000001049 -0.000018450 -0.000038742 14 1 -0.000129324 0.000087144 -0.000062481 15 8 0.000256487 -0.000713286 -0.000191304 16 8 0.002046493 -0.000007391 -0.002290664 17 16 0.002635745 0.000337952 -0.002435515 18 1 -0.000065462 -0.000028154 -0.000001443 19 1 -0.000283898 0.000046503 0.000367581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635745 RMS 0.000816715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002073 at pt 18 Maximum DWI gradient std dev = 0.039435686 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.53854 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765798 -1.141709 -0.435938 2 6 0 -1.615871 -1.556414 0.139520 3 6 0 -0.633993 -0.608035 0.673785 4 6 0 -0.939071 0.824552 0.542487 5 6 0 -2.186958 1.199453 -0.125557 6 6 0 -3.059827 0.273328 -0.578165 7 1 0 0.815468 -2.103031 1.191176 8 1 0 -3.505067 -1.848991 -0.811912 9 1 0 -1.384872 -2.615466 0.249047 10 6 0 0.553152 -1.053504 1.167454 11 6 0 -0.050720 1.782066 0.915091 12 1 0 -2.384560 2.266923 -0.231703 13 1 0 -3.995544 0.550074 -1.059120 14 1 0 0.817680 1.602156 1.536590 15 8 0 3.211501 -0.660709 -0.152426 16 8 0 1.447568 1.182095 -0.573397 17 16 0 1.956452 -0.162546 -0.604992 18 1 0 1.200022 -0.460377 1.804020 19 1 0 -0.179904 2.827556 0.663931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351097 0.000000 3 C 2.461886 1.465929 0.000000 4 C 2.856646 2.507876 1.470584 0.000000 5 C 2.431549 2.826873 2.513496 1.464260 0.000000 6 C 1.452243 2.438860 2.868597 2.461162 1.350726 7 H 4.049333 2.704844 2.145610 3.474182 4.653466 8 H 1.090011 2.135388 3.462706 3.945449 3.391387 9 H 2.132632 1.089472 2.184949 3.481174 3.916284 10 C 3.687014 2.452393 1.360686 2.478792 3.775699 11 C 4.212527 3.767846 2.472047 1.358246 2.446610 12 H 3.435961 3.917474 3.485653 2.183860 1.090782 13 H 2.182375 3.396597 3.955276 3.461577 2.136403 14 H 4.925543 4.224991 2.781498 2.163119 3.457276 15 O 6.003319 4.918439 3.933602 4.462751 5.710016 16 O 4.813669 4.170413 3.015447 2.658773 3.662054 17 S 4.825659 3.906233 2.923035 3.267281 4.387795 18 H 4.605361 3.449799 2.159362 2.796109 4.236737 19 H 4.863293 4.642866 3.465484 2.145485 2.702273 6 7 8 9 10 6 C 0.000000 7 H 4.878069 0.000000 8 H 2.181081 4.769058 0.000000 9 H 3.440187 2.447793 2.491655 0.000000 10 C 4.226262 1.082071 4.584739 2.653137 0.000000 11 C 3.682503 3.990048 5.300908 4.643476 2.910122 12 H 2.133177 5.600112 4.304989 5.006818 4.648982 13 H 1.087875 5.937056 2.461137 4.306687 5.312225 14 H 4.612270 3.721253 6.009328 4.929233 2.694210 15 O 6.354780 3.102665 6.852679 5.010878 2.993859 16 O 4.598096 3.782237 5.811451 4.808389 2.971270 17 S 5.035252 2.879851 5.719711 4.232097 2.429943 18 H 4.935528 1.794929 5.559605 3.707293 1.084184 19 H 4.044854 5.057612 5.924940 5.590221 3.981650 11 12 13 14 15 11 C 0.000000 12 H 2.645190 0.000000 13 H 4.580061 2.495489 0.000000 14 H 1.082935 3.717945 5.568817 0.000000 15 O 4.212936 6.316107 7.364074 3.701852 0.000000 16 O 2.195547 3.997350 5.501168 2.241707 2.585460 17 S 3.181338 4.988592 6.011682 2.999558 1.424124 18 H 2.717186 4.942829 6.017682 2.114651 2.813159 19 H 1.082968 2.444785 4.766020 1.805080 4.933159 16 17 18 19 16 O 0.000000 17 S 1.438062 0.000000 18 H 2.900191 2.542485 0.000000 19 H 2.624345 3.887788 3.743595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9687197 0.6823105 0.5873800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1937520782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000414 0.000092 0.000380 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469889054932E-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=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.93D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030444 -0.000112392 -0.000254630 2 6 -0.000058064 -0.000075428 -0.000106637 3 6 -0.000396975 0.000034229 0.000455574 4 6 -0.000627048 0.000190625 0.000555129 5 6 -0.000471045 0.000048205 0.000110323 6 6 -0.000154159 -0.000113822 -0.000238130 7 1 -0.000151744 -0.000034711 0.000272442 8 1 0.000009178 -0.000008877 -0.000040734 9 1 0.000003068 -0.000006211 -0.000027130 10 6 -0.001452819 -0.000391020 0.002439662 11 6 -0.002111883 0.000855914 0.002416503 12 1 -0.000051408 0.000000191 -0.000003694 13 1 0.000001266 -0.000022814 -0.000050370 14 1 -0.000128810 0.000088773 -0.000042127 15 8 0.000338266 -0.000962796 -0.000236959 16 8 0.002429845 0.000011359 -0.002713561 17 16 0.003253868 0.000466833 -0.002984779 18 1 -0.000072250 -0.000012496 0.000022343 19 1 -0.000328842 0.000044437 0.000426775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253868 RMS 0.000984896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001386 at pt 14 Maximum DWI gradient std dev = 0.021865852 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 0.80784 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765685 -1.142750 -0.437514 2 6 0 -1.616650 -1.556854 0.138646 3 6 0 -0.635614 -0.608274 0.677061 4 6 0 -0.942243 0.826657 0.546292 5 6 0 -2.190449 1.199547 -0.124972 6 6 0 -3.060715 0.272983 -0.579622 7 1 0 0.805092 -2.104988 1.209911 8 1 0 -3.504245 -1.849814 -0.815157 9 1 0 -1.384543 -2.615818 0.247148 10 6 0 0.543173 -1.055611 1.182391 11 6 0 -0.064897 1.786516 0.929811 12 1 0 -2.388521 2.266911 -0.231590 13 1 0 -3.995635 0.548435 -1.062986 14 1 0 0.814304 1.605812 1.535059 15 8 0 3.213182 -0.665433 -0.153535 16 8 0 1.459051 1.181562 -0.585871 17 16 0 1.963953 -0.161085 -0.611968 18 1 0 1.197583 -0.457995 1.806241 19 1 0 -0.202922 2.833898 0.692401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350453 0.000000 3 C 2.462752 1.467013 0.000000 4 C 2.858563 2.510403 1.473143 0.000000 5 C 2.432064 2.827805 2.515747 1.465489 0.000000 6 C 1.453114 2.439167 2.870014 2.462145 1.350033 7 H 4.048501 2.704236 2.144695 3.476797 4.655655 8 H 1.089965 2.135083 3.463694 3.947264 3.391315 9 H 2.132193 1.089520 2.185395 3.483641 3.917266 10 C 3.685136 2.450609 1.358311 2.480729 3.777251 11 C 4.212414 3.769880 2.474797 1.355784 2.444396 12 H 3.436633 3.918423 3.487839 2.184296 1.090810 13 H 2.182682 3.396429 3.956701 3.462714 2.136005 14 H 4.925643 4.226341 2.782193 2.161065 3.456776 15 O 6.004610 4.920090 3.937816 4.470308 5.716485 16 O 4.824192 4.181361 3.030863 2.678425 3.678532 17 S 4.833588 3.915649 2.935868 3.280728 4.398583 18 H 4.605521 3.450836 2.158296 2.795829 4.237427 19 H 4.863969 4.645855 3.469295 2.144052 2.699901 6 7 8 9 10 6 C 0.000000 7 H 4.878692 0.000000 8 H 2.181390 4.768270 0.000000 9 H 3.440680 2.445886 2.491665 0.000000 10 C 4.225856 1.081920 4.582854 2.650475 0.000000 11 C 3.680230 3.997391 5.300653 4.646293 2.917401 12 H 2.132773 5.602730 4.304976 5.007815 4.651164 13 H 1.087930 5.937482 2.460585 4.306595 5.311823 14 H 4.611299 3.725029 6.009553 4.931106 2.698343 15 O 6.357984 3.119327 6.853053 5.010352 3.010961 16 O 4.610188 3.801829 5.820319 4.816642 2.995083 17 S 5.043485 2.905333 5.726629 4.239837 2.457339 18 H 4.935562 1.795061 5.560222 3.708685 1.083783 19 H 4.042685 5.067198 5.925253 5.594094 3.990617 11 12 13 14 15 11 C 0.000000 12 H 2.641753 0.000000 13 H 4.577640 2.495435 0.000000 14 H 1.082578 3.717014 5.568070 0.000000 15 O 4.234560 6.323276 7.366657 3.710057 0.000000 16 O 2.232863 4.013391 5.511995 2.256996 2.583657 17 S 3.207252 4.998387 6.018598 3.008877 1.423061 18 H 2.720260 4.943482 6.017880 2.116540 2.818935 19 H 1.082785 2.439687 4.763339 1.803613 4.962932 16 17 18 19 16 O 0.000000 17 S 1.434680 0.000000 18 H 2.911823 2.554058 0.000000 19 H 2.669521 3.920031 3.746814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543995 0.6792024 0.5857351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7980588164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523446276151E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.95D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.43D-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 -0.000016385 -0.000134826 -0.000314269 2 6 -0.000077464 -0.000057488 -0.000108286 3 6 -0.000441711 0.000057017 0.000534923 4 6 -0.000703139 0.000220898 0.000641781 5 6 -0.000570902 0.000025395 0.000167010 6 6 -0.000182493 -0.000132407 -0.000270761 7 1 -0.000165472 -0.000025804 0.000297598 8 1 0.000014997 -0.000012124 -0.000051951 9 1 0.000005850 -0.000003629 -0.000028541 10 6 -0.001583944 -0.000301173 0.002593727 11 6 -0.002241147 0.000824463 0.002520783 12 1 -0.000061528 -0.000001762 0.000004253 13 1 0.000001226 -0.000025640 -0.000057725 14 1 -0.000127661 0.000085518 -0.000015466 15 8 0.000382930 -0.001148995 -0.000266754 16 8 0.002578222 0.000055446 -0.002873459 17 16 0.003609199 0.000539916 -0.003263439 18 1 -0.000079336 0.000001406 0.000045559 19 1 -0.000341243 0.000033790 0.000445020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003609199 RMS 0.001062349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000931 at pt 33 Maximum DWI gradient std dev = 0.015123711 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.07716 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765539 -1.143792 -0.439379 2 6 0 -1.617406 -1.557158 0.137875 3 6 0 -0.637643 -0.608249 0.680519 4 6 0 -0.945888 0.828588 0.550306 5 6 0 -2.194226 1.199546 -0.124030 6 6 0 -3.061743 0.272456 -0.581188 7 1 0 0.794415 -2.106356 1.229348 8 1 0 -3.503049 -1.850807 -0.819030 9 1 0 -1.384047 -2.616002 0.245267 10 6 0 0.533327 -1.057046 1.197305 11 6 0 -0.078590 1.790567 0.944221 12 1 0 -2.392977 2.266778 -0.230923 13 1 0 -3.995748 0.546681 -1.067119 14 1 0 0.809918 1.609467 1.535035 15 8 0 3.214940 -0.670687 -0.154707 16 8 0 1.470394 1.181400 -0.598229 17 16 0 1.971781 -0.159626 -0.619102 18 1 0 1.194212 -0.455359 1.809637 19 1 0 -0.225578 2.839589 0.720563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349927 0.000000 3 C 2.463518 1.467933 0.000000 4 C 2.860226 2.512532 1.475287 0.000000 5 C 2.432504 2.828556 2.517612 1.466521 0.000000 6 C 1.453824 2.439395 2.871203 2.463007 1.349472 7 H 4.047772 2.703667 2.143905 3.479030 4.657531 8 H 1.089920 2.134841 3.464557 3.948837 3.391268 9 H 2.131822 1.089560 2.185781 3.485719 3.918058 10 C 3.683583 2.449114 1.356340 2.482398 3.778582 11 C 4.212423 3.771658 2.477174 1.353801 2.442617 12 H 3.437185 3.919184 3.489656 2.184668 1.090831 13 H 2.182927 3.396271 3.957900 3.463695 2.135681 14 H 4.925712 4.227466 2.782785 2.159240 3.456213 15 O 6.005914 4.921687 3.942575 4.478545 5.723442 16 O 4.834758 4.192381 3.046614 2.698524 3.695218 17 S 4.841806 3.925350 2.949470 3.294977 4.409995 18 H 4.605610 3.451658 2.157307 2.795436 4.237840 19 H 4.864585 4.648450 3.472605 2.142885 2.697898 6 7 8 9 10 6 C 0.000000 7 H 4.879215 0.000000 8 H 2.181643 4.767532 0.000000 9 H 3.441058 2.444147 2.491670 0.000000 10 C 4.225535 1.081779 4.581266 2.648216 0.000000 11 C 3.678414 4.003679 5.300526 4.648721 2.923592 12 H 2.132429 5.605012 4.304955 5.008616 4.653052 13 H 1.087977 5.937848 2.460132 4.306495 5.311505 14 H 4.610396 3.728407 6.009726 4.932704 2.702009 15 O 6.361458 3.136191 6.853129 5.009482 3.027913 16 O 4.622417 3.821822 5.829080 4.824892 3.018721 17 S 5.052177 2.931334 5.733571 4.247647 2.484723 18 H 4.935474 1.795094 5.560704 3.709859 1.083395 19 H 4.040861 5.075591 5.925536 5.597449 3.998373 11 12 13 14 15 11 C 0.000000 12 H 2.638963 0.000000 13 H 4.575682 2.495363 0.000000 14 H 1.082269 3.716073 5.567329 0.000000 15 O 4.255909 6.331133 7.369431 3.720008 0.000000 16 O 2.269271 4.029714 5.522811 2.273825 2.582708 17 S 3.232840 5.008915 6.025861 3.019920 1.422072 18 H 2.722710 4.943869 6.017931 2.118158 2.826368 19 H 1.082624 2.435376 4.761031 1.802448 4.992524 16 17 18 19 16 O 0.000000 17 S 1.431843 0.000000 18 H 2.924564 2.567264 0.000000 19 H 2.713876 3.952009 3.749475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9402723 0.6760007 0.5840518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3996719475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000054 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578994808092E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-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=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.56D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000988 -0.000146775 -0.000365465 2 6 -0.000085722 -0.000035873 -0.000097397 3 6 -0.000483090 0.000084582 0.000587635 4 6 -0.000762310 0.000226588 0.000694144 5 6 -0.000641236 0.000004047 0.000223475 6 6 -0.000203772 -0.000150657 -0.000288647 7 1 -0.000168386 -0.000014337 0.000304153 8 1 0.000021182 -0.000014646 -0.000061673 9 1 0.000008422 -0.000000880 -0.000027858 10 6 -0.001606030 -0.000183841 0.002593311 11 6 -0.002222992 0.000748402 0.002478363 12 1 -0.000069623 -0.000003588 0.000013368 13 1 0.000000810 -0.000027442 -0.000061405 14 1 -0.000126721 0.000078878 0.000010902 15 8 0.000397081 -0.001277815 -0.000286438 16 8 0.002585988 0.000102936 -0.002864480 17 16 0.003772605 0.000574969 -0.003350659 18 1 -0.000085365 0.000013352 0.000064281 19 1 -0.000331828 0.000022100 0.000434389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772605 RMS 0.001080119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000613 at pt 67 Maximum DWI gradient std dev = 0.011777840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.34648 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765321 -1.144849 -0.441554 2 6 0 -1.618142 -1.557341 0.137213 3 6 0 -0.640066 -0.607979 0.684206 4 6 0 -0.950003 0.830386 0.554554 5 6 0 -2.198322 1.199460 -0.122729 6 6 0 -3.062909 0.271759 -0.582851 7 1 0 0.783644 -2.107072 1.249166 8 1 0 -3.501435 -1.851970 -0.823584 9 1 0 -1.383392 -2.616029 0.243445 10 6 0 0.523617 -1.057799 1.212120 11 6 0 -0.091851 1.794228 0.958296 12 1 0 -2.397986 2.266535 -0.229635 13 1 0 -3.995912 0.544794 -1.071464 14 1 0 0.804614 1.613003 1.536429 15 8 0 3.216735 -0.676460 -0.155958 16 8 0 1.481666 1.181534 -0.610443 17 16 0 1.979913 -0.158150 -0.626361 18 1 0 1.190020 -0.452358 1.814033 19 1 0 -0.247572 2.844602 0.747998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349496 0.000000 3 C 2.464198 1.468715 0.000000 4 C 2.861671 2.514324 1.477079 0.000000 5 C 2.432883 2.829157 2.519155 1.467389 0.000000 6 C 1.454408 2.439560 2.872201 2.463762 1.349018 7 H 4.047167 2.703187 2.143224 3.480901 4.659117 8 H 1.089877 2.134649 3.465310 3.950203 3.391243 9 H 2.131508 1.089593 2.186108 3.487462 3.918693 10 C 3.682299 2.447877 1.354692 2.483785 3.779682 11 C 4.212505 3.773163 2.479166 1.352192 2.441226 12 H 3.437642 3.919791 3.491163 2.184979 1.090845 13 H 2.183124 3.396124 3.958909 3.464543 2.135418 14 H 4.925707 4.228314 2.783190 2.157602 3.455640 15 O 6.007158 4.923205 3.947846 4.487440 5.730883 16 O 4.845356 4.203479 3.062715 2.719106 3.712209 17 S 4.850255 3.935325 2.963819 3.310010 4.422035 18 H 4.605642 3.452317 2.156373 2.794891 4.237973 19 H 4.865163 4.650659 3.475404 2.141937 2.696309 6 7 8 9 10 6 C 0.000000 7 H 4.879661 0.000000 8 H 2.181854 4.766893 0.000000 9 H 3.441347 2.442654 2.491675 0.000000 10 C 4.225259 1.081647 4.579939 2.646336 0.000000 11 C 3.676986 4.008895 5.300483 4.650749 2.928701 12 H 2.132138 5.606965 4.304934 5.009255 4.654634 13 H 1.088019 5.938170 2.459762 4.306396 5.311233 14 H 4.609556 3.731208 6.009805 4.933953 2.705054 15 O 6.365162 3.152929 6.852836 5.008256 3.044658 16 O 4.634826 3.841915 5.837711 4.833133 3.042073 17 S 5.061301 2.957526 5.740479 4.255532 2.512006 18 H 4.935262 1.795075 5.561087 3.710885 1.083029 19 H 4.039405 5.082681 5.925815 5.600282 4.004856 11 12 13 14 15 11 C 0.000000 12 H 2.636762 0.000000 13 H 4.574134 2.495282 0.000000 14 H 1.082002 3.715203 5.566616 0.000000 15 O 4.276985 6.339696 7.372373 3.731507 0.000000 16 O 2.304840 4.046472 5.533700 2.292078 2.582473 17 S 3.258086 5.020208 6.033467 3.032486 1.421145 18 H 2.724451 4.943961 6.017831 2.119273 2.835253 19 H 1.082478 2.431914 4.759160 1.801542 5.021597 16 17 18 19 16 O 0.000000 17 S 1.429426 0.000000 18 H 2.938154 2.581862 0.000000 19 H 2.757067 3.983349 3.751407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9263915 0.6727172 0.5823341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0006562635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634002083189E-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=2.79D-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=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-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=2.44D-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 0.000021585 -0.000152406 -0.000406925 2 6 -0.000087431 -0.000015695 -0.000079815 3 6 -0.000516384 0.000110168 0.000621909 4 6 -0.000803661 0.000220110 0.000722098 5 6 -0.000689143 -0.000013851 0.000273524 6 6 -0.000217875 -0.000165217 -0.000294432 7 1 -0.000163122 -0.000002503 0.000296660 8 1 0.000027275 -0.000016357 -0.000069705 9 1 0.000010538 0.000001604 -0.000025733 10 6 -0.001559950 -0.000063583 0.002493188 11 6 -0.002122742 0.000655020 0.002348749 12 1 -0.000075964 -0.000005137 0.000022514 13 1 0.000000082 -0.000028509 -0.000062140 14 1 -0.000124509 0.000070169 0.000033956 15 8 0.000388086 -0.001356031 -0.000299197 16 8 0.002515497 0.000142070 -0.002750829 17 16 0.003795946 0.000584420 -0.003306444 18 1 -0.000089112 0.000023532 0.000077614 19 1 -0.000309115 0.000012196 0.000405007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795946 RMS 0.001059682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000098825 Current lowest Hessian eigenvalue = 0.0000446160 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.009907535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.61581 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764997 -1.145932 -0.444050 2 6 0 -1.618862 -1.557421 0.136666 3 6 0 -0.642875 -0.607487 0.688159 4 6 0 -0.954584 0.832083 0.559055 5 6 0 -2.202764 1.199299 -0.121070 6 6 0 -3.064208 0.270906 -0.584597 7 1 0 0.772962 -2.107107 1.269057 8 1 0 -3.499366 -1.853296 -0.828859 9 1 0 -1.382585 -2.615916 0.241722 10 6 0 0.514055 -1.057884 1.226758 11 6 0 -0.104729 1.797530 0.972009 12 1 0 -2.403596 2.266193 -0.227677 13 1 0 -3.996148 0.542761 -1.075968 14 1 0 0.798479 1.616353 1.539132 15 8 0 3.218536 -0.682729 -0.157299 16 8 0 1.492934 1.181911 -0.622485 17 16 0 1.988318 -0.156652 -0.633713 18 1 0 1.185112 -0.448931 1.819273 19 1 0 -0.268703 2.848965 0.774370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349140 0.000000 3 C 2.464797 1.469378 0.000000 4 C 2.862928 2.515832 1.478578 0.000000 5 C 2.433213 2.829642 2.520433 1.468118 0.000000 6 C 1.454892 2.439677 2.873036 2.464421 1.348650 7 H 4.046696 2.702830 2.142638 3.482435 4.660442 8 H 1.089835 2.134497 3.465967 3.951390 3.391236 9 H 2.131243 1.089621 2.186382 3.488923 3.919206 10 C 3.681241 2.446870 1.353304 2.484895 3.780558 11 C 4.212626 3.774400 2.480782 1.350878 2.440175 12 H 3.438026 3.920278 3.492411 2.185236 1.090854 13 H 2.183286 3.395988 3.959755 3.465274 2.135205 14 H 4.925605 4.228864 2.783364 2.156121 3.455092 15 O 6.008281 4.924624 3.953600 4.496971 5.738800 16 O 4.855993 4.214681 3.079190 2.740212 3.729598 17 S 4.858873 3.945553 2.978887 3.325803 4.434701 18 H 4.605627 3.452852 2.155480 2.794181 4.237841 19 H 4.865720 4.652509 3.477714 2.141169 2.695144 6 7 8 9 10 6 C 0.000000 7 H 4.880047 0.000000 8 H 2.182032 4.766389 0.000000 9 H 3.441569 2.441453 2.491685 0.000000 10 C 4.225004 1.081523 4.578842 2.644807 0.000000 11 C 3.675883 4.013075 5.300493 4.652391 2.932777 12 H 2.131893 5.608609 4.304919 5.009769 4.655917 13 H 1.088055 5.938464 2.459461 4.306304 5.310983 14 H 4.608774 3.733328 6.009769 4.934816 2.707400 15 O 6.369056 3.169254 6.852111 5.006670 3.061139 16 O 4.647463 3.861856 5.846207 4.841380 3.065059 17 S 5.070822 2.983604 5.747291 4.263490 2.539098 18 H 4.934925 1.795035 5.561401 3.711814 1.082689 19 H 4.038320 5.088460 5.926111 5.602622 4.010091 11 12 13 14 15 11 C 0.000000 12 H 2.635087 0.000000 13 H 4.572942 2.495203 0.000000 14 H 1.081776 3.714458 5.565950 0.000000 15 O 4.297803 6.348974 7.375462 3.744373 0.000000 16 O 2.339642 4.063803 5.544744 2.311622 2.582825 17 S 3.282989 5.032291 6.041407 3.046394 1.420269 18 H 2.725461 4.943758 6.017586 2.119755 2.845402 19 H 1.082342 2.429299 4.757749 1.800853 5.049921 16 17 18 19 16 O 0.000000 17 S 1.427334 0.000000 18 H 2.952387 2.597635 0.000000 19 H 2.798864 4.013798 3.752536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9127892 0.6693638 0.5805842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6024607167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.686931758167E-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=8.82D-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=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-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=5.97D-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 0.000043806 -0.000153983 -0.000437915 2 6 -0.000085400 0.000000981 -0.000059322 3 6 -0.000539898 0.000130882 0.000641726 4 6 -0.000828137 0.000208037 0.000732137 5 6 -0.000719203 -0.000027950 0.000314478 6 6 -0.000225440 -0.000175169 -0.000290794 7 1 -0.000152333 0.000008160 0.000279487 8 1 0.000032930 -0.000017261 -0.000075883 9 1 0.000012120 0.000003653 -0.000022739 10 6 -0.001473112 0.000044905 0.002333161 11 6 -0.001981330 0.000561634 0.002171806 12 1 -0.000080693 -0.000006422 0.000030884 13 1 -0.000000804 -0.000029019 -0.000060716 14 1 -0.000120823 0.000060870 0.000052254 15 8 0.000363426 -0.001391509 -0.000306622 16 8 0.002405403 0.000171021 -0.002576613 17 16 0.003719802 0.000574013 -0.003176603 18 1 -0.000090409 0.000031776 0.000085927 19 1 -0.000279906 0.000005379 0.000365346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719802 RMS 0.001015794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000236 at pt 33 Maximum DWI gradient std dev = 0.008560541 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.88514 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764539 -1.147048 -0.446872 2 6 0 -1.619567 -1.557413 0.136243 3 6 0 -0.646054 -0.606791 0.692400 4 6 0 -0.959623 0.833709 0.563819 5 6 0 -2.207567 1.199072 -0.119055 6 6 0 -3.065634 0.269906 -0.586412 7 1 0 0.762529 -2.106464 1.288742 8 1 0 -3.496815 -1.854777 -0.834875 9 1 0 -1.381637 -2.615676 0.240129 10 6 0 0.504658 -1.057333 1.241150 11 6 0 -0.117274 1.800522 0.985334 12 1 0 -2.409841 2.265761 -0.225023 13 1 0 -3.996475 0.540571 -1.080585 14 1 0 0.791599 1.619498 1.543014 15 8 0 3.220314 -0.689466 -0.158737 16 8 0 1.504271 1.182494 -0.634328 17 16 0 1.996961 -0.155137 -0.641127 18 1 0 1.179586 -0.445059 1.825218 19 1 0 -0.288867 2.852750 0.799436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348845 0.000000 3 C 2.465319 1.469939 0.000000 4 C 2.864022 2.517104 1.479831 0.000000 5 C 2.433508 2.830040 2.521492 1.468731 0.000000 6 C 1.455297 2.439761 2.873730 2.464992 1.348350 7 H 4.046362 2.702609 2.142136 3.483667 4.661537 8 H 1.089796 2.134375 3.466537 3.952423 3.391246 9 H 2.131023 1.089644 2.186607 3.490148 3.919627 10 C 3.680369 2.446065 1.352129 2.485747 3.781228 11 C 4.212766 3.775390 2.482051 1.349797 2.439414 12 H 3.438356 3.920676 3.493447 2.185447 1.090858 13 H 2.183419 3.395865 3.960460 3.465901 2.135030 14 H 4.925397 4.229124 2.783299 2.154777 3.454595 15 O 6.009232 4.925931 3.959806 4.507108 5.747177 16 O 4.866687 4.226019 3.096069 2.761879 3.747468 17 S 4.867597 3.956002 2.994630 3.342319 4.447976 18 H 4.605573 3.453292 2.154621 2.793311 4.237472 19 H 4.866274 4.654044 3.479578 2.140550 2.694381 6 7 8 9 10 6 C 0.000000 7 H 4.880386 0.000000 8 H 2.182185 4.766037 0.000000 9 H 3.441744 2.440560 2.491702 0.000000 10 C 4.224752 1.081406 4.577945 2.643593 0.000000 11 C 3.675050 4.016299 5.300535 4.653682 2.935912 12 H 2.131690 5.609971 4.304912 5.010190 4.656922 13 H 1.088087 5.938739 2.459212 4.306224 5.310739 14 H 4.608046 3.734741 6.009612 4.935297 2.709037 15 O 6.373103 3.184932 6.850908 5.004731 3.077304 16 O 4.660380 3.881446 5.854579 4.849663 3.087632 17 S 5.080700 3.009301 5.753945 4.271509 2.565910 18 H 4.934473 1.794996 5.561666 3.712674 1.082378 19 H 4.037584 5.093001 5.926442 5.604521 4.014168 11 12 13 14 15 11 C 0.000000 12 H 2.633870 0.000000 13 H 4.572056 2.495130 0.000000 14 H 1.081586 3.713870 5.565340 0.000000 15 O 4.318383 6.358963 7.378675 3.758447 0.000000 16 O 2.373746 4.081822 5.556025 2.332314 2.583646 17 S 3.307562 5.045175 6.049662 3.061486 1.419437 18 H 2.725782 4.943280 6.017206 2.119568 2.856638 19 H 1.082213 2.427468 4.756785 1.800341 5.077375 16 17 18 19 16 O 0.000000 17 S 1.425499 0.000000 18 H 2.967105 2.614386 0.000000 19 H 2.839150 4.043218 3.752883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8994820 0.6659528 0.5788031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2060502528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736922905895E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-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 0.000065682 -0.000152741 -0.000457990 2 6 -0.000081318 0.000013828 -0.000038625 3 6 -0.000553040 0.000145985 0.000648979 4 6 -0.000837331 0.000193901 0.000728598 5 6 -0.000734738 -0.000038764 0.000345549 6 6 -0.000227471 -0.000180701 -0.000280196 7 1 -0.000138364 0.000016801 0.000256454 8 1 0.000037887 -0.000017431 -0.000080077 9 1 0.000013193 0.000005245 -0.000019351 10 6 -0.001364228 0.000134139 0.002141671 11 6 -0.001824434 0.000478130 0.001974222 12 1 -0.000083910 -0.000007525 0.000037985 13 1 -0.000001706 -0.000029085 -0.000057849 14 1 -0.000115914 0.000052192 0.000065372 15 8 0.000329369 -0.001392315 -0.000309564 16 8 0.002279218 0.000191069 -0.002371831 17 16 0.003575699 0.000547702 -0.002995217 18 1 -0.000089547 0.000037916 0.000090045 19 1 -0.000249049 0.000001655 0.000321826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575699 RMS 0.000958570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007530580 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.15447 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763931 -1.148202 -0.450010 2 6 0 -1.620257 -1.557330 0.135946 3 6 0 -0.649582 -0.605912 0.696933 4 6 0 -0.965103 0.835286 0.568849 5 6 0 -2.212740 1.198784 -0.116690 6 6 0 -3.067181 0.268769 -0.588277 7 1 0 0.752465 -2.105179 1.307982 8 1 0 -3.493771 -1.856400 -0.841623 9 1 0 -1.380556 -2.615325 0.238689 10 6 0 0.495445 -1.056199 1.255232 11 6 0 -0.129541 1.803267 0.998250 12 1 0 -2.416740 2.265242 -0.221664 13 1 0 -3.996904 0.538217 -1.085274 14 1 0 0.784057 1.622466 1.547920 15 8 0 3.222047 -0.696632 -0.160277 16 8 0 1.515744 1.183259 -0.645943 17 16 0 2.005801 -0.153618 -0.648577 18 1 0 1.173534 -0.440760 1.831743 19 1 0 -0.308057 2.856053 0.823052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348599 0.000000 3 C 2.465771 1.470412 0.000000 4 C 2.864975 2.518182 1.480881 0.000000 5 C 2.433774 2.830375 2.522374 1.469249 0.000000 6 C 1.455639 2.439820 2.874302 2.465484 1.348107 7 H 4.046156 2.702520 2.141709 3.484636 4.662435 8 H 1.089758 2.134277 3.467028 3.953323 3.391271 9 H 2.130840 1.089664 2.186791 3.491178 3.919981 10 C 3.679653 2.445430 1.351127 2.486370 3.781717 11 C 4.212913 3.776163 2.483017 1.348902 2.438895 12 H 3.438646 3.921011 3.494308 2.185620 1.090857 13 H 2.183528 3.395754 3.961042 3.466438 2.134888 14 H 4.925093 4.229124 2.783014 2.153554 3.454160 15 O 6.009974 4.927114 3.966428 4.517812 5.755989 16 O 4.877470 4.237531 3.113371 2.784135 3.765891 17 S 4.876368 3.966633 3.010984 3.359513 4.461836 18 H 4.605486 3.453654 2.153792 2.792304 4.236903 19 H 4.866833 4.655312 3.481055 2.140053 2.693970 6 7 8 9 10 6 C 0.000000 7 H 4.880688 0.000000 8 H 2.182317 4.765838 0.000000 9 H 3.441885 2.439962 2.491730 0.000000 10 C 4.224496 1.081296 4.577222 2.642653 0.000000 11 C 3.674436 4.018683 5.300598 4.654667 2.938229 12 H 2.131522 5.611083 4.304914 5.010543 4.657683 13 H 1.088115 5.939000 2.459004 4.306156 5.310493 14 H 4.607371 3.735492 6.009346 4.935434 2.710020 15 O 6.377270 3.199785 6.849197 5.002451 3.093108 16 O 4.673629 3.900543 5.862854 4.858021 3.109767 17 S 5.090893 3.034397 5.760384 4.279563 2.592358 18 H 4.933922 1.794970 5.561894 3.713480 1.082098 19 H 4.037159 5.096438 5.926815 5.606042 4.017226 11 12 13 14 15 11 C 0.000000 12 H 2.633038 0.000000 13 H 4.571424 2.495066 0.000000 14 H 1.081428 3.713447 5.564791 0.000000 15 O 4.338758 6.369646 7.381987 3.773586 0.000000 16 O 2.407226 4.100625 5.567619 2.353997 2.584827 17 S 3.331834 5.058854 6.058202 3.077618 1.418645 18 H 2.725503 4.942570 6.016711 2.118761 2.868801 19 H 1.082091 2.426321 4.756224 1.799967 5.103934 16 17 18 19 16 O 0.000000 17 S 1.423869 0.000000 18 H 2.982192 2.631940 0.000000 19 H 2.877922 4.071578 3.752538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864762 0.6624965 0.5769908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8120342156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783564931965E-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=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085417 -0.000149466 -0.000467195 2 6 -0.000076024 0.000023350 -0.000019696 3 6 -0.000555921 0.000155850 0.000644730 4 6 -0.000833190 0.000179582 0.000714458 5 6 -0.000738367 -0.000047065 0.000366905 6 6 -0.000225195 -0.000182426 -0.000264680 7 1 -0.000123079 0.000023130 0.000230643 8 1 0.000041946 -0.000016987 -0.000082205 9 1 0.000013840 0.000006434 -0.000015942 10 6 -0.001246111 0.000201730 0.001938629 11 6 -0.001667713 0.000408951 0.001773684 12 1 -0.000085726 -0.000008535 0.000043565 13 1 -0.000002525 -0.000028796 -0.000054106 14 1 -0.000110220 0.000044872 0.000073613 15 8 0.000290683 -0.001366272 -0.000308599 16 8 0.002150573 0.000204180 -0.002156603 17 16 0.003388162 0.000509133 -0.002787013 18 1 -0.000086930 0.000041962 0.000090940 19 1 -0.000219621 0.000000374 0.000278871 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388162 RMS 0.000894894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006724640 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.42380 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763163 -1.149396 -0.453442 2 6 0 -1.620928 -1.557182 0.135772 3 6 0 -0.653429 -0.604864 0.701743 4 6 0 -0.971001 0.836832 0.574134 5 6 0 -2.218280 1.198439 -0.113988 6 6 0 -3.068842 0.267501 -0.590176 7 1 0 0.742855 -2.103307 1.326589 8 1 0 -3.490240 -1.858155 -0.849058 9 1 0 -1.379350 -2.614873 0.237413 10 6 0 0.486434 -1.054544 1.268951 11 6 0 -0.141584 1.805833 1.010744 12 1 0 -2.424294 2.264637 -0.217618 13 1 0 -3.997443 0.535697 -1.089999 14 1 0 0.775930 1.625318 1.553691 15 8 0 3.223716 -0.704186 -0.161919 16 8 0 1.527419 1.184189 -0.657305 17 16 0 2.014798 -0.152113 -0.656038 18 1 0 1.167045 -0.436078 1.838743 19 1 0 -0.326340 2.858981 0.845167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348393 0.000000 3 C 2.466159 1.470811 0.000000 4 C 2.865808 2.519100 1.481763 0.000000 5 C 2.434020 2.830663 2.523108 1.469686 0.000000 6 C 1.455930 2.439861 2.874769 2.465906 1.347908 7 H 4.046062 2.702548 2.141348 3.485385 4.663165 8 H 1.089722 2.134199 3.467451 3.954112 3.391309 9 H 2.130690 1.089680 2.186939 3.492048 3.920285 10 C 3.679064 2.444936 1.350268 2.486803 3.782054 11 C 4.213062 3.776758 2.483732 1.348155 2.438569 12 H 3.438905 3.921298 3.495028 2.185763 1.090853 13 H 2.183618 3.395656 3.961520 3.466897 2.134770 14 H 4.924713 4.228915 2.782552 2.152442 3.453791 15 O 6.010484 4.928164 3.973416 4.529035 5.765206 16 O 4.888381 4.249256 3.131106 2.806992 3.784926 17 S 4.885133 3.977396 3.027868 3.377326 4.476244 18 H 4.605373 3.453951 2.152994 2.791195 4.236181 19 H 4.867399 4.656360 3.482209 2.139657 2.693848 6 7 8 9 10 6 C 0.000000 7 H 4.880958 0.000000 8 H 2.182432 4.765777 0.000000 9 H 3.442001 2.439623 2.491766 0.000000 10 C 4.224233 1.081193 4.576646 2.641940 0.000000 11 C 3.673996 4.020369 5.300676 4.655400 2.939869 12 H 2.131383 5.611982 4.304925 5.010847 4.658239 13 H 1.088141 5.939247 2.458828 4.306103 5.310241 14 H 4.606745 3.735681 6.008993 4.935285 2.710451 15 O 6.381526 3.213701 6.846972 4.999842 3.108513 16 O 4.687264 3.919058 5.871076 4.866488 3.131460 17 S 5.101354 3.058726 5.766566 4.287620 2.618369 18 H 4.933296 1.794963 5.562093 3.714234 1.081848 19 H 4.036991 5.098946 5.927228 5.607252 4.019437 11 12 13 14 15 11 C 0.000000 12 H 2.632515 0.000000 13 H 4.570997 2.495011 0.000000 14 H 1.081300 3.713179 5.564302 0.000000 15 O 4.358965 6.380990 7.385376 3.789665 0.000000 16 O 2.440165 4.120283 5.579594 2.376517 2.586270 17 S 3.355846 5.073306 6.066996 3.094665 1.417893 18 H 2.724748 4.941679 6.016129 2.117446 2.881740 19 H 1.081976 2.425730 4.755997 1.799703 5.129647 16 17 18 19 16 O 0.000000 17 S 1.422408 0.000000 18 H 2.997564 2.650142 0.000000 19 H 2.915265 4.098930 3.751640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8737710 0.6590068 0.5751472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4207653629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826739577872E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.23D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101696 -0.000144701 -0.000466017 2 6 -0.000069850 0.000030306 -0.000003908 3 6 -0.000549232 0.000161336 0.000630038 4 6 -0.000817895 0.000166051 0.000691926 5 6 -0.000732310 -0.000053536 0.000379123 6 6 -0.000219899 -0.000181116 -0.000245810 7 1 -0.000107839 0.000027263 0.000204350 8 1 0.000044985 -0.000016071 -0.000082307 9 1 0.000014185 0.000007302 -0.000012802 10 6 -0.001127315 0.000248698 0.001737454 11 6 -0.001520079 0.000354729 0.001581537 12 1 -0.000086271 -0.000009511 0.000047541 13 1 -0.000003227 -0.000028231 -0.000049888 14 1 -0.000104178 0.000039188 0.000077735 15 8 0.000250754 -0.001320664 -0.000304222 16 8 0.002026700 0.000212110 -0.001944059 17 16 0.003176119 0.000462059 -0.002569387 18 1 -0.000083083 0.000044108 0.000089509 19 1 -0.000193260 0.000000680 0.000239187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176119 RMS 0.000829381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006106984 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.69314 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762237 -1.150628 -0.457130 2 6 0 -1.621573 -1.556976 0.135711 3 6 0 -0.657556 -0.603663 0.706798 4 6 0 -0.977283 0.838362 0.579654 5 6 0 -2.224179 1.198036 -0.110967 6 6 0 -3.070616 0.266111 -0.592087 7 1 0 0.733747 -2.100920 1.344429 8 1 0 -3.486250 -1.860029 -0.857100 9 1 0 -1.378021 -2.614330 0.236298 10 6 0 0.477640 -1.052437 1.282265 11 6 0 -0.153464 1.808290 1.022819 12 1 0 -2.432489 2.263944 -0.212921 13 1 0 -3.998098 0.533010 -1.094724 14 1 0 0.767286 1.628133 1.560170 15 8 0 3.225306 -0.712081 -0.163658 16 8 0 1.539356 1.185275 -0.668395 17 16 0 2.023909 -0.150644 -0.663488 18 1 0 1.160198 -0.431074 1.846127 19 1 0 -0.343838 2.861638 0.865805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348218 0.000000 3 C 2.466492 1.471148 0.000000 4 C 2.866542 2.519888 1.482507 0.000000 5 C 2.434248 2.830914 2.523722 1.470059 0.000000 6 C 1.456180 2.439889 2.875146 2.466270 1.347745 7 H 4.046057 2.702667 2.141045 3.485955 4.663756 8 H 1.089688 2.134135 3.467815 3.954805 3.391356 9 H 2.130568 1.089694 2.187058 3.492787 3.920550 10 C 3.678579 2.444554 1.349530 2.487084 3.782269 11 C 4.213210 3.777210 2.484249 1.347528 2.438389 12 H 3.439139 3.921550 3.495632 2.185883 1.090846 13 H 2.183693 3.395567 3.961910 3.467290 2.134672 14 H 4.924281 4.228552 2.781965 2.151435 3.453484 15 O 6.010750 4.929068 3.980712 4.540721 5.774792 16 O 4.899467 4.261221 3.149266 2.830451 3.804614 17 S 4.893847 3.988236 3.045187 3.395687 4.491154 18 H 4.605241 3.454190 2.152228 2.790026 4.235354 19 H 4.867966 4.657230 3.483104 2.139342 2.693945 6 7 8 9 10 6 C 0.000000 7 H 4.881199 0.000000 8 H 2.182534 4.765830 0.000000 9 H 3.442098 2.439490 2.491810 0.000000 10 C 4.223965 1.081097 4.576190 2.641408 0.000000 11 C 3.673691 4.021504 5.300765 4.655933 2.940980 12 H 2.131269 5.612702 4.304942 5.011113 4.658628 13 H 1.088164 5.939479 2.458676 4.306062 5.309986 14 H 4.606170 3.735438 6.008580 4.934923 2.710458 15 O 6.385847 3.226618 6.844241 4.996913 3.123492 16 O 4.701332 3.936946 5.879303 4.875096 3.152725 17 S 5.112041 3.082178 5.772463 4.295636 2.643886 18 H 4.932620 1.794978 5.562268 3.714931 1.081627 19 H 4.037020 5.100711 5.927672 5.608212 4.020976 11 12 13 14 15 11 C 0.000000 12 H 2.632228 0.000000 13 H 4.570725 2.494963 0.000000 14 H 1.081196 3.713040 5.563869 0.000000 15 O 4.379051 6.392949 7.388823 3.806579 0.000000 16 O 2.472649 4.140838 5.592012 2.399732 2.587885 17 S 3.379646 5.088490 6.076011 3.112523 1.417180 18 H 2.723655 4.940668 6.015486 2.115770 2.895319 19 H 1.081868 2.425562 4.756028 1.799521 5.154615 16 17 18 19 16 O 0.000000 17 S 1.421090 0.000000 18 H 3.013166 2.668858 0.000000 19 H 2.951336 4.125386 3.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8613622 0.6554948 0.5732720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0324249484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866510560576E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-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 0.000113758 -0.000138869 -0.000455463 2 6 -0.000062848 0.000035396 0.000007918 3 6 -0.000534215 0.000163407 0.000606298 4 6 -0.000793760 0.000153746 0.000662833 5 6 -0.000718464 -0.000058644 0.000382967 6 6 -0.000212826 -0.000177553 -0.000224720 7 1 -0.000093515 0.000029566 0.000179135 8 1 0.000046952 -0.000014843 -0.000080552 9 1 0.000014356 0.000007928 -0.000010137 10 6 -0.001013320 0.000278049 0.001546645 11 6 -0.001385889 0.000313759 0.001404531 12 1 -0.000085687 -0.000010473 0.000049942 13 1 -0.000003830 -0.000027465 -0.000045451 14 1 -0.000098140 0.000035056 0.000078714 15 8 0.000211779 -0.001261960 -0.000296946 16 8 0.001910812 0.000216174 -0.001742362 17 16 0.002953893 0.000410233 -0.002354015 18 1 -0.000078483 0.000044688 0.000086525 19 1 -0.000170572 0.000001804 0.000204141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953893 RMS 0.000765037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005663726 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.96248 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761163 -1.151898 -0.461027 2 6 0 -1.622183 -1.556716 0.135746 3 6 0 -0.661915 -0.602321 0.712052 4 6 0 -0.983914 0.839887 0.585378 5 6 0 -2.230418 1.197577 -0.107658 6 6 0 -3.072499 0.264605 -0.593987 7 1 0 0.725163 -2.098088 1.361421 8 1 0 -3.481843 -1.862008 -0.865642 9 1 0 -1.376562 -2.613700 0.235324 10 6 0 0.469073 -1.049945 1.295151 11 6 0 -0.165239 1.810701 1.034488 12 1 0 -2.441295 2.263158 -0.207635 13 1 0 -3.998877 0.530159 -1.099411 14 1 0 0.758180 1.630992 1.567223 15 8 0 3.226804 -0.720276 -0.165486 16 8 0 1.551606 1.186510 -0.679197 17 16 0 2.033096 -0.149229 -0.670911 18 1 0 1.153064 -0.425811 1.853821 19 1 0 -0.360699 2.864117 0.885056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348069 0.000000 3 C 2.466778 1.471433 0.000000 4 C 2.867192 2.520568 1.483136 0.000000 5 C 2.434460 2.831135 2.524234 1.470379 0.000000 6 C 1.456396 2.439905 2.875450 2.466584 1.347610 7 H 4.046117 2.702850 2.140791 3.486386 4.664232 8 H 1.089656 2.134084 3.468130 3.955420 3.391411 9 H 2.130466 1.089706 2.187152 3.493419 3.920783 10 C 3.678176 2.444257 1.348891 2.487250 3.782391 11 C 4.213357 3.777554 2.484617 1.346999 2.438315 12 H 3.439350 3.921772 3.496139 2.185985 1.090838 13 H 2.183755 3.395487 3.962225 3.467629 2.134589 14 H 4.923825 4.228089 2.781308 2.150525 3.453229 15 O 6.010773 4.929813 3.988248 4.552807 5.784702 16 O 4.910776 4.273448 3.167833 2.854498 3.824981 17 S 4.902480 3.999098 3.062836 3.414522 4.506516 18 H 4.605095 3.454378 2.151497 2.788837 4.234470 19 H 4.868526 4.657958 3.483799 2.139091 2.694194 6 7 8 9 10 6 C 0.000000 7 H 4.881411 0.000000 8 H 2.182623 4.765966 0.000000 9 H 3.442179 2.439508 2.491861 0.000000 10 C 4.223697 1.081008 4.575829 2.641010 0.000000 11 C 3.673486 4.022230 5.300862 4.656317 2.941698 12 H 2.131173 5.613275 4.304964 5.011348 4.658890 13 H 1.088186 5.939691 2.458544 4.306031 5.309730 14 H 4.605642 3.734901 6.008134 4.934419 2.710171 15 O 6.390213 3.238522 6.841032 4.993664 3.138028 16 O 4.715879 3.954202 5.887599 4.883862 3.173587 17 S 5.122916 3.104693 5.778069 4.303562 2.668868 18 H 4.931918 1.795012 5.562419 3.715562 1.081433 19 H 4.037188 5.101912 5.928131 5.608976 4.022012 11 12 13 14 15 11 C 0.000000 12 H 2.632112 0.000000 13 H 4.570568 2.494918 0.000000 14 H 1.081113 3.713003 5.563485 0.000000 15 O 4.399061 6.405466 7.392312 3.824245 0.000000 16 O 2.504773 4.162306 5.604930 2.423529 2.589599 17 S 3.403290 5.104351 6.085218 3.131109 1.416506 18 H 2.722354 4.939592 6.014812 2.113885 2.909417 19 H 1.081768 2.425696 4.756239 1.799400 5.178967 16 17 18 19 16 O 0.000000 17 S 1.419894 0.000000 18 H 3.028959 2.687978 0.000000 19 H 2.986330 4.151090 3.748815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492443 0.6519705 0.5713652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6470943666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903047849170E-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=9.80D-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=5.97D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121362 -0.000132332 -0.000437000 2 6 -0.000055016 0.000039130 0.000015522 3 6 -0.000512508 0.000162947 0.000575306 4 6 -0.000763059 0.000142795 0.000628830 5 6 -0.000698469 -0.000062642 0.000379338 6 6 -0.000205039 -0.000172451 -0.000202234 7 1 -0.000080575 0.000030493 0.000155938 8 1 0.000047867 -0.000013451 -0.000077232 9 1 0.000014466 0.000008382 -0.000008072 10 6 -0.000907343 0.000293607 0.001371028 11 6 -0.001266528 0.000283236 0.001246065 12 1 -0.000084126 -0.000011404 0.000050874 13 1 -0.000004380 -0.000026568 -0.000040948 14 1 -0.000092354 0.000032175 0.000077547 15 8 0.000174993 -0.001195575 -0.000287334 16 8 0.001803770 0.000217262 -0.001556147 17 16 0.002731978 0.000357114 -0.002148233 18 1 -0.000073531 0.000044104 0.000082596 19 1 -0.000151507 0.000003178 0.000174157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002731978 RMS 0.000703721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 69 Maximum DWI gradient std dev = 0.005383472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 3.23183 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759959 -1.153202 -0.465076 2 6 0 -1.622743 -1.556405 0.135852 3 6 0 -0.666458 -0.600847 0.717450 4 6 0 -0.990851 0.841418 0.591267 5 6 0 -2.236971 1.197060 -0.104098 6 6 0 -3.074494 0.262991 -0.595850 7 1 0 0.717100 -2.094882 1.377528 8 1 0 -3.477075 -1.864084 -0.874555 9 1 0 -1.374961 -2.612987 0.234453 10 6 0 0.460739 -1.047126 1.307594 11 6 0 -0.176964 1.813116 1.045781 12 1 0 -2.450664 2.262277 -0.201843 13 1 0 -3.999795 0.527147 -1.104017 14 1 0 0.748651 1.633966 1.574746 15 8 0 3.228198 -0.728729 -0.167395 16 8 0 1.564208 1.187887 -0.689705 17 16 0 2.042325 -0.147884 -0.678293 18 1 0 1.145701 -0.420346 1.861766 19 1 0 -0.377080 2.866493 0.903048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.467024 1.471675 0.000000 4 C 2.867771 2.521159 1.483672 0.000000 5 C 2.434657 2.831329 2.524663 1.470656 0.000000 6 C 1.456584 2.439911 2.875693 2.466859 1.347498 7 H 4.046218 2.703069 2.140578 3.486712 4.664615 8 H 1.089625 2.134042 3.468402 3.955968 3.391470 9 H 2.130383 1.089717 2.187228 3.493962 3.920987 10 C 3.677839 2.444022 1.348335 2.487335 3.782444 11 C 4.213502 3.777820 2.484879 1.346549 2.438314 12 H 3.439542 3.921966 3.496565 2.186073 1.090828 13 H 2.183807 3.395414 3.962480 3.467924 2.134519 14 H 4.923365 4.227575 2.780626 2.149705 3.453019 15 O 6.010559 4.930380 3.995955 4.565228 5.794890 16 O 4.922354 4.285947 3.186773 2.879107 3.846034 17 S 4.911014 4.009924 3.080711 3.433754 4.522273 18 H 4.604937 3.454518 2.150804 2.787664 4.233567 19 H 4.869068 4.658572 3.484341 2.138890 2.694540 6 7 8 9 10 6 C 0.000000 7 H 4.881595 0.000000 8 H 2.182704 4.766157 0.000000 9 H 3.442247 2.439625 2.491915 0.000000 10 C 4.223432 1.080927 4.575541 2.640709 0.000000 11 C 3.673353 4.022668 5.300965 4.656591 2.942141 12 H 2.131091 5.613730 4.304987 5.011555 4.659057 13 H 1.088207 5.939882 2.458429 4.306007 5.309479 14 H 4.605160 3.734193 6.007678 4.933834 2.709708 15 O 6.394608 3.249428 6.837383 4.990089 3.152111 16 O 4.730940 3.970845 5.896035 4.892792 3.194077 17 S 5.133951 3.126248 5.783394 4.311343 2.693288 18 H 4.931214 1.795064 5.562544 3.716121 1.081264 19 H 4.037445 5.102705 5.928592 5.609588 4.022687 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081047 3.713039 5.563143 0.000000 15 O 4.419039 6.418471 7.395835 3.842595 0.000000 16 O 2.536632 4.184676 5.618394 2.447827 2.591349 17 S 3.426835 5.120824 6.094598 3.150361 1.415871 18 H 2.720960 4.938500 6.014128 2.111925 2.923934 19 H 1.081675 2.426028 4.756566 1.799325 5.202836 16 17 18 19 16 O 0.000000 17 S 1.418807 0.000000 18 H 3.044924 2.707411 0.000000 19 H 3.020460 4.176199 3.747173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8374120 0.6484424 0.5694272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2648136321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936577038874E-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 0.000124699 -0.000125396 -0.000412394 2 6 -0.000046399 0.000041852 0.000019137 3 6 -0.000485935 0.000160655 0.000539096 4 6 -0.000727883 0.000133168 0.000591518 5 6 -0.000673720 -0.000065643 0.000369292 6 6 -0.000197323 -0.000166418 -0.000179034 7 1 -0.000069196 0.000030486 0.000135216 8 1 0.000047806 -0.000012024 -0.000072716 9 1 0.000014590 0.000008718 -0.000006635 10 6 -0.000810968 0.000299153 0.001212820 11 6 -0.001161625 0.000260163 0.001107154 12 1 -0.000081746 -0.000012262 0.000050506 13 1 -0.000004929 -0.000025600 -0.000036481 14 1 -0.000086962 0.000030171 0.000075084 15 8 0.000141009 -0.001125804 -0.000275945 16 8 0.001705164 0.000216048 -0.001387590 17 16 0.002517623 0.000305551 -0.001956241 18 1 -0.000068547 0.000042734 0.000078156 19 1 -0.000135659 0.000004448 0.000149055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517623 RMS 0.000646481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005247559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 3.50117 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758648 -1.154538 -0.469216 2 6 0 -1.623239 -1.556043 0.136000 3 6 0 -0.671137 -0.599252 0.722932 4 6 0 -0.998056 0.842960 0.597278 5 6 0 -2.243808 1.196485 -0.100334 6 6 0 -3.076607 0.261273 -0.597647 7 1 0 0.709542 -2.091357 1.392753 8 1 0 -3.472013 -1.866245 -0.883704 9 1 0 -1.373198 -2.612193 0.233639 10 6 0 0.452635 -1.044031 1.319596 11 6 0 -0.188688 1.815574 1.056738 12 1 0 -2.460537 2.261298 -0.195644 13 1 0 -4.000866 0.523977 -1.108497 14 1 0 0.738725 1.637105 1.582668 15 8 0 3.229479 -0.737406 -0.169373 16 8 0 1.577190 1.189401 -0.699917 17 16 0 2.051570 -0.146623 -0.685625 18 1 0 1.138151 -0.414723 1.869918 19 1 0 -0.393123 2.868820 0.919935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 2.467238 1.471883 0.000000 4 C 2.868291 2.521676 1.484130 0.000000 5 C 2.434840 2.831497 2.525022 1.470898 0.000000 6 C 1.456748 2.439908 2.875886 2.467099 1.347403 7 H 4.046344 2.703305 2.140400 3.486960 4.664922 8 H 1.089595 2.134007 3.468640 3.956459 3.391530 9 H 2.130313 1.089728 2.187288 3.494431 3.921165 10 C 3.677553 2.443831 1.347850 2.487365 3.782449 11 C 4.213643 3.778028 2.485069 1.346164 2.438361 12 H 3.439716 3.922136 3.496925 2.186152 1.090817 13 H 2.183850 3.395345 3.962685 3.468182 2.134458 14 H 4.922917 4.227046 2.779954 2.148969 3.452846 15 O 6.010121 4.930749 4.003760 4.577921 5.805305 16 O 4.934244 4.298716 3.206049 2.904243 3.867761 17 S 4.919443 4.020666 3.098716 3.453308 4.538367 18 H 4.604771 3.454614 2.150151 2.786532 4.232675 19 H 4.869585 4.659094 3.484771 2.138728 2.694937 6 7 8 9 10 6 C 0.000000 7 H 4.881750 0.000000 8 H 2.182775 4.766376 0.000000 9 H 3.442302 2.439800 2.491971 0.000000 10 C 4.223173 1.080854 4.575307 2.640474 0.000000 11 C 3.673270 4.022913 5.301069 4.656788 2.942402 12 H 2.131020 5.614091 4.305011 5.011737 4.659155 13 H 1.088226 5.940048 2.458329 4.305988 5.309233 14 H 4.604720 3.733410 6.007226 4.933217 2.709159 15 O 6.399022 3.259371 6.833340 4.986169 3.165739 16 O 4.746546 3.986910 5.904677 4.901880 3.214229 17 S 5.145125 3.146853 5.788464 4.318926 2.717139 18 H 4.930521 1.795131 5.562640 3.716606 1.081117 19 H 4.037752 5.103213 5.929041 5.610085 4.023113 11 12 13 14 15 11 C 0.000000 12 H 2.632191 0.000000 13 H 4.570466 2.494834 0.000000 14 H 1.080994 3.713124 5.562836 0.000000 15 O 4.439022 6.431889 7.399387 3.861580 0.000000 16 O 2.568317 4.207909 5.632445 2.472580 2.593090 17 S 3.450333 5.137828 6.104138 3.170236 1.415277 18 H 2.719557 4.937428 6.013452 2.109988 2.938789 19 H 1.081590 2.426479 4.756956 1.799283 5.226347 16 17 18 19 16 O 0.000000 17 S 1.417815 0.000000 18 H 3.061048 2.727088 0.000000 19 H 3.053933 4.200863 3.745521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258609 0.6449178 0.5674592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8856189922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967346560020E-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 0.000124264 -0.000118312 -0.000383527 2 6 -0.000037206 0.000043763 0.000019403 3 6 -0.000456271 0.000157074 0.000499754 4 6 -0.000690034 0.000124709 0.000552371 5 6 -0.000645440 -0.000067699 0.000354055 6 6 -0.000190136 -0.000159941 -0.000155774 7 1 -0.000059357 0.000029906 0.000117086 8 1 0.000046903 -0.000010657 -0.000067398 9 1 0.000014765 0.000008973 -0.000005782 10 6 -0.000724676 0.000297880 0.001072402 11 6 -0.001069827 0.000241966 0.000987185 12 1 -0.000078711 -0.000012998 0.000049054 13 1 -0.000005505 -0.000024605 -0.000032129 14 1 -0.000082029 0.000028702 0.000071977 15 8 0.000109926 -0.001055756 -0.000263348 16 8 0.001614084 0.000212957 -0.001237187 17 16 0.002315492 0.000257691 -0.001780035 18 1 -0.000063736 0.000040907 0.000073554 19 1 -0.000122506 0.000005441 0.000128340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315492 RMS 0.000593807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005232875 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 3.77052 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757256 -1.155904 -0.473387 2 6 0 -1.623654 -1.555632 0.136159 3 6 0 -0.675906 -0.597543 0.728444 4 6 0 -1.005488 0.844519 0.603368 5 6 0 -2.250895 1.195853 -0.096415 6 6 0 -3.078842 0.259457 -0.599353 7 1 0 0.702467 -2.087561 1.407124 8 1 0 -3.466726 -1.868485 -0.892955 9 1 0 -1.371253 -2.611320 0.232829 10 6 0 0.444760 -1.040699 1.331165 11 6 0 -0.200454 1.818096 1.067406 12 1 0 -2.470847 2.260220 -0.189148 13 1 0 -4.002108 0.520655 -1.112803 14 1 0 0.728417 1.640438 1.590947 15 8 0 3.230634 -0.746277 -0.171407 16 8 0 1.590569 1.191046 -0.709839 17 16 0 2.060808 -0.145451 -0.692899 18 1 0 1.130450 -0.408975 1.878242 19 1 0 -0.408953 2.871137 0.935874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467424 1.472061 0.000000 4 C 2.868759 2.522130 1.484523 0.000000 5 C 2.435009 2.831641 2.525322 1.471112 0.000000 6 C 1.456891 2.439898 2.876038 2.467313 1.347323 7 H 4.046478 2.703542 2.140251 3.487151 4.665167 8 H 1.089567 2.133979 3.468847 3.956900 3.391590 9 H 2.130254 1.089738 2.187337 3.494840 3.921319 10 C 3.677307 2.443672 1.347424 2.487359 3.782421 11 C 4.213781 3.778196 2.485209 1.345832 2.438437 12 H 3.439873 3.922282 3.497227 2.186223 1.090805 13 H 2.183886 3.395279 3.962850 3.468409 2.134405 14 H 4.922491 4.226525 2.779315 2.148308 3.452702 15 O 6.009476 4.930899 4.011596 4.590821 5.815896 16 O 4.946479 4.311749 3.225618 2.929864 3.890136 17 S 4.927772 4.031279 3.116762 3.473114 4.554742 18 H 4.604597 3.454673 2.149538 2.785459 4.231812 19 H 4.870072 4.659542 3.485116 2.138597 2.695357 6 7 8 9 10 6 C 0.000000 7 H 4.881879 0.000000 8 H 2.182840 4.766605 0.000000 9 H 3.442347 2.440001 2.492027 0.000000 10 C 4.222923 1.080788 4.575113 2.640283 0.000000 11 C 3.673222 4.023038 5.301172 4.656932 2.942547 12 H 2.130958 5.614375 4.305035 5.011894 4.659205 13 H 1.088244 5.940189 2.458242 4.305972 5.308997 14 H 4.604319 3.732618 6.006791 4.932601 2.708587 15 O 6.403446 3.268399 6.828953 4.981883 3.178915 16 O 4.762716 4.002439 5.913585 4.911110 3.234077 17 S 5.156424 3.166541 5.793315 4.326260 2.740422 18 H 4.929849 1.795208 5.562708 3.717018 1.080990 19 H 4.038081 5.103530 5.929469 5.610493 4.023375 11 12 13 14 15 11 C 0.000000 12 H 2.632316 0.000000 13 H 4.570475 2.494792 0.000000 14 H 1.080953 3.713242 5.562558 0.000000 15 O 4.459039 6.445636 7.402966 3.881158 0.000000 16 O 2.599914 4.231945 5.647109 2.497774 2.594791 17 S 3.473830 5.155281 6.113835 3.190708 1.414722 18 H 2.718199 4.936400 6.012796 2.108142 2.953914 19 H 1.081512 2.426994 4.757374 1.799265 5.249605 16 17 18 19 16 O 0.000000 17 S 1.416910 0.000000 18 H 3.077326 2.746958 0.000000 19 H 3.086935 4.225213 3.743922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145868 0.6414025 0.5654626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5095646316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995607223575E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120757 -0.000111276 -0.000352225 2 6 -0.000027737 0.000045002 0.000017195 3 6 -0.000425111 0.000152579 0.000459205 4 6 -0.000650991 0.000117228 0.000512756 5 6 -0.000614694 -0.000068857 0.000334946 6 6 -0.000183621 -0.000153370 -0.000133112 7 1 -0.000050944 0.000029009 0.000101447 8 1 0.000045317 -0.000009411 -0.000061650 9 1 0.000014983 0.000009175 -0.000005404 10 6 -0.000648214 0.000292215 0.000949077 11 6 -0.000989408 0.000226707 0.000884546 12 1 -0.000075185 -0.000013565 0.000046762 13 1 -0.000006107 -0.000023615 -0.000027973 14 1 -0.000077560 0.000027503 0.000068658 15 8 0.000081617 -0.000987509 -0.000250055 16 8 0.001529497 0.000208345 -0.001104337 17 16 0.002128154 0.000214898 -0.001620182 18 1 -0.000059232 0.000038847 0.000068972 19 1 -0.000111521 0.000006097 0.000111376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128154 RMS 0.000545808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005309699 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 4.03988 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755809 -1.157297 -0.477534 2 6 0 -1.623976 -1.555174 0.136302 3 6 0 -0.680726 -0.595728 0.733933 4 6 0 -1.013110 0.846095 0.609495 5 6 0 -2.258194 1.195165 -0.092394 6 6 0 -3.081206 0.257549 -0.600943 7 1 0 0.695846 -2.083530 1.420687 8 1 0 -3.461279 -1.870795 -0.902188 9 1 0 -1.369106 -2.610369 0.231972 10 6 0 0.437106 -1.037163 1.342316 11 6 0 -0.212292 1.820694 1.077835 12 1 0 -2.481520 2.259046 -0.182464 13 1 0 -4.003538 0.517184 -1.116894 14 1 0 0.717737 1.643975 1.599568 15 8 0 3.231653 -0.755319 -0.173486 16 8 0 1.604349 1.192815 -0.719482 17 16 0 2.070025 -0.144370 -0.700112 18 1 0 1.122620 -0.403125 1.886712 19 1 0 -0.424668 2.873465 0.951021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347646 0.000000 3 C 2.467587 1.472215 0.000000 4 C 2.869183 2.522531 1.484863 0.000000 5 C 2.435165 2.831765 2.525573 1.471303 0.000000 6 C 1.457018 2.439880 2.876157 2.467502 1.347255 7 H 4.046613 2.703771 2.140125 3.487301 4.665362 8 H 1.089540 2.133955 3.469029 3.957298 3.391650 9 H 2.130203 1.089747 2.187375 3.495197 3.921451 10 C 3.677090 2.443535 1.347049 2.487331 3.782369 11 C 4.213915 3.778335 2.485316 1.345546 2.438532 12 H 3.440014 3.922405 3.497482 2.186288 1.090794 13 H 2.183917 3.395215 3.962981 3.468611 2.134359 14 H 4.922093 4.226029 2.778721 2.147717 3.452583 15 O 6.008638 4.930808 4.019401 4.603868 5.826610 16 O 4.959087 4.325031 3.245439 2.955924 3.913117 17 S 4.936014 4.041732 3.134779 3.493109 4.571340 18 H 4.604416 3.454698 2.148965 2.784453 4.230992 19 H 4.870526 4.659930 3.485397 2.138488 2.695779 6 7 8 9 10 6 C 0.000000 7 H 4.881983 0.000000 8 H 2.182900 4.766833 0.000000 9 H 3.442381 2.440211 2.492083 0.000000 10 C 4.222683 1.080728 4.574947 2.640122 0.000000 11 C 3.673198 4.023087 5.301273 4.657040 2.942620 12 H 2.130901 5.614599 4.305057 5.012028 4.659219 13 H 1.088262 5.940307 2.458167 4.305957 5.308769 14 H 4.603954 3.731859 6.006377 4.932005 2.708031 15 O 6.407871 3.276560 6.824268 4.977207 3.191644 16 O 4.779457 4.017479 5.922810 4.920459 3.253655 17 S 5.167838 3.185357 5.797991 4.333307 2.763154 18 H 4.929206 1.795293 5.562746 3.717363 1.080879 19 H 4.038416 5.103718 5.929873 5.610831 4.023528 11 12 13 14 15 11 C 0.000000 12 H 2.632471 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.080921 3.713381 5.562308 0.000000 15 O 4.479108 6.459630 7.406570 3.901296 0.000000 16 O 2.631494 4.256708 5.662404 2.523414 2.596432 17 S 3.497362 5.173096 6.123686 3.211758 1.414204 18 H 2.716918 4.935430 6.012164 2.106419 2.969256 19 H 1.081440 2.427538 4.757799 1.799263 5.272691 16 17 18 19 16 O 0.000000 17 S 1.416084 0.000000 18 H 3.093757 2.766982 0.000000 19 H 3.119627 4.249360 3.742413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035851 0.6379014 0.5634395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1367300296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102160000830E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114971 -0.000104429 -0.000320089 2 6 -0.000018379 0.000045665 0.000013471 3 6 -0.000393767 0.000147435 0.000419104 4 6 -0.000611889 0.000110520 0.000473852 5 6 -0.000582415 -0.000069186 0.000313300 6 6 -0.000177691 -0.000146928 -0.000111720 7 1 -0.000043802 0.000027960 0.000088085 8 1 0.000043226 -0.000008315 -0.000055793 9 1 0.000015209 0.000009343 -0.000005360 10 6 -0.000580912 0.000283828 0.000841510 11 6 -0.000918581 0.000213083 0.000797102 12 1 -0.000071324 -0.000013935 0.000043880 13 1 -0.000006707 -0.000022645 -0.000024093 14 1 -0.000073525 0.000026402 0.000065367 15 8 0.000055820 -0.000922280 -0.000236520 16 8 0.001450466 0.000202510 -0.000987764 17 16 0.001956635 0.000177842 -0.001476364 18 1 -0.000055094 0.000036697 0.000064525 19 1 -0.000102241 0.000006432 0.000097506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956635 RMS 0.000502351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005450261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 4.30923 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754333 -1.158715 -0.481611 2 6 0 -1.624194 -1.554669 0.136409 3 6 0 -0.685564 -0.593817 0.739361 4 6 0 -1.020888 0.847690 0.615626 5 6 0 -2.265666 1.194422 -0.088318 6 6 0 -3.083701 0.255553 -0.602399 7 1 0 0.689651 -2.079295 1.433497 8 1 0 -3.455735 -1.873170 -0.911300 9 1 0 -1.366742 -2.609342 0.231027 10 6 0 0.429662 -1.033448 1.353072 11 6 0 -0.224226 1.823368 1.088073 12 1 0 -2.492481 2.257777 -0.175696 13 1 0 -4.005167 0.513570 -1.120739 14 1 0 0.706691 1.647711 1.608527 15 8 0 3.232525 -0.764511 -0.175599 16 8 0 1.618526 1.194704 -0.728859 17 16 0 2.079209 -0.143375 -0.707264 18 1 0 1.114679 -0.397188 1.895309 19 1 0 -0.440341 2.875814 0.965514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467729 1.472350 0.000000 4 C 2.869568 2.522886 1.485158 0.000000 5 C 2.435309 2.831870 2.525782 1.471473 0.000000 6 C 1.457129 2.439856 2.876248 2.467672 1.347195 7 H 4.046744 2.703988 2.140021 3.487420 4.665517 8 H 1.089514 2.133934 3.469188 3.957658 3.391708 9 H 2.130160 1.089757 2.187406 3.495511 3.921565 10 C 3.676899 2.443413 1.346717 2.487288 3.782302 11 C 4.214045 3.778453 2.485401 1.345298 2.438637 12 H 3.440141 3.922509 3.497694 2.186349 1.090781 13 H 2.183943 3.395153 3.963084 3.468792 2.134318 14 H 4.921727 4.225564 2.778178 2.147188 3.452487 15 O 6.007621 4.930458 4.027121 4.617006 5.837392 16 O 4.972083 4.338545 3.265472 2.982376 3.936654 17 S 4.944185 4.052003 3.152711 3.513239 4.588108 18 H 4.604230 3.454695 2.148431 2.783515 4.230217 19 H 4.870950 4.660268 3.485630 2.138397 2.696192 6 7 8 9 10 6 C 0.000000 7 H 4.882066 0.000000 8 H 2.182954 4.767052 0.000000 9 H 3.442407 2.440417 2.492138 0.000000 10 C 4.222453 1.080675 4.574803 2.639980 0.000000 11 C 3.673192 4.023092 5.301371 4.657122 2.942651 12 H 2.130850 5.614772 4.305078 5.012142 4.659208 13 H 1.088278 5.940403 2.458103 4.305942 5.308551 14 H 4.603626 3.731152 6.005990 4.931443 2.707511 15 O 6.412284 3.283908 6.819325 4.972122 3.203935 16 O 4.796763 4.032079 5.932390 4.929906 3.272995 17 S 5.179361 3.203360 5.802535 4.340041 2.785358 18 H 4.928591 1.795383 5.562756 3.717648 1.080785 19 H 4.038746 5.103822 5.930250 5.611116 4.023610 11 12 13 14 15 11 C 0.000000 12 H 2.632642 0.000000 13 H 4.570551 2.494711 0.000000 14 H 1.080895 3.713534 5.562083 0.000000 15 O 4.499234 6.473787 7.410193 3.921957 0.000000 16 O 2.663118 4.282113 5.678330 2.549516 2.598001 17 S 3.520955 5.191189 6.133691 3.233370 1.413724 18 H 2.715726 4.934522 6.011560 2.104830 2.984770 19 H 1.081373 2.428087 4.758216 1.799274 5.295663 16 17 18 19 16 O 0.000000 17 S 1.415327 0.000000 18 H 3.110344 2.787135 0.000000 19 H 3.152136 4.273385 3.741009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928496 0.6344185 0.5613925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7672168817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104554915612E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107714 -0.000097887 -0.000288448 2 6 -0.000009577 0.000045824 0.000009147 3 6 -0.000363217 0.000141837 0.000380747 4 6 -0.000573566 0.000104414 0.000436556 5 6 -0.000549428 -0.000068805 0.000290350 6 6 -0.000172064 -0.000140690 -0.000092170 7 1 -0.000037755 0.000026855 0.000076722 8 1 0.000040804 -0.000007374 -0.000050067 9 1 0.000015396 0.000009479 -0.000005501 10 6 -0.000521918 0.000273789 0.000748103 11 6 -0.000855687 0.000200298 0.000722560 12 1 -0.000067274 -0.000014105 0.000040649 13 1 -0.000007262 -0.000021703 -0.000020555 14 1 -0.000069862 0.000025303 0.000062198 15 8 0.000032244 -0.000860630 -0.000223095 16 8 0.001376174 0.000195732 -0.000885811 17 16 0.001800899 0.000146635 -0.001347786 18 1 -0.000051336 0.000034533 0.000060275 19 1 -0.000094285 0.000006494 0.000086125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800899 RMS 0.000463153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 4.57859 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752848 -1.160158 -0.485581 2 6 0 -1.624305 -1.554120 0.136466 3 6 0 -0.690395 -0.591818 0.744697 4 6 0 -1.028791 0.849300 0.621731 5 6 0 -2.273276 1.193628 -0.084232 6 6 0 -3.086324 0.253474 -0.603711 7 1 0 0.683851 -2.074880 1.445616 8 1 0 -3.450145 -1.875603 -0.920210 9 1 0 -1.364156 -2.608240 0.229970 10 6 0 0.422419 -1.029577 1.363457 11 6 0 -0.236269 1.826113 1.098163 12 1 0 -2.503659 2.256420 -0.168935 13 1 0 -4.006996 0.509822 -1.124320 14 1 0 0.695288 1.651629 1.617825 15 8 0 3.233236 -0.773832 -0.177733 16 8 0 1.633087 1.196704 -0.737986 17 16 0 2.088353 -0.142461 -0.714357 18 1 0 1.106644 -0.391178 1.904015 19 1 0 -0.456024 2.878185 0.979471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347501 0.000000 3 C 2.467855 1.472467 0.000000 4 C 2.869919 2.523202 1.485414 0.000000 5 C 2.435442 2.831959 2.525956 1.471628 0.000000 6 C 1.457229 2.439827 2.876317 2.467825 1.347144 7 H 4.046868 2.704191 2.139933 3.487515 4.665639 8 H 1.089489 2.133918 3.469328 3.957983 3.391764 9 H 2.130123 1.089766 2.187432 3.495788 3.921662 10 C 3.676726 2.443304 1.346422 2.487237 3.782224 11 C 4.214170 3.778556 2.485470 1.345081 2.438748 12 H 3.440256 3.922595 3.497872 2.186407 1.090769 13 H 2.183965 3.395092 3.963164 3.468954 2.134282 14 H 4.921393 4.225135 2.777683 2.146715 3.452410 15 O 6.006432 4.929836 4.034711 4.630182 5.848190 16 O 4.985472 4.352276 3.285685 3.009172 3.960691 17 S 4.952300 4.062083 3.170521 3.533456 4.604998 18 H 4.604039 3.454670 2.147935 2.782646 4.229491 19 H 4.871344 4.660565 3.485824 2.138320 2.696590 6 7 8 9 10 6 C 0.000000 7 H 4.882130 0.000000 8 H 2.183004 4.767259 0.000000 9 H 3.442426 2.440615 2.492192 0.000000 10 C 4.222233 1.080628 4.574674 2.639853 0.000000 11 C 3.673198 4.023070 5.301465 4.657186 2.942654 12 H 2.130803 5.614905 4.305097 5.012237 4.659178 13 H 1.088294 5.940479 2.458047 4.305928 5.308342 14 H 4.603331 3.730504 6.005631 4.930917 2.707032 15 O 6.416671 3.290495 6.814158 4.966618 3.215800 16 O 4.814619 4.046286 5.942350 4.939434 3.292128 17 S 5.190982 3.220614 5.806989 4.346452 2.807067 18 H 4.928006 1.795477 5.562741 3.717882 1.080703 19 H 4.039066 5.103867 5.930602 5.611356 4.023644 11 12 13 14 15 11 C 0.000000 12 H 2.632824 0.000000 13 H 4.570605 2.494672 0.000000 14 H 1.080876 3.713698 5.561884 0.000000 15 O 4.519413 6.488026 7.413822 3.943104 0.000000 16 O 2.694827 4.308072 5.694874 2.576095 2.599495 17 S 3.544628 5.209482 6.143844 3.255528 1.413277 18 H 2.714625 4.933678 6.010983 2.103373 3.000416 19 H 1.081312 2.428629 4.758622 1.799293 5.318552 16 17 18 19 16 O 0.000000 17 S 1.414634 0.000000 18 H 3.127088 2.807398 0.000000 19 H 3.184560 4.297350 3.739712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823721 0.6309572 0.5593247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4011419539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106765861086E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099698 -0.000091684 -0.000258278 2 6 -0.000001663 0.000045552 0.000004971 3 6 -0.000334201 0.000135887 0.000345049 4 6 -0.000536601 0.000098735 0.000401570 5 6 -0.000516407 -0.000067842 0.000267100 6 6 -0.000166437 -0.000134695 -0.000074880 7 1 -0.000032653 0.000025736 0.000067092 8 1 0.000038210 -0.000006573 -0.000044655 9 1 0.000015490 0.000009590 -0.000005695 10 6 -0.000470310 0.000262738 0.000667205 11 6 -0.000799249 0.000187934 0.000658653 12 1 -0.000063154 -0.000014088 0.000037270 13 1 -0.000007715 -0.000020784 -0.000017419 14 1 -0.000066509 0.000024160 0.000059166 15 8 0.000010626 -0.000802685 -0.000210074 16 8 0.001305974 0.000188260 -0.000796658 17 16 0.001660182 0.000121019 -0.001233375 18 1 -0.000047937 0.000032402 0.000056255 19 1 -0.000087344 0.000006337 0.000076707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660182 RMS 0.000427847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005849583 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 4.84795 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751371 -1.161622 -0.489417 2 6 0 -1.624309 -1.553531 0.136468 3 6 0 -0.695201 -0.589741 0.749925 4 6 0 -1.036794 0.850923 0.627793 5 6 0 -2.280988 1.192786 -0.080170 6 6 0 -3.089068 0.251319 -0.604880 7 1 0 0.678413 -2.070310 1.457104 8 1 0 -3.444551 -1.878088 -0.928861 9 1 0 -1.361352 -2.607068 0.228790 10 6 0 0.415362 -1.025570 1.373499 11 6 0 -0.248425 1.828918 1.108141 12 1 0 -2.514990 2.254980 -0.162255 13 1 0 -4.009018 0.505947 -1.127637 14 1 0 0.683542 1.655707 1.627461 15 8 0 3.233776 -0.783267 -0.179882 16 8 0 1.648012 1.198809 -0.746877 17 16 0 2.097456 -0.141616 -0.721398 18 1 0 1.098524 -0.385106 1.912817 19 1 0 -0.471746 2.880574 0.992989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870239 2.523484 1.485637 0.000000 5 C 2.435566 2.832034 2.526100 1.471768 0.000000 6 C 1.457317 2.439795 2.876366 2.467962 1.347099 7 H 4.046983 2.704379 2.139860 3.487592 4.665733 8 H 1.089465 2.133904 3.469451 3.958279 3.391818 9 H 2.130091 1.089775 2.187452 3.496033 3.921744 10 C 3.676570 2.443204 1.346159 2.487180 3.782138 11 C 4.214292 3.778646 2.485526 1.344891 2.438864 12 H 3.440360 3.922665 3.498020 2.186461 1.090757 13 H 2.183984 3.395033 3.963225 3.469100 2.134250 14 H 4.921091 4.224742 2.777236 2.146292 3.452353 15 O 6.005077 4.928932 4.042135 4.643348 5.858954 16 O 4.999249 4.366207 3.306052 3.036268 3.985169 17 S 4.960377 4.071973 3.188188 3.553726 4.621966 18 H 4.603846 3.454628 2.147474 2.781841 4.228811 19 H 4.871711 4.660828 3.485987 2.138254 2.696972 6 7 8 9 10 6 C 0.000000 7 H 4.882177 0.000000 8 H 2.183050 4.767453 0.000000 9 H 3.442439 2.440801 2.492245 0.000000 10 C 4.222021 1.080586 4.574558 2.639737 0.000000 11 C 3.673215 4.023031 5.301556 4.657235 2.942640 12 H 2.130760 5.615004 4.305116 5.012315 4.659132 13 H 1.088309 5.940538 2.457999 4.305913 5.308142 14 H 4.603069 3.729912 6.005301 4.930428 2.706596 15 O 6.421009 3.296374 6.808793 4.960692 3.227252 16 O 4.832994 4.060148 5.952698 4.949031 3.311086 17 S 5.202692 3.237192 5.811387 4.352546 2.828322 18 H 4.927450 1.795573 5.562703 3.718072 1.080634 19 H 4.039374 5.103873 5.930932 5.611561 4.023644 11 12 13 14 15 11 C 0.000000 12 H 2.633012 0.000000 13 H 4.570669 2.494634 0.000000 14 H 1.080860 3.713869 5.561711 0.000000 15 O 4.539629 6.502274 7.417437 3.964690 0.000000 16 O 2.726647 4.334497 5.712007 2.603159 2.600915 17 S 3.568385 5.227903 6.154136 3.278210 1.412862 18 H 2.713610 4.932896 6.010434 2.102035 3.016160 19 H 1.081255 2.429157 4.759013 1.799318 5.341372 16 17 18 19 16 O 0.000000 17 S 1.413998 0.000000 18 H 3.143994 2.827763 0.000000 19 H 3.216962 4.321291 3.738515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721413 0.6275205 0.5572396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0386257845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108811056474E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091521 -0.000085855 -0.000230238 2 6 0.000005063 0.000044901 0.000001490 3 6 -0.000307185 0.000129668 0.000312591 4 6 -0.000501341 0.000093347 0.000369254 5 6 -0.000483900 -0.000066446 0.000244337 6 6 -0.000160508 -0.000128880 -0.000060106 7 1 -0.000028359 0.000024621 0.000058941 8 1 0.000035579 -0.000005890 -0.000039662 9 1 0.000015456 0.000009665 -0.000005841 10 6 -0.000425197 0.000251048 0.000597271 11 6 -0.000748001 0.000175795 0.000603346 12 1 -0.000059062 -0.000013913 0.000033897 13 1 -0.000008021 -0.000019884 -0.000014715 14 1 -0.000063397 0.000022959 0.000056234 15 8 -0.000009254 -0.000748307 -0.000197681 16 8 0.001239321 0.000180333 -0.000718474 17 16 0.001533333 0.000100503 -0.001131931 18 1 -0.000044866 0.000030317 0.000052474 19 1 -0.000081185 0.000006019 0.000068814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533333 RMS 0.000396032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096958 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 5.11730 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749912 -1.163107 -0.493103 2 6 0 -1.624211 -1.552905 0.136420 3 6 0 -0.699971 -0.587599 0.755041 4 6 0 -1.044873 0.852554 0.633798 5 6 0 -2.288769 1.191898 -0.076162 6 6 0 -3.091921 0.249093 -0.605912 7 1 0 0.673303 -2.065606 1.468028 8 1 0 -3.438983 -1.880620 -0.937219 9 1 0 -1.358345 -2.605830 0.227495 10 6 0 0.408477 -1.021449 1.383230 11 6 0 -0.260691 1.831769 1.118031 12 1 0 -2.526415 2.253462 -0.155712 13 1 0 -4.011216 0.501956 -1.130703 14 1 0 0.671473 1.659917 1.637426 15 8 0 3.234130 -0.792797 -0.182036 16 8 0 1.663279 1.201014 -0.755545 17 16 0 2.106514 -0.140829 -0.728397 18 1 0 1.090331 -0.378985 1.921706 19 1 0 -0.487520 2.882973 1.006143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870532 2.523738 1.485832 0.000000 5 C 2.435681 2.832097 2.526219 1.471895 0.000000 6 C 1.457397 2.439760 2.876398 2.468086 1.347059 7 H 4.047090 2.704554 2.139799 3.487653 4.665804 8 H 1.089442 2.133893 3.469558 3.958548 3.391870 9 H 2.130063 1.089784 2.187469 3.496250 3.921815 10 C 3.676427 2.443113 1.345922 2.487120 3.782046 11 C 4.214411 3.778726 2.485572 1.344725 2.438982 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469233 2.134222 14 H 4.920822 4.224382 2.776831 2.145914 3.452312 15 O 6.003554 4.927744 4.049368 4.656462 5.869637 16 O 5.013402 4.380327 3.326554 3.063623 4.010029 17 S 4.968429 4.081688 3.205706 3.574021 4.638975 18 H 4.603652 3.454572 2.147047 2.781095 4.228175 19 H 4.872055 4.661062 3.486123 2.138196 2.697335 6 7 8 9 10 6 C 0.000000 7 H 4.882210 0.000000 8 H 2.183093 4.767634 0.000000 9 H 3.442447 2.440975 2.492297 0.000000 10 C 4.221818 1.080549 4.574452 2.639630 0.000000 11 C 3.673242 4.022981 5.301644 4.657273 2.942613 12 H 2.130721 5.615076 4.305133 5.012381 4.659075 13 H 1.088324 5.940581 2.457957 4.305899 5.307948 14 H 4.602838 3.729372 6.005002 4.929976 2.706198 15 O 6.425273 3.301604 6.803242 4.954356 3.238311 16 O 4.851852 4.073713 5.963435 4.958694 3.329900 17 S 5.214477 3.253174 5.815756 4.358350 2.849173 18 H 4.926922 1.795668 5.562648 3.718226 1.080574 19 H 4.039672 5.103849 5.931240 5.611736 4.023620 11 12 13 14 15 11 C 0.000000 12 H 2.633203 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.080848 3.714045 5.561564 0.000000 15 O 4.559857 6.516462 7.421011 3.986660 0.000000 16 O 2.758586 4.361306 5.729688 2.630700 2.602262 17 S 3.592227 5.246393 6.164548 3.301385 1.412476 18 H 2.712672 4.932170 6.009912 2.100804 3.031971 19 H 1.081203 2.429668 4.759390 1.799347 5.364115 16 17 18 19 16 O 0.000000 17 S 1.413414 0.000000 18 H 3.161067 2.848226 0.000000 19 H 3.249379 4.345229 3.737411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621432 0.6241109 0.5551407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6797779568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110706543959E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083615 -0.000080394 -0.000204693 2 6 0.000010459 0.000043918 -0.000000963 3 6 -0.000282420 0.000123226 0.000283631 4 6 -0.000467974 0.000088129 0.000339756 5 6 -0.000452285 -0.000064753 0.000222580 6 6 -0.000154075 -0.000123193 -0.000047903 7 1 -0.000024753 0.000023512 0.000052045 8 1 0.000033015 -0.000005298 -0.000035146 9 1 0.000015270 0.000009699 -0.000005874 10 6 -0.000385791 0.000238935 0.000536914 11 6 -0.000700883 0.000163822 0.000554860 12 1 -0.000055071 -0.000013616 0.000030645 13 1 -0.000008153 -0.000018995 -0.000012445 14 1 -0.000060459 0.000021704 0.000053357 15 8 -0.000027598 -0.000697218 -0.000186086 16 8 0.001175763 0.000172154 -0.000649495 17 16 0.001419051 0.000084492 -0.001042224 18 1 -0.000042088 0.000028283 0.000048944 19 1 -0.000075621 0.000005592 0.000062096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419051 RMS 0.000367304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006378250 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 5.38666 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748478 -1.164610 -0.496632 2 6 0 -1.624022 -1.552248 0.136335 3 6 0 -0.704702 -0.585401 0.760049 4 6 0 -1.053010 0.854186 0.639743 5 6 0 -2.296592 1.190966 -0.072227 6 6 0 -3.094865 0.246803 -0.606822 7 1 0 0.668486 -2.060791 1.478453 8 1 0 -3.433461 -1.883191 -0.945270 9 1 0 -1.355159 -2.604532 0.226109 10 6 0 0.401745 -1.017235 1.392684 11 6 0 -0.273055 1.834652 1.127852 12 1 0 -2.537886 2.251874 -0.149347 13 1 0 -4.013565 0.497861 -1.133548 14 1 0 0.659107 1.664231 1.647700 15 8 0 3.234287 -0.802406 -0.184193 16 8 0 1.678862 1.203313 -0.763999 17 16 0 2.115531 -0.140084 -0.735366 18 1 0 1.082070 -0.372832 1.930676 19 1 0 -0.503344 2.885370 1.018984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468147 1.472739 0.000000 4 C 2.870801 2.523965 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472011 0.000000 6 C 1.457468 2.439722 2.876418 2.468199 1.347025 7 H 4.047189 2.704716 2.139748 3.487702 4.665856 8 H 1.089420 2.133884 3.469653 3.958793 3.391920 9 H 2.130040 1.089793 2.187482 3.496444 3.921876 10 C 3.676295 2.443028 1.345709 2.487056 3.781949 11 C 4.214527 3.778797 2.485610 1.344579 2.439102 12 H 3.440541 3.922767 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469354 2.134197 14 H 4.920583 4.224055 2.776463 2.145576 3.452287 15 O 6.001857 4.926274 4.056392 4.669484 5.880194 16 O 5.027911 4.394629 3.347178 3.091198 4.035211 17 S 4.976468 4.091250 3.223087 3.594322 4.655994 18 H 4.603459 3.454507 2.146651 2.780405 4.227581 19 H 4.872377 4.661270 3.486237 2.138145 2.697681 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183133 4.767802 0.000000 9 H 3.442451 2.441138 2.492348 0.000000 10 C 4.221623 1.080516 4.574354 2.639531 0.000000 11 C 3.673277 4.022921 5.301731 4.657300 2.942575 12 H 2.130685 5.615125 4.305150 5.012434 4.659009 13 H 1.088339 5.940610 2.457922 4.305884 5.307761 14 H 4.602638 3.728876 6.004732 4.929557 2.705832 15 O 6.429434 3.306246 6.797514 4.947628 3.248998 16 O 4.871148 4.087031 5.974547 4.968428 3.348603 17 S 5.226321 3.268646 5.820120 4.363900 2.869678 18 H 4.926422 1.795762 5.562578 3.718349 1.080524 19 H 4.039958 5.103802 5.931530 5.611886 4.023576 11 12 13 14 15 11 C 0.000000 12 H 2.633395 0.000000 13 H 4.570816 2.494563 0.000000 14 H 1.080839 3.714225 5.561441 0.000000 15 O 4.580064 6.530530 7.424509 4.008950 0.000000 16 O 2.790639 4.388421 5.747865 2.658691 2.603542 17 S 3.616146 5.264900 6.175058 3.325016 1.412118 18 H 2.711803 4.931497 6.009416 2.099666 3.047826 19 H 1.081154 2.430160 4.759753 1.799377 5.386762 16 17 18 19 16 O 0.000000 17 S 1.412875 0.000000 18 H 3.178312 2.868797 0.000000 19 H 3.281824 4.369168 3.736389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523613 0.6207302 0.5530317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3246881480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000485 0.000130 0.000399 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112466290963E-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 0.000076269 -0.000075295 -0.000181767 2 6 0.000014460 0.000042636 -0.000002265 3 6 -0.000259960 0.000116581 0.000258189 4 6 -0.000436548 0.000083007 0.000313013 5 6 -0.000421846 -0.000062885 0.000202155 6 6 -0.000147017 -0.000117567 -0.000038174 7 1 -0.000021742 0.000022411 0.000046225 8 1 0.000030584 -0.000004772 -0.000031114 9 1 0.000014922 0.000009678 -0.000005755 10 6 -0.000351412 0.000226532 0.000484919 11 6 -0.000657039 0.000152026 0.000511699 12 1 -0.000051224 -0.000013232 0.000027584 13 1 -0.000008099 -0.000018109 -0.000010591 14 1 -0.000057632 0.000020406 0.000050484 15 8 -0.000044559 -0.000649106 -0.000175416 16 8 0.001114922 0.000163890 -0.000588115 17 16 0.001316009 0.000072398 -0.000963018 18 1 -0.000039575 0.000026300 0.000045671 19 1 -0.000070513 0.000005101 0.000056277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316009 RMS 0.000341276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703401 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 5.65602 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747072 -1.166130 -0.500005 2 6 0 -1.623756 -1.551565 0.136228 3 6 0 -0.709395 -0.583163 0.764964 4 6 0 -1.061188 0.855812 0.645626 5 6 0 -2.304430 1.189993 -0.068380 6 6 0 -3.097880 0.244455 -0.607629 7 1 0 0.663920 -2.055887 1.488447 8 1 0 -3.427994 -1.885796 -0.953013 9 1 0 -1.351822 -2.603183 0.224663 10 6 0 0.395145 -1.012948 1.401903 11 6 0 -0.285503 1.837550 1.137610 12 1 0 -2.549361 2.250221 -0.143185 13 1 0 -4.016033 0.493674 -1.136208 14 1 0 0.646479 1.668620 1.658253 15 8 0 3.234233 -0.812077 -0.186349 16 8 0 1.694734 1.205703 -0.772242 17 16 0 2.124510 -0.139367 -0.742323 18 1 0 1.073745 -0.366662 1.939729 19 1 0 -0.519205 2.887754 1.031546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871049 2.524169 1.486152 0.000000 5 C 2.435888 2.832194 2.526397 1.472118 0.000000 6 C 1.457532 2.439683 2.876426 2.468302 1.346994 7 H 4.047280 2.704866 2.139705 3.487741 4.665893 8 H 1.089399 2.133876 3.469737 3.959018 3.391968 9 H 2.130020 1.089802 2.187492 3.496616 3.921928 10 C 3.676173 2.442950 1.345517 2.486992 3.781850 11 C 4.214641 3.778861 2.485639 1.344450 2.439223 12 H 3.440619 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469464 2.134175 14 H 4.920373 4.223756 2.776128 2.145273 3.452276 15 O 5.999979 4.924526 4.063201 4.682380 5.890585 16 O 5.042752 4.409107 3.367919 3.118955 4.060663 17 S 4.984503 4.100690 3.240353 3.614617 4.672998 18 H 4.603270 3.454435 2.146284 2.779764 4.227026 19 H 4.872680 4.661456 3.486330 2.138099 2.698010 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183171 4.767957 0.000000 9 H 3.442451 2.441291 2.492399 0.000000 10 C 4.221434 1.080487 4.574263 2.639439 0.000000 11 C 3.673320 4.022853 5.301816 4.657319 2.942528 12 H 2.130651 5.615155 4.305165 5.012478 4.658936 13 H 1.088352 5.940626 2.457891 4.305869 5.307581 14 H 4.602465 3.728417 6.004491 4.929167 2.705493 15 O 6.433459 3.310365 6.791606 4.940536 3.259343 16 O 4.890832 4.100154 5.986015 4.978246 3.367232 17 S 5.238207 3.283704 5.824492 4.369249 2.889905 18 H 4.925947 1.795855 5.562497 3.718448 1.080482 19 H 4.040233 5.103737 5.931804 5.612014 4.023515 11 12 13 14 15 11 C 0.000000 12 H 2.633588 0.000000 13 H 4.570898 2.494530 0.000000 14 H 1.080831 3.714408 5.561342 0.000000 15 O 4.600210 6.544425 7.427892 4.031487 0.000000 16 O 2.822783 4.415776 5.766482 2.687088 2.604758 17 S 3.640125 5.283386 6.185641 3.349054 1.411783 18 H 2.710996 4.930873 6.008944 2.098609 3.063709 19 H 1.081108 2.430632 4.760103 1.799408 5.409281 16 17 18 19 16 O 0.000000 17 S 1.412379 0.000000 18 H 3.195739 2.889494 0.000000 19 H 3.314284 4.393097 3.735440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427767 0.6173800 0.5509161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9734170410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114102370793E-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 0.000069634 -0.000070544 -0.000161418 2 6 0.000017121 0.000041085 -0.000002428 3 6 -0.000239777 0.000109764 0.000236110 4 6 -0.000407023 0.000077898 0.000288825 5 6 -0.000392727 -0.000060939 0.000183206 6 6 -0.000139338 -0.000111953 -0.000030700 7 1 -0.000019244 0.000021306 0.000041325 8 1 0.000028332 -0.000004291 -0.000027548 9 1 0.000014426 0.000009595 -0.000005485 10 6 -0.000321481 0.000213921 0.000440237 11 6 -0.000615772 0.000140467 0.000472652 12 1 -0.000047551 -0.000012793 0.000024755 13 1 -0.000007871 -0.000017221 -0.000009107 14 1 -0.000054868 0.000019087 0.000047584 15 8 -0.000060287 -0.000603654 -0.000165774 16 8 0.001056490 0.000155724 -0.000532920 17 16 0.001222989 0.000063596 -0.000893113 18 1 -0.000037296 0.000024373 0.000042658 19 1 -0.000065758 0.000004578 0.000051142 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222989 RMS 0.000317601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083423 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 5.92539 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745692 -1.167665 -0.503227 2 6 0 -1.623429 -1.550863 0.136121 3 6 0 -0.714055 -0.580896 0.769805 4 6 0 -1.069396 0.857424 0.651450 5 6 0 -2.312263 1.188980 -0.064630 6 6 0 -3.100944 0.242056 -0.608357 7 1 0 0.659563 -2.050920 1.498085 8 1 0 -3.422585 -1.888427 -0.960461 9 1 0 -1.348371 -2.601790 0.223195 10 6 0 0.388652 -1.008611 1.410930 11 6 0 -0.298012 1.840448 1.147304 12 1 0 -2.560806 2.248507 -0.137239 13 1 0 -4.018585 0.489409 -1.138726 14 1 0 0.633627 1.673057 1.669042 15 8 0 3.233956 -0.821797 -0.188507 16 8 0 1.710869 1.208180 -0.780273 17 16 0 2.133457 -0.138660 -0.749288 18 1 0 1.065353 -0.360494 1.948874 19 1 0 -0.535082 2.890113 1.043845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871278 2.524354 1.486284 0.000000 5 C 2.435981 2.832231 2.526462 1.472216 0.000000 6 C 1.457590 2.439642 2.876425 2.468397 1.346968 7 H 4.047363 2.705005 2.139670 3.487771 4.665916 8 H 1.089378 2.133871 3.469812 3.959224 3.392015 9 H 2.130003 1.089811 2.187499 3.496769 3.921973 10 C 3.676059 2.442877 1.345342 2.486925 3.781749 11 C 4.214753 3.778917 2.485660 1.344337 2.439344 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394807 3.963327 3.469566 2.134155 14 H 4.920188 4.223483 2.775820 2.145003 3.452277 15 O 5.997905 4.922511 4.069790 4.695119 5.900772 16 O 5.057899 4.423759 3.388775 3.146861 4.086332 17 S 4.992544 4.110044 3.257536 3.634902 4.689969 18 H 4.603085 3.454360 2.145944 2.779169 4.226506 19 H 4.872965 4.661623 3.486407 2.138057 2.698322 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183206 4.768101 0.000000 9 H 3.442449 2.441434 2.492448 0.000000 10 C 4.221252 1.080461 4.574178 2.639353 0.000000 11 C 3.673368 4.022778 5.301900 4.657329 2.942473 12 H 2.130621 5.615169 4.305180 5.012514 4.658857 13 H 1.088366 5.940632 2.457864 4.305855 5.307405 14 H 4.602318 3.727989 6.004275 4.928804 2.705176 15 O 6.437314 3.314036 6.785511 4.933112 3.269381 16 O 4.910855 4.113137 5.997816 4.988163 3.385822 17 S 5.250120 3.298452 5.828884 4.374455 2.909931 18 H 4.925498 1.795945 5.562410 3.718527 1.080446 19 H 4.040498 5.103657 5.932062 5.612121 4.023442 11 12 13 14 15 11 C 0.000000 12 H 2.633781 0.000000 13 H 4.570985 2.494498 0.000000 14 H 1.080825 3.714592 5.561265 0.000000 15 O 4.620253 6.558098 7.431119 4.054194 0.000000 16 O 2.854981 4.443307 5.785479 2.715825 2.605914 17 S 3.664146 5.301818 6.196269 3.373444 1.411471 18 H 2.710244 4.930292 6.008497 2.097623 3.079616 19 H 1.081065 2.431085 4.760440 1.799438 5.431630 16 17 18 19 16 O 0.000000 17 S 1.411920 0.000000 18 H 3.213358 2.910349 0.000000 19 H 3.346729 4.417000 3.734557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333694 0.6140613 0.5487972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6259925886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115625198600E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-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 0.000063750 -0.000066110 -0.000143497 2 6 0.000018564 0.000039287 -0.000001566 3 6 -0.000221725 0.000102791 0.000217104 4 6 -0.000379301 0.000072773 0.000266917 5 6 -0.000365010 -0.000058981 0.000165753 6 6 -0.000131120 -0.000106352 -0.000025162 7 1 -0.000017194 0.000020192 0.000037221 8 1 0.000026275 -0.000003840 -0.000024413 9 1 0.000013799 0.000009443 -0.000005071 10 6 -0.000295519 0.000201171 0.000401972 11 6 -0.000576557 0.000129214 0.000436754 12 1 -0.000044062 -0.000012326 0.000022166 13 1 -0.000007487 -0.000016332 -0.000007945 14 1 -0.000052130 0.000017765 0.000044643 15 8 -0.000074878 -0.000560621 -0.000157219 16 8 0.001000246 0.000147760 -0.000482724 17 16 0.001138861 0.000057612 -0.000831376 18 1 -0.000035237 0.000022503 0.000039918 19 1 -0.000061273 0.000004052 0.000046526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138861 RMS 0.000295973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537222 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 6.19475 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744337 -1.169214 -0.506308 2 6 0 -1.623058 -1.550149 0.136036 3 6 0 -0.718694 -0.578615 0.774597 4 6 0 -1.077619 0.859013 0.657220 5 6 0 -2.320071 1.187928 -0.060981 6 6 0 -3.104035 0.239611 -0.609028 7 1 0 0.655365 -2.045912 1.507443 8 1 0 -3.417233 -1.891078 -0.967636 9 1 0 -1.344839 -2.600365 0.221747 10 6 0 0.382237 -1.004245 1.419816 11 6 0 -0.310557 1.843332 1.156922 12 1 0 -2.572192 2.246736 -0.131518 13 1 0 -4.021185 0.485077 -1.141147 14 1 0 0.620598 1.677515 1.680013 15 8 0 3.233443 -0.831551 -0.190669 16 8 0 1.727242 1.210746 -0.788084 17 16 0 2.142380 -0.137946 -0.756281 18 1 0 1.056886 -0.354346 1.958127 19 1 0 -0.550942 2.892436 1.055879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871489 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.047440 2.705135 2.139640 3.487794 4.665929 8 H 1.089358 2.133867 3.469878 3.959414 3.392060 9 H 2.129989 1.089820 2.187504 3.496905 3.922012 10 C 3.675953 2.442808 1.345183 2.486858 3.781647 11 C 4.214861 3.778966 2.485674 1.344236 2.439465 12 H 3.440758 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394754 3.963328 3.469659 2.134138 14 H 4.920026 4.223230 2.775537 2.144759 3.452288 15 O 5.995622 4.920236 4.076162 4.707672 5.910721 16 O 5.073325 4.438587 3.409749 3.174880 4.112170 17 S 5.000600 4.119353 3.274678 3.655175 4.706893 18 H 4.602906 3.454281 2.145628 2.778617 4.226020 19 H 4.873234 4.661771 3.486468 2.138019 2.698618 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768234 0.000000 9 H 3.442445 2.441567 2.492496 0.000000 10 C 4.221076 1.080438 4.574098 2.639273 0.000000 11 C 3.673421 4.022697 5.301982 4.657332 2.942409 12 H 2.130593 5.615171 4.305194 5.012543 4.658773 13 H 1.088379 5.940628 2.457840 4.305840 5.307235 14 H 4.602192 3.727586 6.004081 4.928463 2.704876 15 O 6.440965 3.317339 6.779215 4.925389 3.279155 16 O 4.931167 4.126038 6.009924 4.998201 3.404416 17 S 5.262043 3.313004 5.833304 4.379583 2.929842 18 H 4.925072 1.796031 5.562318 3.718588 1.080416 19 H 4.040752 5.103564 5.932306 5.612211 4.023357 11 12 13 14 15 11 C 0.000000 12 H 2.633971 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.080819 3.714777 5.561205 0.000000 15 O 4.640144 6.571510 7.434147 4.076986 0.000000 16 O 2.887185 4.470960 5.804797 2.744820 2.607014 17 S 3.688184 5.320171 6.206916 3.398124 1.411178 18 H 2.709542 4.929751 6.008072 2.096701 3.095553 19 H 1.081024 2.431520 4.760765 1.799468 5.453763 16 17 18 19 16 O 0.000000 17 S 1.411496 0.000000 18 H 3.231187 2.931406 0.000000 19 H 3.379113 4.440846 3.733733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241182 0.6107748 0.5466779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2824086426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117043799539E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058582 -0.000061988 -0.000127764 2 6 0.000018956 0.000037274 0.000000131 3 6 -0.000205637 0.000095675 0.000200864 4 6 -0.000353263 0.000067600 0.000246943 5 6 -0.000338723 -0.000057068 0.000149760 6 6 -0.000122497 -0.000100761 -0.000021229 7 1 -0.000015542 0.000019068 0.000033807 8 1 0.000024415 -0.000003407 -0.000021664 9 1 0.000013068 0.000009223 -0.000004547 10 6 -0.000273121 0.000188342 0.000369360 11 6 -0.000538999 0.000118348 0.000403264 12 1 -0.000040763 -0.000011844 0.000019815 13 1 -0.000006980 -0.000015444 -0.000007047 14 1 -0.000049389 0.000016455 0.000041663 15 8 -0.000088461 -0.000519790 -0.000149807 16 8 0.000946032 0.000140142 -0.000436567 17 16 0.001062711 0.000053940 -0.000776738 18 1 -0.000033382 0.000020686 0.000037443 19 1 -0.000057006 0.000003548 0.000042313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062711 RMS 0.000276141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069298 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 6.46411 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743001 -1.170776 -0.509258 2 6 0 -1.622661 -1.549432 0.135994 3 6 0 -0.723321 -0.576335 0.779368 4 6 0 -1.085847 0.860571 0.662937 5 6 0 -2.327837 1.186836 -0.057437 6 6 0 -3.107132 0.237126 -0.609665 7 1 0 0.651275 -2.040889 1.516606 8 1 0 -3.411932 -1.893745 -0.974562 9 1 0 -1.341264 -2.598919 0.220360 10 6 0 0.375867 -0.999875 1.428616 11 6 0 -0.323108 1.846187 1.166447 12 1 0 -2.583495 2.244912 -0.126020 13 1 0 -4.023799 0.480692 -1.143511 14 1 0 0.607442 1.681970 1.691106 15 8 0 3.232680 -0.841327 -0.192844 16 8 0 1.743829 1.213402 -0.795660 17 16 0 2.151288 -0.137205 -0.763327 18 1 0 1.048327 -0.348242 1.967517 19 1 0 -0.566749 2.894713 1.067635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871685 2.524669 1.486499 0.000000 5 C 2.436153 2.832287 2.526556 1.472388 0.000000 6 C 1.457690 2.439559 2.876401 2.468561 1.346924 7 H 4.047509 2.705255 2.139615 3.487810 4.665933 8 H 1.089339 2.133864 3.469937 3.959587 3.392102 9 H 2.129977 1.089828 2.187508 3.497025 3.922045 10 C 3.675854 2.442744 1.345037 2.486791 3.781544 11 C 4.214966 3.779008 2.485682 1.344147 2.439584 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184048 3.394702 3.963322 3.469744 2.134123 14 H 4.919881 4.222996 2.775273 2.144541 3.452307 15 O 5.993114 4.917711 4.082323 4.720010 5.920399 16 O 5.089005 4.453592 3.430845 3.202976 4.138132 17 S 5.008681 4.128663 3.291826 3.675436 4.723761 18 H 4.602733 3.454202 2.145336 2.778103 4.225564 19 H 4.873486 4.661902 3.486515 2.137984 2.698900 6 7 8 9 10 6 C 0.000000 7 H 4.882213 0.000000 8 H 2.183269 4.768356 0.000000 9 H 3.442438 2.441692 2.492544 0.000000 10 C 4.220905 1.080418 4.574023 2.639198 0.000000 11 C 3.673478 4.022611 5.302060 4.657327 2.942340 12 H 2.130566 5.615162 4.305208 5.012566 4.658686 13 H 1.088391 5.940615 2.457819 4.305827 5.307068 14 H 4.602084 3.727205 6.003906 4.928140 2.704592 15 O 6.444379 3.320364 6.772705 4.917401 3.288716 16 O 4.951719 4.138920 6.022311 5.008382 3.423057 17 S 5.273966 3.327484 5.837762 4.384700 2.949735 18 H 4.924669 1.796115 5.562223 3.718636 1.080390 19 H 4.040996 5.103462 5.932534 5.612285 4.023263 11 12 13 14 15 11 C 0.000000 12 H 2.634160 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080814 3.714960 5.561161 0.000000 15 O 4.659832 6.584620 7.436934 4.099777 0.000000 16 O 2.919333 4.498684 5.824379 2.773974 2.608060 17 S 3.712210 5.338427 6.217559 3.423025 1.410903 18 H 2.708887 4.929247 6.007669 2.095839 3.111541 19 H 1.080986 2.431937 4.761077 1.799496 5.475625 16 17 18 19 16 O 0.000000 17 S 1.411102 0.000000 18 H 3.249246 2.952722 0.000000 19 H 3.411369 4.464602 3.732963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150022 0.6075207 0.5445610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9426310970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118366086201E-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=5.59D-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 0.000054054 -0.000058162 -0.000113965 2 6 0.000018486 0.000035070 0.000002445 3 6 -0.000191316 0.000088431 0.000187045 4 6 -0.000328786 0.000062389 0.000228602 5 6 -0.000313854 -0.000055227 0.000135129 6 6 -0.000113652 -0.000095218 -0.000018542 7 1 -0.000014237 0.000017929 0.000030993 8 1 0.000022741 -0.000002988 -0.000019257 9 1 0.000012259 0.000008938 -0.000003939 10 6 -0.000253942 0.000175501 0.000341710 11 6 -0.000502835 0.000107947 0.000371649 12 1 -0.000037655 -0.000011363 0.000017691 13 1 -0.000006382 -0.000014559 -0.000006359 14 1 -0.000046632 0.000015173 0.000038658 15 8 -0.000101109 -0.000481007 -0.000143553 16 8 0.000893800 0.000132967 -0.000393721 17 16 0.000993708 0.000052172 -0.000728245 18 1 -0.000031730 0.000018926 0.000035245 19 1 -0.000052917 0.000003081 0.000038412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993708 RMS 0.000257900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008692498 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 6.73348 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741682 -1.172351 -0.512088 2 6 0 -1.622255 -1.548721 0.136017 3 6 0 -0.727952 -0.574071 0.784143 4 6 0 -1.094068 0.862089 0.668604 5 6 0 -2.335545 1.185705 -0.054000 6 6 0 -3.110215 0.234606 -0.610287 7 1 0 0.647232 -2.035879 1.525660 8 1 0 -3.406676 -1.896421 -0.981265 9 1 0 -1.337680 -2.597464 0.219070 10 6 0 0.369504 -0.995524 1.437389 11 6 0 -0.335632 1.849000 1.175851 12 1 0 -2.594693 2.243037 -0.120744 13 1 0 -4.026396 0.476266 -1.145854 14 1 0 0.594213 1.686401 1.702251 15 8 0 3.231655 -0.851116 -0.195040 16 8 0 1.760605 1.216152 -0.802981 17 16 0 2.160192 -0.136418 -0.770449 18 1 0 1.039655 -0.342202 1.977080 19 1 0 -0.582459 2.896934 1.079087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526589 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 4.047572 2.705366 2.139594 3.487820 4.665929 8 H 1.089321 2.133862 3.469990 3.959747 3.392143 9 H 2.129967 1.089836 2.187509 3.497132 3.922074 10 C 3.675759 2.442684 1.344903 2.486724 3.781440 11 C 4.215065 3.779042 2.485683 1.344067 2.439702 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.919751 4.222775 2.775027 2.144343 3.452332 15 O 5.990364 4.914946 4.088281 4.732106 5.929776 16 O 5.104915 4.468779 3.452069 3.231111 4.164175 17 S 5.016800 4.138018 3.309030 3.695686 4.740566 18 H 4.602566 3.454123 2.145064 2.777625 4.225135 19 H 4.873722 4.662017 3.486550 2.137951 2.699167 6 7 8 9 10 6 C 0.000000 7 H 4.882190 0.000000 8 H 2.183297 4.768468 0.000000 9 H 3.442431 2.441809 2.492590 0.000000 10 C 4.220739 1.080400 4.573952 2.639127 0.000000 11 C 3.673536 4.022521 5.302134 4.657314 2.942267 12 H 2.130542 5.615144 4.305220 5.012584 4.658596 13 H 1.088402 5.940594 2.457801 4.305813 5.306906 14 H 4.601991 3.726843 6.003746 4.927832 2.704323 15 O 6.447521 3.323208 6.765962 4.909180 3.298118 16 O 4.972470 4.151852 6.034955 5.018728 3.441792 17 S 5.285878 3.342023 5.842266 4.389876 2.969710 18 H 4.924287 1.796195 5.562127 3.718673 1.080369 19 H 4.041229 5.103353 5.932748 5.612343 4.023163 11 12 13 14 15 11 C 0.000000 12 H 2.634346 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080809 3.715141 5.561129 0.000000 15 O 4.679263 6.597395 7.439442 4.122475 0.000000 16 O 2.951353 4.526429 5.844175 2.803175 2.609056 17 S 3.736189 5.356571 6.228177 3.448073 1.410645 18 H 2.708275 4.928774 6.007286 2.095037 3.127613 19 H 1.080949 2.432337 4.761376 1.799522 5.497157 16 17 18 19 16 O 0.000000 17 S 1.410735 0.000000 18 H 3.267564 2.974368 0.000000 19 H 3.443422 4.488223 3.732245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060006 0.6042991 0.5424486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6066031040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000487 0.000125 0.000394 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119599125772E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-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=5.77D-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 0.000050076 -0.000054630 -0.000101865 2 6 0.000017332 0.000032705 0.000005191 3 6 -0.000178559 0.000081105 0.000175295 4 6 -0.000305772 0.000057133 0.000211636 5 6 -0.000290394 -0.000053479 0.000121773 6 6 -0.000104764 -0.000089762 -0.000016798 7 1 -0.000013244 0.000016773 0.000028705 8 1 0.000021237 -0.000002582 -0.000017140 9 1 0.000011403 0.000008596 -0.000003279 10 6 -0.000237696 0.000162714 0.000318438 11 6 -0.000467893 0.000098077 0.000341529 12 1 -0.000034730 -0.000010887 0.000015778 13 1 -0.000005728 -0.000013686 -0.000005829 14 1 -0.000043851 0.000013938 0.000035650 15 8 -0.000112916 -0.000444175 -0.000138462 16 8 0.000843562 0.000126293 -0.000353670 17 16 0.000931195 0.000051978 -0.000685026 18 1 -0.000030268 0.000017224 0.000033305 19 1 -0.000048989 0.000002666 0.000034769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931195 RMS 0.000241095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009415041 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 7.00284 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740376 -1.173940 -0.514809 2 6 0 -1.621858 -1.548025 0.136123 3 6 0 -0.732602 -0.571838 0.788953 4 6 0 -1.102268 0.863556 0.674218 5 6 0 -2.343183 1.184532 -0.050670 6 6 0 -3.113267 0.232054 -0.610912 7 1 0 0.643175 -2.030909 1.534698 8 1 0 -3.401457 -1.899102 -0.987769 9 1 0 -1.334120 -2.596013 0.217911 10 6 0 0.363109 -0.991217 1.446198 11 6 0 -0.348092 1.851759 1.185100 12 1 0 -2.605767 2.241111 -0.115687 13 1 0 -4.028950 0.471808 -1.148208 14 1 0 0.580968 1.690786 1.713373 15 8 0 3.230353 -0.860906 -0.197271 16 8 0 1.777551 1.219002 -0.810022 17 16 0 2.169105 -0.135564 -0.777672 18 1 0 1.030841 -0.336254 1.986860 19 1 0 -0.598022 2.899091 1.090196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457773 2.439476 2.876357 2.468698 1.346891 7 H 4.047628 2.705469 2.139575 3.487825 4.665917 8 H 1.089302 2.133861 3.470038 3.959893 3.392182 9 H 2.129959 1.089844 2.187509 3.497225 3.922100 10 C 3.675670 2.442626 1.344779 2.486657 3.781337 11 C 4.215159 3.779069 2.485680 1.343997 2.439817 12 H 3.440929 3.922887 3.498543 2.186805 1.090659 13 H 2.184057 3.394602 3.963294 3.469894 2.134098 14 H 4.919632 4.222566 2.774795 2.144164 3.452361 15 O 5.987356 4.911949 4.094045 4.743930 5.938822 16 O 5.121034 4.484151 3.473427 3.259244 4.190257 17 S 5.024971 4.147465 3.326342 3.715927 4.757303 18 H 4.602406 3.454045 2.144810 2.777180 4.224731 19 H 4.873942 4.662117 3.486575 2.137921 2.699421 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183323 4.768570 0.000000 9 H 3.442423 2.441918 2.492636 0.000000 10 C 4.220578 1.080383 4.573883 2.639061 0.000000 11 C 3.673594 4.022429 5.302203 4.657293 2.942192 12 H 2.130520 5.615118 4.305231 5.012598 4.658503 13 H 1.088413 5.940566 2.457784 4.305800 5.306747 14 H 4.601910 3.726501 6.003597 4.927536 2.704069 15 O 6.450363 3.325976 6.758968 4.900754 3.307425 16 O 4.993377 4.164906 6.047834 5.029263 3.460671 17 S 5.297774 3.356762 5.846826 4.395177 2.989876 18 H 4.923924 1.796271 5.562031 3.718700 1.080351 19 H 4.041449 5.103239 5.932946 5.612387 4.023059 11 12 13 14 15 11 C 0.000000 12 H 2.634528 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080804 3.715319 5.561106 0.000000 15 O 4.698380 6.609801 7.441632 4.144989 0.000000 16 O 2.983162 4.554151 5.864138 2.832298 2.610003 17 S 3.760081 5.374590 6.238757 3.473188 1.410402 18 H 2.707707 4.928330 6.006921 2.094295 3.143810 19 H 1.080914 2.432721 4.761662 1.799546 5.518297 16 17 18 19 16 O 0.000000 17 S 1.410394 0.000000 18 H 3.286175 2.996424 0.000000 19 H 3.475180 4.511658 3.731576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970939 0.6011102 0.5403427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2742575777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000487 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120749379103E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046553 -0.000051382 -0.000091224 2 6 0.000015661 0.000030214 0.000008180 3 6 -0.000167184 0.000073718 0.000165329 4 6 -0.000284127 0.000051860 0.000195808 5 6 -0.000268320 -0.000051832 0.000109585 6 6 -0.000096018 -0.000084453 -0.000015711 7 1 -0.000012523 0.000015602 0.000026874 8 1 0.000019886 -0.000002189 -0.000015279 9 1 0.000010524 0.000008207 -0.000002601 10 6 -0.000224114 0.000150064 0.000299001 11 6 -0.000434098 0.000088798 0.000312692 12 1 -0.000031987 -0.000010423 0.000014055 13 1 -0.000005047 -0.000012832 -0.000005413 14 1 -0.000041060 0.000012758 0.000032672 15 8 -0.000123965 -0.000409213 -0.000134517 16 8 0.000795406 0.000120170 -0.000316084 17 16 0.000874615 0.000053038 -0.000646320 18 1 -0.000029002 0.000015581 0.000031621 19 1 -0.000045202 0.000002312 0.000031332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874615 RMS 0.000225611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010249620 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 7.27220 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739081 -1.175543 -0.517430 2 6 0 -1.621485 -1.547355 0.136328 3 6 0 -0.737284 -0.569654 0.793822 4 6 0 -1.110435 0.864963 0.679775 5 6 0 -2.350734 1.183318 -0.047448 6 6 0 -3.116273 0.229475 -0.611552 7 1 0 0.639035 -2.026009 1.543814 8 1 0 -3.396273 -1.901784 -0.994100 9 1 0 -1.330613 -2.594579 0.216909 10 6 0 0.356636 -0.986982 1.455107 11 6 0 -0.360446 1.854452 1.194154 12 1 0 -2.616698 2.239137 -0.110845 13 1 0 -4.031437 0.467330 -1.150595 14 1 0 0.567770 1.695109 1.724393 15 8 0 3.228761 -0.870688 -0.199551 16 8 0 1.794644 1.221961 -0.816756 17 16 0 2.178038 -0.134622 -0.785017 18 1 0 1.021849 -0.330423 1.996910 19 1 0 -0.613381 2.901177 1.100914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525032 1.486733 0.000000 5 C 2.436374 2.832340 2.526632 1.472598 0.000000 6 C 1.457810 2.439435 2.876330 2.468756 1.346877 7 H 4.047677 2.705564 2.139559 3.487826 4.665899 8 H 1.089284 2.133860 3.470080 3.960025 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442572 1.344664 2.486592 3.781234 11 C 4.215246 3.779088 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394554 3.963273 3.469959 2.134088 14 H 4.919520 4.222364 2.774577 2.144001 3.452393 15 O 5.984073 4.908725 4.099625 4.755452 5.947508 16 O 5.137343 4.499713 3.494925 3.287330 4.216336 17 S 5.033209 4.157051 3.343813 3.736154 4.773966 18 H 4.602253 3.453969 2.144575 2.776766 4.224350 19 H 4.874144 4.662203 3.486592 2.137893 2.699661 6 7 8 9 10 6 C 0.000000 7 H 4.882125 0.000000 8 H 2.183348 4.768663 0.000000 9 H 3.442413 2.442020 2.492681 0.000000 10 C 4.220420 1.080368 4.573817 2.638999 0.000000 11 C 3.673651 4.022338 5.302265 4.657264 2.942117 12 H 2.130499 5.615083 4.305242 5.012609 4.658408 13 H 1.088424 5.940529 2.457768 4.305787 5.306590 14 H 4.601836 3.726178 6.003455 4.927249 2.703831 15 O 6.452873 3.328779 6.751706 4.892150 3.316703 16 O 5.014404 4.178161 6.060928 5.040007 3.479749 17 S 5.309651 3.371844 5.851455 4.400669 3.010345 18 H 4.923578 1.796345 5.561934 3.718721 1.080337 19 H 4.041658 5.103123 5.933127 5.612417 4.022955 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080800 3.715494 5.561088 0.000000 15 O 4.717119 6.621803 7.443471 4.167223 0.000000 16 O 3.014667 4.581801 5.884228 2.861211 2.610903 17 S 3.783839 5.392470 6.249286 3.498287 1.410171 18 H 2.707182 4.927909 6.006571 2.093617 3.160188 19 H 1.080881 2.433091 4.761933 1.799568 5.538974 16 17 18 19 16 O 0.000000 17 S 1.410076 0.000000 18 H 3.305121 3.018978 0.000000 19 H 3.506538 4.534846 3.730955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882643 0.5979541 0.5382451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9455285821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121822900228E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043405 -0.000048420 -0.000081845 2 6 0.000013624 0.000027626 0.000011265 3 6 -0.000157014 0.000066317 0.000156893 4 6 -0.000263803 0.000046598 0.000180971 5 6 -0.000247612 -0.000050283 0.000098483 6 6 -0.000087560 -0.000079343 -0.000015072 7 1 -0.000012045 0.000014419 0.000025439 8 1 0.000018671 -0.000001812 -0.000013636 9 1 0.000009641 0.000007779 -0.000001929 10 6 -0.000212957 0.000137641 0.000282906 11 6 -0.000401433 0.000080149 0.000285009 12 1 -0.000029420 -0.000009968 0.000012507 13 1 -0.000004369 -0.000012004 -0.000005075 14 1 -0.000038269 0.000011645 0.000029754 15 8 -0.000134331 -0.000376072 -0.000131689 16 8 0.000749471 0.000114609 -0.000280787 17 16 0.000823485 0.000055093 -0.000611447 18 1 -0.000027924 0.000013997 0.000030170 19 1 -0.000041561 0.000002028 0.000028082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823485 RMS 0.000211365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011205295 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 7.54156 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737797 -1.177162 -0.519958 2 6 0 -1.621152 -1.546721 0.136648 3 6 0 -0.742013 -0.567534 0.798776 4 6 0 -1.118552 0.866301 0.685269 5 6 0 -2.358186 1.182058 -0.044337 6 6 0 -3.119220 0.226871 -0.612219 7 1 0 0.634743 -2.021212 1.553103 8 1 0 -3.391117 -1.904463 -1.000278 9 1 0 -1.327188 -2.593177 0.216089 10 6 0 0.350042 -0.982846 1.464183 11 6 0 -0.372648 1.857068 1.202969 12 1 0 -2.627465 2.237115 -0.106214 13 1 0 -4.033840 0.462841 -1.153030 14 1 0 0.554682 1.699350 1.735230 15 8 0 3.226865 -0.880455 -0.201896 16 8 0 1.811865 1.225036 -0.823150 17 16 0 2.187003 -0.133568 -0.792503 18 1 0 1.012640 -0.324740 2.007287 19 1 0 -0.628476 2.903185 1.111184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436440 2.832351 2.526644 1.472657 0.000000 6 C 1.457843 2.439394 2.876300 2.468809 1.346865 7 H 4.047719 2.705651 2.139543 3.487823 4.665874 8 H 1.089267 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344558 2.486528 3.781130 11 C 4.215325 3.779098 2.485659 1.343878 2.440035 12 H 3.441024 3.922890 3.498570 2.186869 1.090635 13 H 2.184060 3.394506 3.963249 3.470018 2.134078 14 H 4.919412 4.222167 2.774370 2.143852 3.452426 15 O 5.980500 4.905281 4.105028 4.766640 5.955802 16 O 5.153824 4.515469 3.516567 3.315323 4.242372 17 S 5.041529 4.166817 3.361492 3.756360 4.790550 18 H 4.602105 3.453894 2.144355 2.776381 4.223987 19 H 4.874330 4.662273 3.486600 2.137867 2.699889 6 7 8 9 10 6 C 0.000000 7 H 4.882083 0.000000 8 H 2.183370 4.768746 0.000000 9 H 3.442404 2.442115 2.492725 0.000000 10 C 4.220266 1.080354 4.573753 2.638941 0.000000 11 C 3.673705 4.022249 5.302318 4.657227 2.942045 12 H 2.130480 5.615040 4.305251 5.012616 4.658309 13 H 1.088433 5.940483 2.457754 4.305775 5.306434 14 H 4.601768 3.725878 6.003316 4.926968 2.703613 15 O 6.455023 3.331733 6.744160 4.883393 3.326020 16 O 5.035517 4.191697 6.074221 5.050983 3.499080 17 S 5.321506 3.387415 5.856164 4.406413 3.031226 18 H 4.923246 1.796415 5.561839 3.718735 1.080325 19 H 4.041854 5.103009 5.933291 5.612432 4.022853 11 12 13 14 15 11 C 0.000000 12 H 2.634880 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080795 3.715665 5.561073 0.000000 15 O 4.735416 6.633368 7.444926 4.189083 0.000000 16 O 3.045770 4.609333 5.904408 2.889774 2.611757 17 S 3.807408 5.410197 6.259758 3.523280 1.409953 18 H 2.706703 4.927510 6.006234 2.093008 3.176807 19 H 1.080848 2.433447 4.762189 1.799587 5.559115 16 17 18 19 16 O 0.000000 17 S 1.409778 0.000000 18 H 3.324446 3.042122 0.000000 19 H 3.537385 4.557721 3.730384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794959 0.5948311 0.5361577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6203658268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122825484847E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040568 -0.000045747 -0.000073543 2 6 0.000011337 0.000024975 0.000014309 3 6 -0.000147888 0.000058953 0.000149782 4 6 -0.000244737 0.000041381 0.000167000 5 6 -0.000228257 -0.000048834 0.000088382 6 6 -0.000079518 -0.000074476 -0.000014703 7 1 -0.000011777 0.000013234 0.000024348 8 1 0.000017576 -0.000001452 -0.000012185 9 1 0.000008777 0.000007324 -0.000001284 10 6 -0.000203999 0.000125534 0.000269686 11 6 -0.000369950 0.000072158 0.000258463 12 1 -0.000027027 -0.000009525 0.000011123 13 1 -0.000003719 -0.000011211 -0.000004783 14 1 -0.000035503 0.000010606 0.000026932 15 8 -0.000144077 -0.000344720 -0.000129927 16 8 0.000705923 0.000109600 -0.000247719 17 16 0.000777363 0.000057909 -0.000579813 18 1 -0.000027026 0.000012477 0.000028926 19 1 -0.000038065 0.000001812 0.000025005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777363 RMS 0.000198293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012294610 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 7.81092 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736522 -1.178798 -0.522400 2 6 0 -1.620872 -1.546135 0.137094 3 6 0 -0.746804 -0.565498 0.803837 4 6 0 -1.126601 0.867559 0.690689 5 6 0 -2.365523 1.180753 -0.041336 6 6 0 -3.122098 0.224245 -0.612917 7 1 0 0.630227 -2.016551 1.562659 8 1 0 -3.385990 -1.907136 -1.006320 9 1 0 -1.323870 -2.591821 0.215467 10 6 0 0.343280 -0.978838 1.473490 11 6 0 -0.384649 1.859598 1.211493 12 1 0 -2.638049 2.235045 -0.101793 13 1 0 -4.036146 0.458350 -1.155521 14 1 0 0.541770 1.703496 1.745802 15 8 0 3.224649 -0.890194 -0.204325 16 8 0 1.829192 1.228240 -0.829174 17 16 0 2.196008 -0.132383 -0.800147 18 1 0 1.003172 -0.319235 2.018051 19 1 0 -0.643239 2.905110 1.120944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473156 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.047753 2.705730 2.139528 3.487817 4.665841 8 H 1.089249 2.133860 3.470153 3.960254 3.392286 9 H 2.129945 1.089868 2.187503 3.497436 3.922155 10 C 3.675424 2.442473 1.344459 2.486465 3.781025 11 C 4.215393 3.779100 2.485645 1.343827 2.440138 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.919304 4.221973 2.774176 2.143715 3.452459 15 O 5.976623 4.901623 4.110262 4.777460 5.963675 16 O 5.170463 4.531421 3.538358 3.343170 4.268323 17 S 5.049949 4.176805 3.379423 3.776534 4.807046 18 H 4.601961 3.453822 2.144149 2.776022 4.223641 19 H 4.874497 4.662329 3.486603 2.137843 2.700105 6 7 8 9 10 6 C 0.000000 7 H 4.882033 0.000000 8 H 2.183390 4.768818 0.000000 9 H 3.442394 2.442204 2.492769 0.000000 10 C 4.220113 1.080341 4.573691 2.638887 0.000000 11 C 3.673755 4.022166 5.302360 4.657180 2.941979 12 H 2.130462 5.614989 4.305259 5.012619 4.658206 13 H 1.088442 5.940427 2.457741 4.305762 5.306277 14 H 4.601702 3.725602 6.003177 4.926690 2.703418 15 O 6.456789 3.334956 6.736313 4.874504 3.335447 16 O 5.056683 4.205597 6.087700 5.062207 3.518720 17 S 5.333338 3.403618 5.860970 4.412466 3.052624 18 H 4.922927 1.796482 5.561743 3.718747 1.080314 19 H 4.042036 5.102899 5.933435 5.612432 4.022756 11 12 13 14 15 11 C 0.000000 12 H 2.635050 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080790 3.715831 5.561059 0.000000 15 O 4.753202 6.644461 7.445971 4.210470 0.000000 16 O 3.076366 4.636699 5.924645 2.917846 2.612566 17 S 3.830728 5.427755 6.270168 3.548071 1.409747 18 H 2.706270 4.927126 6.005907 2.092475 3.193730 19 H 1.080816 2.433791 4.762430 1.799603 5.578641 16 17 18 19 16 O 0.000000 17 S 1.409500 0.000000 18 H 3.344201 3.065944 0.000000 19 H 3.567600 4.580205 3.729862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707756 0.5917420 0.5340821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2987499748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123762764158E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037983 -0.000043348 -0.000066180 2 6 0.000008922 0.000022303 0.000017249 3 6 -0.000139666 0.000051680 0.000143783 4 6 -0.000226917 0.000036239 0.000153854 5 6 -0.000210236 -0.000047473 0.000079219 6 6 -0.000071988 -0.000069906 -0.000014475 7 1 -0.000011686 0.000012054 0.000023532 8 1 0.000016589 -0.000001116 -0.000010902 9 1 0.000007943 0.000006853 -0.000000678 10 6 -0.000197003 0.000113843 0.000258912 11 6 -0.000339723 0.000064839 0.000233089 12 1 -0.000024804 -0.000009091 0.000009883 13 1 -0.000003106 -0.000010458 -0.000004530 14 1 -0.000032780 0.000009645 0.000024224 15 8 -0.000153245 -0.000315138 -0.000129161 16 8 0.000664924 0.000105096 -0.000216897 17 16 0.000735822 0.000061292 -0.000550885 18 1 -0.000026305 0.000011023 0.000027867 19 1 -0.000034722 0.000001661 0.000022094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735822 RMS 0.000186347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013520098 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.08027 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735259 -1.180454 -0.524760 2 6 0 -1.620660 -1.545607 0.137676 3 6 0 -0.751669 -0.563561 0.809024 4 6 0 -1.134562 0.868728 0.696021 5 6 0 -2.372731 1.179400 -0.038450 6 6 0 -3.124898 0.221600 -0.613652 7 1 0 0.625419 -2.012059 1.572570 8 1 0 -3.380891 -1.909800 -1.012242 9 1 0 -1.320681 -2.590525 0.215057 10 6 0 0.336306 -0.974987 1.483086 11 6 0 -0.396399 1.862030 1.219676 12 1 0 -2.648428 2.232929 -0.097580 13 1 0 -4.038344 0.453866 -1.158071 14 1 0 0.529102 1.707529 1.756026 15 8 0 3.222102 -0.899896 -0.206855 16 8 0 1.846605 1.231581 -0.834800 17 16 0 2.205062 -0.131043 -0.807959 18 1 0 0.993402 -0.313940 2.029257 19 1 0 -0.657600 2.906947 1.130127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526652 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 4.047779 2.705802 2.139513 3.487807 4.665800 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922168 10 C 3.675347 2.442427 1.344366 2.486405 3.780917 11 C 4.215452 3.779091 2.485628 1.343781 2.440236 12 H 3.441105 3.922880 3.498569 2.186924 1.090610 13 H 2.184059 3.394415 3.963188 3.470118 2.134062 14 H 4.919195 4.221780 2.773993 2.143590 3.452492 15 O 5.972431 4.897753 4.115336 4.787875 5.971096 16 O 5.187245 4.547572 3.560298 3.370821 4.294146 17 S 5.058482 4.187048 3.397641 3.796655 4.823442 18 H 4.601822 3.453752 2.143957 2.775690 4.223308 19 H 4.874645 4.662369 3.486601 2.137821 2.700308 6 7 8 9 10 6 C 0.000000 7 H 4.881974 0.000000 8 H 2.183409 4.768881 0.000000 9 H 3.442383 2.442288 2.492812 0.000000 10 C 4.219960 1.080329 4.573630 2.638838 0.000000 11 C 3.673800 4.022091 5.302391 4.657124 2.941923 12 H 2.130445 5.614926 4.305266 5.012620 4.658097 13 H 1.088450 5.940359 2.457728 4.305750 5.306119 14 H 4.601638 3.725354 6.003034 4.926413 2.703250 15 O 6.458146 3.338566 6.728155 4.865503 3.345051 16 O 5.077874 4.219944 6.101350 5.073696 3.538721 17 S 5.345146 3.420587 5.865883 4.418878 3.074635 18 H 4.922618 1.796547 5.561648 3.718756 1.080306 19 H 4.042203 5.102795 5.933558 5.612417 4.022667 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080784 3.715992 5.561043 0.000000 15 O 4.770407 6.655048 7.446581 4.231290 0.000000 16 O 3.106349 4.663852 5.944911 2.945287 2.613332 17 S 3.853731 5.445124 6.280511 3.572563 1.409550 18 H 2.705886 4.926754 6.005586 2.092025 3.211020 19 H 1.080785 2.434124 4.762656 1.799616 5.597470 16 17 18 19 16 O 0.000000 17 S 1.409240 0.000000 18 H 3.364434 3.090529 0.000000 19 H 3.597059 4.602216 3.729392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620936 0.5886882 0.5320205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9807064280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000480 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124640239238E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035628 -0.000041229 -0.000059632 2 6 0.000006461 0.000019640 0.000020004 3 6 -0.000132196 0.000044560 0.000138769 4 6 -0.000210300 0.000031229 0.000141485 5 6 -0.000193535 -0.000046197 0.000070947 6 6 -0.000065020 -0.000065655 -0.000014322 7 1 -0.000011747 0.000010893 0.000022950 8 1 0.000015695 -0.000000806 -0.000009761 9 1 0.000007145 0.000006372 -0.000000116 10 6 -0.000191728 0.000102674 0.000250128 11 6 -0.000310859 0.000058179 0.000208950 12 1 -0.000022750 -0.000008671 0.000008778 13 1 -0.000002550 -0.000009750 -0.000004293 14 1 -0.000030125 0.000008761 0.000021661 15 8 -0.000161867 -0.000287302 -0.000129291 16 8 0.000626615 0.000101027 -0.000188367 17 16 0.000698423 0.000065064 -0.000524193 18 1 -0.000025745 0.000009640 0.000026952 19 1 -0.000031544 0.000001569 0.000019351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698423 RMS 0.000175475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014886464 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.34963 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734009 -1.182130 -0.527042 2 6 0 -1.620525 -1.545149 0.138400 3 6 0 -0.756617 -0.561742 0.814353 4 6 0 -1.142416 0.869799 0.701254 5 6 0 -2.379795 1.177997 -0.035679 6 6 0 -3.127612 0.218938 -0.614423 7 1 0 0.620252 -2.007769 1.582913 8 1 0 -3.375822 -1.912451 -1.018053 9 1 0 -1.317642 -2.589303 0.214867 10 6 0 0.329079 -0.971321 1.493025 11 6 0 -0.407846 1.864357 1.227466 12 1 0 -2.658583 2.230768 -0.093572 13 1 0 -4.040429 0.449397 -1.160678 14 1 0 0.516745 1.711436 1.765826 15 8 0 3.219211 -0.909548 -0.209507 16 8 0 1.864082 1.235070 -0.840003 17 16 0 2.214168 -0.129529 -0.815942 18 1 0 0.983294 -0.308886 2.040957 19 1 0 -0.671489 2.908693 1.138668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468664 1.473207 0.000000 4 C 2.872680 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457927 2.439274 2.876192 2.468933 1.346837 7 H 4.047796 2.705867 2.139497 3.487796 4.665750 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780807 11 C 4.215497 3.779072 2.485610 1.343740 2.440329 12 H 3.441142 3.922872 3.498559 2.186950 1.090597 13 H 2.184057 3.394370 3.963151 3.470160 2.134054 14 H 4.919082 4.221585 2.773822 2.143474 3.452523 15 O 5.967911 4.893678 4.120252 4.797849 5.978037 16 O 5.204156 4.563921 3.582387 3.398224 4.319802 17 S 5.067138 4.197573 3.416172 3.816699 4.839724 18 H 4.601686 3.453686 2.143778 2.775381 4.222985 19 H 4.874773 4.662394 3.486595 2.137801 2.700501 6 7 8 9 10 6 C 0.000000 7 H 4.881905 0.000000 8 H 2.183426 4.768933 0.000000 9 H 3.442373 2.442368 2.492856 0.000000 10 C 4.219806 1.080318 4.573569 2.638795 0.000000 11 C 3.673838 4.022025 5.302407 4.657056 2.941878 12 H 2.130430 5.614852 4.305272 5.012618 4.657981 13 H 1.088458 5.940278 2.457716 4.305739 5.305957 14 H 4.601572 3.725139 6.002884 4.926134 2.703114 15 O 6.459072 3.342671 6.719675 4.856409 3.354892 16 O 5.099061 4.234813 6.115161 5.085464 3.559131 17 S 5.356925 3.438438 5.870915 4.425690 3.097338 18 H 4.922315 1.796611 5.561552 3.718764 1.080300 19 H 4.042357 5.102700 5.933658 5.612386 4.022588 11 12 13 14 15 11 C 0.000000 12 H 2.635378 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080779 3.716150 5.561025 0.000000 15 O 4.786960 6.665095 7.446733 4.251449 0.000000 16 O 3.135616 4.690744 5.965179 2.971967 2.614055 17 S 3.876345 5.462282 6.290785 3.596654 1.409363 18 H 2.705553 4.926390 6.005268 2.091665 3.228732 19 H 1.080755 2.434449 4.762865 1.799625 5.615523 16 17 18 19 16 O 0.000000 17 S 1.408996 0.000000 18 H 3.385191 3.115941 0.000000 19 H 3.625642 4.623669 3.728974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534438 0.5856715 0.5299750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6663177222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125463258957E-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 0.000033465 -0.000039369 -0.000053779 2 6 0.000004033 0.000017023 0.000022544 3 6 -0.000125353 0.000037656 0.000134575 4 6 -0.000194854 0.000026385 0.000129905 5 6 -0.000178102 -0.000044992 0.000063473 6 6 -0.000058664 -0.000061754 -0.000014159 7 1 -0.000011923 0.000009771 0.000022542 8 1 0.000014887 -0.000000523 -0.000008749 9 1 0.000006400 0.000005893 0.000000390 10 6 -0.000187911 0.000092120 0.000242891 11 6 -0.000283470 0.000052156 0.000186120 12 1 -0.000020855 -0.000008259 0.000007794 13 1 -0.000002052 -0.000009091 -0.000004073 14 1 -0.000027560 0.000007957 0.000019256 15 8 -0.000169921 -0.000261205 -0.000130224 16 8 0.000591120 0.000097335 -0.000162181 17 16 0.000664629 0.000069043 -0.000499266 18 1 -0.000025329 0.000008335 0.000026158 19 1 -0.000028540 0.000001517 0.000016782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664629 RMS 0.000165614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016391301 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.61897 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732775 -1.183830 -0.529245 2 6 0 -1.620478 -1.544769 0.139271 3 6 0 -0.761657 -0.560054 0.819834 4 6 0 -1.150140 0.870765 0.706370 5 6 0 -2.386699 1.176544 -0.033025 6 6 0 -3.130236 0.216261 -0.615228 7 1 0 0.614670 -2.003712 1.593753 8 1 0 -3.370788 -1.915088 -1.023762 9 1 0 -1.314767 -2.588167 0.214903 10 6 0 0.321566 -0.967864 1.503346 11 6 0 -0.418938 1.866570 1.234816 12 1 0 -2.668493 2.228564 -0.089769 13 1 0 -4.042396 0.444949 -1.163333 14 1 0 0.504761 1.715204 1.775130 15 8 0 3.215967 -0.919137 -0.212299 16 8 0 1.881606 1.238713 -0.844766 17 16 0 2.223323 -0.127826 -0.824090 18 1 0 0.972813 -0.304099 2.053190 19 1 0 -0.684839 2.910345 1.146508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526639 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.047804 2.705926 2.139480 3.487781 4.665689 8 H 1.089195 2.133862 3.470235 3.960506 3.392370 9 H 2.129945 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442346 1.344199 2.486291 3.780691 11 C 4.215529 3.779041 2.485592 1.343703 2.440418 12 H 3.441177 3.922861 3.498541 2.186973 1.090584 13 H 2.184055 3.394326 3.963109 3.470196 2.134047 14 H 4.918961 4.221387 2.773663 2.143367 3.452553 15 O 5.963058 4.889399 4.125013 4.807348 5.984471 16 O 5.221186 4.580470 3.604622 3.425331 4.345253 17 S 5.075922 4.208396 3.435027 3.836632 4.855870 18 H 4.601552 3.453623 2.143610 2.775095 4.222667 19 H 4.874880 4.662402 3.486586 2.137782 2.700684 6 7 8 9 10 6 C 0.000000 7 H 4.881823 0.000000 8 H 2.183441 4.768974 0.000000 9 H 3.442363 2.442446 2.492900 0.000000 10 C 4.219650 1.080307 4.573509 2.638759 0.000000 11 C 3.673869 4.021972 5.302408 4.656975 2.941848 12 H 2.130416 5.614763 4.305277 5.012613 4.657856 13 H 1.088464 5.940180 2.457705 4.305728 5.305788 14 H 4.601504 3.724958 6.002724 4.925850 2.703014 15 O 6.459549 3.347368 6.710867 4.847238 3.365022 16 O 5.120220 4.250273 6.129123 5.097521 3.579992 17 S 5.368669 3.457264 5.876074 4.432930 3.120785 18 H 4.922016 1.796673 5.561456 3.718775 1.080294 19 H 4.042495 5.102617 5.933734 5.612337 4.022523 11 12 13 14 15 11 C 0.000000 12 H 2.635538 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080773 3.716305 5.561003 0.000000 15 O 4.802796 6.674572 7.446411 4.270863 0.000000 16 O 3.164075 4.717333 5.985429 2.997766 2.614737 17 S 3.898494 5.479203 6.300984 3.620243 1.409186 18 H 2.705274 4.926029 6.004949 2.091405 3.246915 19 H 1.080726 2.434767 4.763059 1.799631 5.632724 16 17 18 19 16 O 0.000000 17 S 1.408768 0.000000 18 H 3.406512 3.142227 0.000000 19 H 3.653240 4.644474 3.728609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448248 0.5826944 0.5279479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3557216756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126236947036E-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 0.000031491 -0.000037755 -0.000048541 2 6 0.000001707 0.000014485 0.000024854 3 6 -0.000118997 0.000031037 0.000131054 4 6 -0.000180516 0.000021767 0.000119093 5 6 -0.000163918 -0.000043848 0.000056774 6 6 -0.000052915 -0.000058215 -0.000013976 7 1 -0.000012193 0.000008703 0.000022255 8 1 0.000014151 -0.000000274 -0.000007848 9 1 0.000005707 0.000005421 0.000000844 10 6 -0.000185246 0.000082287 0.000236772 11 6 -0.000257658 0.000046731 0.000164680 12 1 -0.000019119 -0.000007857 0.000006923 13 1 -0.000001617 -0.000008486 -0.000003860 14 1 -0.000025111 0.000007224 0.000017019 15 8 -0.000177437 -0.000236790 -0.000131858 16 8 0.000558491 0.000093839 -0.000138368 17 16 0.000633933 0.000073127 -0.000475624 18 1 -0.000025035 0.000007108 0.000025418 19 1 -0.000025718 0.000001496 0.000014387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633933 RMS 0.000156687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018038830 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.88832 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731560 -1.185554 -0.531370 2 6 0 -1.620525 -1.544478 0.140291 3 6 0 -0.766791 -0.558510 0.825471 4 6 0 -1.157715 0.871619 0.711356 5 6 0 -2.393434 1.175039 -0.030491 6 6 0 -3.132765 0.213571 -0.616066 7 1 0 0.608631 -1.999910 1.605134 8 1 0 -3.365792 -1.917709 -1.029372 9 1 0 -1.312070 -2.587129 0.215166 10 6 0 0.313743 -0.964637 1.514074 11 6 0 -0.429633 1.868663 1.241683 12 1 0 -2.678142 2.226317 -0.086167 13 1 0 -4.044247 0.440530 -1.166027 14 1 0 0.493205 1.718824 1.783878 15 8 0 3.212362 -0.928651 -0.215250 16 8 0 1.899162 1.242518 -0.849077 17 16 0 2.232522 -0.125920 -0.832391 18 1 0 0.961937 -0.299601 2.065978 19 1 0 -0.697589 2.911901 1.153594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872859 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468988 1.346822 7 H 4.047802 2.705978 2.139461 3.487764 4.665615 8 H 1.089177 2.133863 3.470255 3.960567 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780569 11 C 4.215546 3.778997 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498516 2.186996 1.090571 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 H 4.918831 4.221182 2.773515 2.143268 3.452582 15 O 5.957864 4.884921 4.129620 4.816342 5.990375 16 O 5.238326 4.597215 3.626999 3.452103 4.370471 17 S 5.084835 4.219524 3.454203 3.856416 4.871858 18 H 4.601419 3.453563 2.143454 2.774830 4.222352 19 H 4.874965 4.662393 3.486576 2.137765 2.700858 6 7 8 9 10 6 C 0.000000 7 H 4.881728 0.000000 8 H 2.183455 4.769006 0.000000 9 H 3.442354 2.442525 2.492945 0.000000 10 C 4.219489 1.080297 4.573449 2.638732 0.000000 11 C 3.673892 4.021934 5.302390 4.656879 2.941835 12 H 2.130404 5.614657 4.305281 5.012606 4.657718 13 H 1.088470 5.940063 2.457695 4.305718 5.305611 14 H 4.601432 3.724817 6.002550 4.925557 2.702955 15 O 6.459564 3.352732 6.701727 4.838005 3.375478 16 O 5.141334 4.266376 6.143231 5.109875 3.601329 17 S 5.380367 3.477124 5.881363 4.440615 3.145005 18 H 4.921716 1.796735 5.561358 3.718790 1.080290 19 H 4.042619 5.102548 5.933783 5.612270 4.022473 11 12 13 14 15 11 C 0.000000 12 H 2.635697 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080767 3.716458 5.560976 0.000000 15 O 4.817857 6.683452 7.445603 4.289459 0.000000 16 O 3.191648 4.743586 6.005643 3.022587 2.615379 17 S 3.920103 5.495861 6.311101 3.643235 1.409017 18 H 2.705051 4.925664 6.004626 2.091251 3.265597 19 H 1.080697 2.435082 4.763238 1.799634 5.649009 16 17 18 19 16 O 0.000000 17 S 1.408556 0.000000 18 H 3.428421 3.169400 0.000000 19 H 3.679762 4.664552 3.728300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362399 0.5797597 0.5259417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0491144642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126966092121E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029688 -0.000036368 -0.000043814 2 6 -0.000000469 0.000012055 0.000026910 3 6 -0.000112996 0.000024784 0.000128047 4 6 -0.000167220 0.000017431 0.000109049 5 6 -0.000150925 -0.000042756 0.000050780 6 6 -0.000047758 -0.000055043 -0.000013740 7 1 -0.000012516 0.000007710 0.000022034 8 1 0.000013478 -0.000000058 -0.000007039 9 1 0.000005072 0.000004963 0.000001246 10 6 -0.000183409 0.000073250 0.000231309 11 6 -0.000233517 0.000041854 0.000144677 12 1 -0.000017535 -0.000007469 0.000006151 13 1 -0.000001244 -0.000007933 -0.000003657 14 1 -0.000022792 0.000006560 0.000014954 15 8 -0.000184360 -0.000214027 -0.000134059 16 8 0.000528706 0.000090458 -0.000116906 17 16 0.000605711 0.000077141 -0.000452817 18 1 -0.000024829 0.000005968 0.000024703 19 1 -0.000023085 0.000001481 0.000012170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605711 RMS 0.000148593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019811462 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.15766 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730366 -1.187305 -0.533416 2 6 0 -1.620669 -1.544280 0.141460 3 6 0 -0.772019 -0.557120 0.831262 4 6 0 -1.165125 0.872359 0.716199 5 6 0 -2.399988 1.173483 -0.028076 6 6 0 -3.135199 0.210867 -0.616930 7 1 0 0.602107 -1.996382 1.617078 8 1 0 -3.360840 -1.920315 -1.034881 9 1 0 -1.309557 -2.586198 0.215655 10 6 0 0.305598 -0.961652 1.525217 11 6 0 -0.439892 1.870633 1.248034 12 1 0 -2.687518 2.224031 -0.082765 13 1 0 -4.045983 0.436140 -1.168748 14 1 0 0.482125 1.722289 1.792022 15 8 0 3.208391 -0.938080 -0.218378 16 8 0 1.916740 1.246487 -0.852935 17 16 0 2.241751 -0.123802 -0.840822 18 1 0 0.950658 -0.295406 2.079324 19 1 0 -0.709694 2.913362 1.159891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473268 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.047790 2.706026 2.139440 3.487744 4.665527 8 H 1.089159 2.133864 3.470272 3.960615 3.392415 9 H 2.129954 1.089902 2.187482 3.497573 3.922199 10 C 3.675046 2.442282 1.344053 2.486188 3.780438 11 C 4.215546 3.778939 2.485557 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394239 3.963009 3.470253 2.134035 14 H 4.918688 4.220968 2.773380 2.143177 3.452610 15 O 5.952327 4.880244 4.134070 4.824807 5.995734 16 O 5.255571 4.614159 3.649512 3.478512 4.395436 17 S 5.093867 4.230949 3.473678 3.876010 4.887663 18 H 4.601285 3.453509 2.143307 2.774584 4.222036 19 H 4.875026 4.662366 3.486563 2.137750 2.701025 6 7 8 9 10 6 C 0.000000 7 H 4.881618 0.000000 8 H 2.183468 4.769027 0.000000 9 H 3.442345 2.442606 2.492991 0.000000 10 C 4.219322 1.080288 4.573390 2.638716 0.000000 11 C 3.673907 4.021910 5.302351 4.656766 2.941840 12 H 2.130394 5.614533 4.305286 5.012597 4.657566 13 H 1.088475 5.939926 2.457686 4.305708 5.305423 14 H 4.601356 3.724717 6.002359 4.925252 2.702940 15 O 6.459106 3.358812 6.692253 4.828719 3.386279 16 O 5.162392 4.283156 6.157482 5.122533 3.623156 17 S 5.392005 3.498037 5.886777 4.448744 3.169988 18 H 4.921414 1.796797 5.561260 3.718811 1.080287 19 H 4.042727 5.102492 5.933804 5.612181 4.022439 11 12 13 14 15 11 C 0.000000 12 H 2.635856 0.000000 13 H 4.571925 2.494261 0.000000 14 H 1.080760 3.716612 5.560943 0.000000 15 O 4.832101 6.691717 7.444301 4.307180 0.000000 16 O 3.218282 4.769480 6.025816 3.046359 2.615982 17 S 3.941104 5.512228 6.321129 3.665543 1.408857 18 H 2.704884 4.925293 6.004293 2.091210 3.284787 19 H 1.080669 2.435397 4.763403 1.799632 5.664329 16 17 18 19 16 O 0.000000 17 S 1.408358 0.000000 18 H 3.450926 3.197440 0.000000 19 H 3.705145 4.683828 3.728044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276970 0.5768708 0.5239588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7467337088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000466 0.000056 0.000387 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127655019302E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028039 -0.000035189 -0.000039511 2 6 -0.000002442 0.000009757 0.000028713 3 6 -0.000107225 0.000018969 0.000125367 4 6 -0.000154886 0.000013429 0.000099757 5 6 -0.000139049 -0.000041709 0.000045422 6 6 -0.000043171 -0.000052216 -0.000013434 7 1 -0.000012860 0.000006810 0.000021826 8 1 0.000012858 0.000000122 -0.000006310 9 1 0.000004496 0.000004525 0.000001597 10 6 -0.000182040 0.000065076 0.000226068 11 6 -0.000211110 0.000037468 0.000126132 12 1 -0.000016093 -0.000007097 0.000005468 13 1 -0.000000932 -0.000007435 -0.000003457 14 1 -0.000020617 0.000005962 0.000013056 15 8 -0.000190635 -0.000192870 -0.000136698 16 8 0.000501674 0.000087080 -0.000097729 17 16 0.000579314 0.000080941 -0.000430375 18 1 -0.000024672 0.000004922 0.000023968 19 1 -0.000020650 0.000001454 0.000010139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579314 RMS 0.000141211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021693690 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.42700 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729194 -1.189087 -0.535381 2 6 0 -1.620910 -1.544182 0.142777 3 6 0 -0.777336 -0.555886 0.837199 4 6 0 -1.172355 0.872982 0.720886 5 6 0 -2.406356 1.171876 -0.025779 6 6 0 -3.137538 0.208150 -0.617814 7 1 0 0.595091 -1.993132 1.629583 8 1 0 -3.355936 -1.922908 -1.040285 9 1 0 -1.307228 -2.585378 0.216367 10 6 0 0.297132 -0.958913 1.536763 11 6 0 -0.449690 1.872480 1.253847 12 1 0 -2.696614 2.221705 -0.079557 13 1 0 -4.047610 0.431780 -1.171479 14 1 0 0.471552 1.725596 1.799527 15 8 0 3.204050 -0.947416 -0.221701 16 8 0 1.934340 1.250623 -0.856346 17 16 0 2.250994 -0.121468 -0.849352 18 1 0 0.938979 -0.291516 2.093205 19 1 0 -0.721123 2.914729 1.165378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525490 1.487022 0.000000 5 C 2.436815 2.832368 2.526579 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 4.047768 2.706069 2.139417 3.487722 4.665424 8 H 1.089140 2.133866 3.470285 3.960651 3.392434 9 H 2.129962 1.089909 2.187477 3.497569 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780297 11 C 4.215527 3.778864 2.485540 1.343610 2.440662 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962949 3.470273 2.134030 14 H 4.918531 4.220743 2.773257 2.143093 3.452637 15 O 5.946443 4.875369 4.138357 4.832726 6.000537 16 O 5.272927 4.631305 3.672159 3.504544 4.420146 17 S 5.103006 4.242650 3.493416 3.895369 4.903257 18 H 4.601151 3.453459 2.143170 2.774355 4.221715 19 H 4.875063 4.662320 3.486550 2.137736 2.701186 6 7 8 9 10 6 C 0.000000 7 H 4.881490 0.000000 8 H 2.183480 4.769039 0.000000 9 H 3.442337 2.442693 2.493039 0.000000 10 C 4.219146 1.080280 4.573332 2.638713 0.000000 11 C 3.673913 4.021903 5.302290 4.656633 2.941865 12 H 2.130385 5.614387 4.305290 5.012586 4.657396 13 H 1.088479 5.939766 2.457678 4.305700 5.305222 14 H 4.601273 3.724659 6.002148 4.924932 2.702972 15 O 6.458171 3.365627 6.682446 4.819383 3.397426 16 O 5.183396 4.300626 6.171884 5.135502 3.645473 17 S 5.403567 3.519980 5.892309 4.457304 3.195691 18 H 4.921106 1.796859 5.561160 3.718840 1.080285 19 H 4.042822 5.102452 5.933795 5.612069 4.022422 11 12 13 14 15 11 C 0.000000 12 H 2.636019 0.000000 13 H 4.571964 2.494257 0.000000 14 H 1.080753 3.716767 5.560905 0.000000 15 O 4.845500 6.699356 7.442502 4.323992 0.000000 16 O 3.243951 4.795012 6.045952 3.069041 2.616546 17 S 3.961436 5.528280 6.331056 3.687089 1.408705 18 H 2.704774 4.924908 6.003948 2.091286 3.304473 19 H 1.080642 2.435716 4.763555 1.799627 5.678656 16 17 18 19 16 O 0.000000 17 S 1.408174 0.000000 18 H 3.474016 3.226289 0.000000 19 H 3.729357 4.702246 3.727843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192085 0.5740310 0.5220010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4488374252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128307470006E-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 0.000026521 -0.000034196 -0.000035542 2 6 -0.000004171 0.000007613 0.000030247 3 6 -0.000101583 0.000013669 0.000122826 4 6 -0.000143419 0.000009814 0.000091173 5 6 -0.000128216 -0.000040698 0.000040631 6 6 -0.000039109 -0.000049721 -0.000013047 7 1 -0.000013186 0.000006020 0.000021582 8 1 0.000012279 0.000000265 -0.000005640 9 1 0.000003978 0.000004113 0.000001901 10 6 -0.000180755 0.000057806 0.000220631 11 6 -0.000190465 0.000033520 0.000109044 12 1 -0.000014785 -0.000006744 0.000004865 13 1 -0.000000676 -0.000006989 -0.000003259 14 1 -0.000018599 0.000005422 0.000011322 15 8 -0.000196211 -0.000173225 -0.000139654 16 8 0.000477259 0.000083570 -0.000080697 17 16 0.000554074 0.000084387 -0.000407851 18 1 -0.000024522 0.000003975 0.000023180 19 1 -0.000018413 0.000001400 0.000008288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554074 RMS 0.000134402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023673331 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.69634 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728047 -1.190904 -0.537258 2 6 0 -1.621246 -1.544186 0.144236 3 6 0 -0.782732 -0.554808 0.843267 4 6 0 -1.179398 0.873492 0.725409 5 6 0 -2.412540 1.170216 -0.023599 6 6 0 -3.139786 0.205414 -0.618711 7 1 0 0.587594 -1.990158 1.642622 8 1 0 -3.351084 -1.925495 -1.045576 9 1 0 -1.305080 -2.584674 0.217296 10 6 0 0.288358 -0.956416 1.548684 11 6 0 -0.459015 1.874205 1.259111 12 1 0 -2.705433 2.219341 -0.076539 13 1 0 -4.049138 0.427444 -1.174208 14 1 0 0.461504 1.728749 1.806377 15 8 0 3.199338 -0.956658 -0.225238 16 8 0 1.951975 1.254925 -0.859322 17 16 0 2.260228 -0.118921 -0.857942 18 1 0 0.926922 -0.287923 2.107580 19 1 0 -0.731865 2.916007 1.170049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526547 1.472989 0.000000 6 C 1.458036 2.439088 2.875938 2.469029 1.346806 7 H 4.047735 2.706109 2.139390 3.487698 4.665304 8 H 1.089122 2.133868 3.470294 3.960674 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922205 10 C 3.674893 2.442240 1.343926 2.486092 3.780144 11 C 4.215488 3.778773 2.485523 1.343584 2.440739 12 H 3.441300 3.922797 3.498390 2.187056 1.090529 13 H 2.184042 3.394154 3.962882 3.470289 2.134025 14 H 4.918357 4.220505 2.773146 2.143016 3.452665 15 O 5.940212 4.870290 4.142472 4.840094 6.004784 16 O 5.290407 4.648662 3.694939 3.530207 4.444614 17 S 5.112228 4.254595 3.513364 3.914450 4.918614 18 H 4.601015 3.453415 2.143043 2.774142 4.221386 19 H 4.875075 4.662254 3.486536 2.137723 2.701342 6 7 8 9 10 6 C 0.000000 7 H 4.881345 0.000000 8 H 2.183492 4.769043 0.000000 9 H 3.442331 2.442789 2.493090 0.000000 10 C 4.218960 1.080273 4.573275 2.638724 0.000000 11 C 3.673909 4.021912 5.302204 4.656480 2.941910 12 H 2.130379 5.614217 4.305295 5.012573 4.657207 13 H 1.088483 5.939580 2.457671 4.305693 5.305005 14 H 4.601183 3.724646 6.001913 4.924593 2.703053 15 O 6.456758 3.373164 6.672303 4.809995 3.408900 16 O 5.204363 4.318776 6.186453 5.148789 3.668261 17 S 5.415033 3.542889 5.897944 4.466262 3.222036 18 H 4.920788 1.796924 5.561058 3.718880 1.080283 19 H 4.042902 5.102427 5.933755 5.611934 4.022422 11 12 13 14 15 11 C 0.000000 12 H 2.636186 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080746 3.716927 5.560860 0.000000 15 O 4.858048 6.706371 7.440207 4.339886 0.000000 16 O 3.268660 4.820197 6.066072 3.090625 2.617075 17 S 3.981049 5.543993 6.340871 3.707815 1.408562 18 H 2.704721 4.924505 6.003587 2.091483 3.324624 19 H 1.080616 2.436041 4.763694 1.799618 5.691988 16 17 18 19 16 O 0.000000 17 S 1.408004 0.000000 18 H 3.497659 3.255855 0.000000 19 H 3.752404 4.719763 3.727694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107907 0.5712434 0.5200698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1556833319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128926516098E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025114 -0.000033360 -0.000031820 2 6 -0.000005635 0.000005638 0.000031497 3 6 -0.000095979 0.000008947 0.000120232 4 6 -0.000132724 0.000006625 0.000083228 5 6 -0.000118332 -0.000039710 0.000036330 6 6 -0.000035540 -0.000047539 -0.000012553 7 1 -0.000013456 0.000005348 0.000021260 8 1 0.000011729 0.000000371 -0.000005018 9 1 0.000003518 0.000003729 0.000002162 10 6 -0.000179172 0.000051457 0.000214632 11 6 -0.000171583 0.000029964 0.000093391 12 1 -0.000013597 -0.000006412 0.000004326 13 1 -0.000000471 -0.000006596 -0.000003058 14 1 -0.000016743 0.000004936 0.000009743 15 8 -0.000201033 -0.000154998 -0.000142809 16 8 0.000455256 0.000079821 -0.000065628 17 16 0.000529361 0.000087337 -0.000384840 18 1 -0.000024338 0.000003134 0.000022308 19 1 -0.000016375 0.000001308 0.000006618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529361 RMS 0.000128028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025740242 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.96568 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726925 -1.192761 -0.539044 2 6 0 -1.621668 -1.544291 0.145834 3 6 0 -0.788197 -0.553881 0.849447 4 6 0 -1.186251 0.873892 0.729759 5 6 0 -2.418543 1.168504 -0.021534 6 6 0 -3.141950 0.202656 -0.619611 7 1 0 0.579647 -1.987444 1.656149 8 1 0 -3.346289 -1.928086 -1.050739 9 1 0 -1.303101 -2.584084 0.218437 10 6 0 0.279306 -0.954146 1.560932 11 6 0 -0.467868 1.875815 1.263825 12 1 0 -2.713985 2.216937 -0.073707 13 1 0 -4.050579 0.423123 -1.176918 14 1 0 0.451983 1.731756 1.812567 15 8 0 3.194252 -0.965812 -0.229008 16 8 0 1.969670 1.259394 -0.861877 17 16 0 2.269426 -0.116164 -0.866550 18 1 0 0.914519 -0.284606 2.122384 19 1 0 -0.741930 2.917201 1.173919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473315 0.000000 4 C 2.873081 2.525503 1.487048 0.000000 5 C 2.436900 2.832362 2.526509 1.473018 0.000000 6 C 1.458055 2.439054 2.875872 2.469032 1.346802 7 H 4.047693 2.706146 2.139361 3.487670 4.665166 8 H 1.089103 2.133870 3.470300 3.960684 3.392468 9 H 2.129985 1.089921 2.187470 3.497529 3.922208 10 C 3.674815 2.442228 1.343869 2.486047 3.779977 11 C 4.215428 3.778662 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498329 2.187075 1.090514 13 H 2.184038 3.394112 3.962806 3.470301 2.134021 14 H 4.918163 4.220250 2.773045 2.142945 3.452694 15 O 5.933630 4.865001 4.146402 4.846912 6.008479 16 O 5.308040 4.666245 3.717852 3.555524 4.468876 17 S 5.121508 4.266742 3.533454 3.933207 4.933708 18 H 4.600876 3.453376 2.142923 2.773943 4.221044 19 H 4.875062 4.662167 3.486521 2.137711 2.701496 6 7 8 9 10 6 C 0.000000 7 H 4.881179 0.000000 8 H 2.183503 4.769040 0.000000 9 H 3.442327 2.442895 2.493143 0.000000 10 C 4.218762 1.080267 4.573218 2.638751 0.000000 11 C 3.673896 4.021938 5.302092 4.656303 2.941976 12 H 2.130375 5.614021 4.305301 5.012559 4.656995 13 H 1.088486 5.939368 2.457667 4.305688 5.304771 14 H 4.601086 3.724676 6.001652 4.924230 2.703184 15 O 6.454870 3.381376 6.661824 4.800541 3.420662 16 O 5.225328 4.337577 6.201219 5.162405 3.691489 17 S 5.426382 3.566658 5.903664 4.475575 3.248917 18 H 4.920458 1.796990 5.560955 3.718932 1.080282 19 H 4.042969 5.102417 5.933682 5.611773 4.022440 11 12 13 14 15 11 C 0.000000 12 H 2.636361 0.000000 13 H 4.572020 2.494259 0.000000 14 H 1.080738 3.717093 5.560810 0.000000 15 O 4.869756 6.712770 7.437423 4.354876 0.000000 16 O 3.292442 4.845072 6.086214 3.111133 2.617569 17 S 3.999907 5.559348 6.350561 3.727677 1.408426 18 H 2.704725 4.924081 6.003205 2.091803 3.345186 19 H 1.080591 2.436378 4.763824 1.799605 5.704343 16 17 18 19 16 O 0.000000 17 S 1.407848 0.000000 18 H 3.521802 3.286011 0.000000 19 H 3.774330 4.736357 3.727596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024626 0.5685112 0.5181660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8675115414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129514529684E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023783 -0.000032657 -0.000028276 2 6 -0.000006806 0.000003843 0.000032465 3 6 -0.000090350 0.000004850 0.000117383 4 6 -0.000122717 0.000003890 0.000075859 5 6 -0.000109307 -0.000038736 0.000032445 6 6 -0.000032420 -0.000045642 -0.000011943 7 1 -0.000013637 0.000004797 0.000020826 8 1 0.000011196 0.000000440 -0.000004429 9 1 0.000003113 0.000003378 0.000002380 10 6 -0.000176942 0.000046020 0.000207789 11 6 -0.000154418 0.000026765 0.000079117 12 1 -0.000012517 -0.000006103 0.000003840 13 1 -0.000000313 -0.000006252 -0.000002852 14 1 -0.000015049 0.000004501 0.000008307 15 8 -0.000205070 -0.000138051 -0.000146066 16 8 0.000435435 0.000075689 -0.000052296 17 16 0.000504629 0.000089691 -0.000361009 18 1 -0.000024075 0.000002402 0.000021333 19 1 -0.000014535 0.000001175 0.000005126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504629 RMS 0.000121954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901536 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.23502 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725830 -1.194665 -0.540729 2 6 0 -1.622168 -1.544497 0.147563 3 6 0 -0.793712 -0.553094 0.855714 4 6 0 -1.192914 0.874191 0.733930 5 6 0 -2.424375 1.166736 -0.019582 6 6 0 -3.144040 0.199866 -0.620507 7 1 0 0.571301 -1.984965 1.670096 8 1 0 -3.341555 -1.930692 -1.055755 9 1 0 -1.301274 -2.583608 0.219782 10 6 0 0.270013 -0.952080 1.573448 11 6 0 -0.476261 1.877320 1.267998 12 1 0 -2.722284 2.214491 -0.071055 13 1 0 -4.051949 0.418800 -1.179593 14 1 0 0.442979 1.734630 1.818103 15 8 0 3.188791 -0.974889 -0.233033 16 8 0 1.987464 1.264027 -0.864028 17 16 0 2.278558 -0.113206 -0.875128 18 1 0 0.901819 -0.281534 2.137536 19 1 0 -0.751344 2.918317 1.177011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473328 0.000000 4 C 2.873108 2.525497 1.487056 0.000000 5 C 2.436941 2.832359 2.526465 1.473044 0.000000 6 C 1.458074 2.439022 2.875799 2.469029 1.346799 7 H 4.047641 2.706183 2.139330 3.487640 4.665009 8 H 1.089085 2.133873 3.470302 3.960682 3.392483 9 H 2.130000 1.089927 2.187467 3.497493 3.922210 10 C 3.674734 2.442224 1.343816 2.486003 3.779796 11 C 4.215346 3.778533 2.485491 1.343536 2.440889 12 H 3.441358 3.922759 3.498260 2.187094 1.090499 13 H 2.184035 3.394071 3.962722 3.470307 2.134017 14 H 4.917948 4.219977 2.772955 2.142880 3.452725 15 O 5.926695 4.859489 4.150133 4.853190 6.011635 16 O 5.325864 4.684077 3.740907 3.580538 4.492982 17 S 5.130816 4.279037 3.553612 3.951599 4.948514 18 H 4.600734 3.453344 2.142811 2.773755 4.220689 19 H 4.875023 4.662061 3.486506 2.137700 2.701649 6 7 8 9 10 6 C 0.000000 7 H 4.880994 0.000000 8 H 2.183514 4.769030 0.000000 9 H 3.442324 2.443014 2.493199 0.000000 10 C 4.218552 1.080263 4.573163 2.638795 0.000000 11 C 3.673874 4.021979 5.301952 4.656101 2.942062 12 H 2.130373 5.613799 4.305308 5.012545 4.656759 13 H 1.088489 5.939129 2.457664 4.305684 5.304518 14 H 4.600981 3.724750 6.001362 4.923843 2.703365 15 O 6.452513 3.390193 6.651003 4.791002 3.432660 16 O 5.246339 4.356978 6.216224 5.176364 3.715112 17 S 5.437593 3.591152 5.909446 4.485188 3.276199 18 H 4.920114 1.797059 5.560851 3.718998 1.080281 19 H 4.043024 5.102421 5.933577 5.611585 4.022475 11 12 13 14 15 11 C 0.000000 12 H 2.636545 0.000000 13 H 4.572037 2.494267 0.000000 14 H 1.080731 3.717267 5.560753 0.000000 15 O 4.880656 6.718570 7.434155 4.368997 0.000000 16 O 3.315359 4.869694 6.106432 3.130612 2.618031 17 S 4.017986 5.574328 6.360114 3.746644 1.408299 18 H 2.704783 4.923631 6.002802 2.092244 3.366092 19 H 1.080567 2.436729 4.763944 1.799589 5.715763 16 17 18 19 16 O 0.000000 17 S 1.407704 0.000000 18 H 3.546374 3.316607 0.000000 19 H 3.795206 4.752022 3.727546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942455 0.5658369 0.5162894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5845380185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000444 0.000013 0.000373 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130073218970E-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=5.32D-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 0.000022497 -0.000032064 -0.000024846 2 6 -0.000007672 0.000002232 0.000033138 3 6 -0.000084658 0.000001413 0.000114126 4 6 -0.000113313 0.000001616 0.000068977 5 6 -0.000101053 -0.000037769 0.000028906 6 6 -0.000029707 -0.000043997 -0.000011209 7 1 -0.000013700 0.000004364 0.000020258 8 1 0.000010668 0.000000472 -0.000003860 9 1 0.000002761 0.000003061 0.000002560 10 6 -0.000173773 0.000041461 0.000199906 11 6 -0.000138901 0.000023902 0.000066165 12 1 -0.000011534 -0.000005817 0.000003398 13 1 -0.000000197 -0.000005955 -0.000002637 14 1 -0.000013517 0.000004114 0.000007004 15 8 -0.000208309 -0.000122233 -0.000149342 16 8 0.000417540 0.000071026 -0.000040449 17 16 0.000479452 0.000091386 -0.000336146 18 1 -0.000023699 0.000001782 0.000020248 19 1 -0.000012885 0.000001007 0.000003805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479452 RMS 0.000116070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174854 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.50436 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724763 -1.196625 -0.542305 2 6 0 -1.622734 -1.544801 0.149419 3 6 0 -0.799259 -0.552434 0.862039 4 6 0 -1.199394 0.874395 0.737916 5 6 0 -2.430050 1.164912 -0.017741 6 6 0 -3.146067 0.197033 -0.621388 7 1 0 0.562616 -1.982688 1.684384 8 1 0 -3.336887 -1.933333 -1.060602 9 1 0 -1.299581 -2.583239 0.221327 10 6 0 0.260528 -0.950188 1.586162 11 6 0 -0.484219 1.878731 1.271644 12 1 0 -2.730354 2.211997 -0.068583 13 1 0 -4.053268 0.414457 -1.182216 14 1 0 0.434468 1.737390 1.823003 15 8 0 3.182948 -0.983907 -0.237337 16 8 0 2.005409 1.268825 -0.865786 17 16 0 2.287590 -0.110057 -0.883627 18 1 0 0.888879 -0.278667 2.152941 19 1 0 -0.760150 2.919366 1.179361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468751 1.473340 0.000000 4 C 2.873124 2.525482 1.487063 0.000000 5 C 2.436981 2.832357 2.526415 1.473069 0.000000 6 C 1.458092 2.438990 2.875720 2.469020 1.346795 7 H 4.047579 2.706218 2.139295 3.487607 4.664833 8 H 1.089067 2.133876 3.470301 3.960667 3.392496 9 H 2.130018 1.089933 2.187465 3.497448 3.922213 10 C 3.674652 2.442227 1.343768 2.485960 3.779599 11 C 4.215241 3.778383 2.485476 1.343514 2.440965 12 H 3.441388 3.922739 3.498180 2.187112 1.090484 13 H 2.184032 3.394030 3.962629 3.470309 2.134014 14 H 4.917710 4.219686 2.772874 2.142821 3.452758 15 O 5.919401 4.853738 4.153645 4.858943 6.014266 16 O 5.343933 4.702187 3.764110 3.605302 4.516999 17 S 5.140118 4.291423 3.573749 3.969585 4.963007 18 H 4.600588 3.453317 2.142706 2.773578 4.220317 19 H 4.874958 4.661933 3.486491 2.137689 2.701802 6 7 8 9 10 6 C 0.000000 7 H 4.880788 0.000000 8 H 2.183525 4.769015 0.000000 9 H 3.442324 2.443148 2.493259 0.000000 10 C 4.218327 1.080260 4.573109 2.638858 0.000000 11 C 3.673841 4.022036 5.301784 4.655874 2.942168 12 H 2.130374 5.613549 4.305316 5.012530 4.656498 13 H 1.088492 5.938862 2.457663 4.305683 5.304244 14 H 4.600867 3.724865 6.001042 4.923427 2.703595 15 O 6.449693 3.399517 6.639836 4.781350 3.444826 16 O 5.267464 4.376912 6.231524 5.190682 3.739074 17 S 5.448642 3.616208 5.915268 4.495036 3.303733 18 H 4.919754 1.797131 5.560745 3.719078 1.080280 19 H 4.043067 5.102440 5.933439 5.611371 4.022526 11 12 13 14 15 11 C 0.000000 12 H 2.636740 0.000000 13 H 4.572049 2.494279 0.000000 14 H 1.080722 3.717452 5.560689 0.000000 15 O 4.890791 6.723796 7.430413 4.382305 0.000000 16 O 3.337491 4.894136 6.126797 3.149126 2.618463 17 S 4.035269 5.588918 6.369517 3.764700 1.408180 18 H 2.704894 4.923153 6.002376 2.092806 3.387263 19 H 1.080544 2.437097 4.764057 1.799570 5.726307 16 17 18 19 16 O 0.000000 17 S 1.407573 0.000000 18 H 3.571286 3.347472 0.000000 19 H 3.815132 4.766765 3.727542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861625 0.5632231 0.5144396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3069619169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000438 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130603727246E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.33D-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 0.000021228 -0.000031558 -0.000021491 2 6 -0.000008230 0.000000808 0.000033516 3 6 -0.000078888 -0.000001359 0.000110338 4 6 -0.000104455 -0.000000195 0.000062506 5 6 -0.000093480 -0.000036794 0.000025651 6 6 -0.000027370 -0.000042579 -0.000010343 7 1 -0.000013624 0.000004040 0.000019544 8 1 0.000010136 0.000000466 -0.000003306 9 1 0.000002460 0.000002779 0.000002701 10 6 -0.000169458 0.000037724 0.000190897 11 6 -0.000124940 0.000021358 0.000054455 12 1 -0.000010636 -0.000005555 0.000002991 13 1 -0.000000119 -0.000005699 -0.000002411 14 1 -0.000012139 0.000003773 0.000005823 15 8 -0.000210749 -0.000107388 -0.000152557 16 8 0.000401306 0.000065676 -0.000029830 17 16 0.000453557 0.000092420 -0.000310185 18 1 -0.000023183 0.000001275 0.000019053 19 1 -0.000011418 0.000000809 0.000002649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453557 RMS 0.000110297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032589545 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.77370 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723726 -1.198651 -0.543758 2 6 0 -1.623352 -1.545200 0.151395 3 6 0 -0.804817 -0.551882 0.868391 4 6 0 -1.205698 0.874517 0.741712 5 6 0 -2.435585 1.163027 -0.016010 6 6 0 -3.148045 0.194145 -0.622243 7 1 0 0.553668 -1.980572 1.698925 8 1 0 -3.332289 -1.936026 -1.065252 9 1 0 -1.297996 -2.582973 0.223065 10 6 0 0.250907 -0.948434 1.598996 11 6 0 -0.491773 1.880064 1.274780 12 1 0 -2.738221 2.209452 -0.066289 13 1 0 -4.054555 0.410069 -1.184769 14 1 0 0.426422 1.740061 1.827284 15 8 0 3.176719 -0.992888 -0.241946 16 8 0 2.023565 1.273787 -0.867157 17 16 0 2.296487 -0.106729 -0.891999 18 1 0 0.875765 -0.275959 2.168497 19 1 0 -0.768401 2.920358 1.181008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468742 1.473351 0.000000 4 C 2.873129 2.525458 1.487067 0.000000 5 C 2.437020 2.832356 2.526358 1.473093 0.000000 6 C 1.458111 2.438960 2.875633 2.469006 1.346793 7 H 4.047510 2.706254 2.139257 3.487572 4.664638 8 H 1.089049 2.133880 3.470295 3.960639 3.392509 9 H 2.130040 1.089938 2.187464 3.497392 3.922216 10 C 3.674567 2.442238 1.343722 2.485917 3.779385 11 C 4.215113 3.778213 2.485459 1.343493 2.441042 12 H 3.441418 3.922720 3.498092 2.187131 1.090469 13 H 2.184030 3.393989 3.962527 3.470306 2.134012 14 H 4.917449 4.219374 2.772801 2.142767 3.452794 15 O 5.911740 4.847725 4.156917 4.864192 6.016392 16 O 5.362305 4.720608 3.787471 3.629878 4.541007 17 S 5.149378 4.303836 3.593774 3.987123 4.977162 18 H 4.600437 3.453297 2.142607 2.773410 4.219928 19 H 4.874869 4.661786 3.486475 2.137679 2.701956 6 7 8 9 10 6 C 0.000000 7 H 4.880563 0.000000 8 H 2.183536 4.768996 0.000000 9 H 3.442326 2.443298 2.493322 0.000000 10 C 4.218088 1.080259 4.573057 2.638940 0.000000 11 C 3.673799 4.022108 5.301587 4.655619 2.942292 12 H 2.130377 5.613271 4.305326 5.012515 4.656211 13 H 1.088494 5.938567 2.457664 4.305685 5.303950 14 H 4.600745 3.725020 6.000691 4.922982 2.703872 15 O 6.446418 3.409236 6.628313 4.771548 3.457082 16 O 5.288777 4.397297 6.247185 5.205377 3.763309 17 S 5.459507 3.641646 5.921103 4.505047 3.331354 18 H 4.919378 1.797206 5.560637 3.719174 1.080278 19 H 4.043100 5.102471 5.933268 5.611129 4.022592 11 12 13 14 15 11 C 0.000000 12 H 2.636947 0.000000 13 H 4.572055 2.494296 0.000000 14 H 1.080714 3.717648 5.560620 0.000000 15 O 4.900218 6.728473 7.426205 4.394866 0.000000 16 O 3.358927 4.918482 6.147393 3.166748 2.618867 17 S 4.051748 5.603103 6.378756 3.781835 1.408068 18 H 2.705055 4.922645 6.001924 2.093483 3.408608 19 H 1.080522 2.437484 4.764164 1.799549 5.736048 16 17 18 19 16 O 0.000000 17 S 1.407454 0.000000 18 H 3.596437 3.378420 0.000000 19 H 3.834221 4.780601 3.727581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782376 0.5606726 0.5126155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0349832934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131106777820E-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 0.000019950 -0.000031113 -0.000018188 2 6 -0.000008476 -0.000000434 0.000033602 3 6 -0.000073054 -0.000003474 0.000105954 4 6 -0.000096091 -0.000001570 0.000056370 5 6 -0.000086512 -0.000035801 0.000022635 6 6 -0.000025373 -0.000041360 -0.000009349 7 1 -0.000013399 0.000003815 0.000018691 8 1 0.000009593 0.000000424 -0.000002766 9 1 0.000002205 0.000002532 0.000002806 10 6 -0.000163879 0.000034740 0.000180781 11 6 -0.000112426 0.000019130 0.000043908 12 1 -0.000009814 -0.000005315 0.000002612 13 1 -0.000000075 -0.000005483 -0.000002174 14 1 -0.000010907 0.000003476 0.000004756 15 8 -0.000212412 -0.000093354 -0.000155650 16 8 0.000386472 0.000059467 -0.000020182 17 16 0.000426836 0.000092849 -0.000283209 18 1 -0.000022513 0.000000875 0.000017759 19 1 -0.000010124 0.000000596 0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426836 RMS 0.000104594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035189762 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.04305 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722720 -1.200756 -0.545075 2 6 0 -1.624005 -1.545688 0.153484 3 6 0 -0.810360 -0.551421 0.874737 4 6 0 -1.211835 0.874569 0.745309 5 6 0 -2.440997 1.161078 -0.014389 6 6 0 -3.149990 0.191186 -0.623061 7 1 0 0.544541 -1.978572 1.713622 8 1 0 -3.327770 -1.938794 -1.069673 9 1 0 -1.296492 -2.582801 0.224989 10 6 0 0.241211 -0.946778 1.611869 11 6 0 -0.498955 1.881334 1.277423 12 1 0 -2.745911 2.206849 -0.064175 13 1 0 -4.055836 0.405610 -1.187233 14 1 0 0.418805 1.742667 1.830968 15 8 0 3.170093 -1.001857 -0.246888 16 8 0 2.041999 1.278910 -0.868137 17 16 0 2.305210 -0.103232 -0.900195 18 1 0 0.862551 -0.273359 2.184095 19 1 0 -0.776157 2.921303 1.181993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468729 1.473360 0.000000 4 C 2.873123 2.525428 1.487071 0.000000 5 C 2.437059 2.832356 2.526296 1.473115 0.000000 6 C 1.458130 2.438931 2.875540 2.468986 1.346790 7 H 4.047432 2.706291 2.139217 3.487535 4.664425 8 H 1.089031 2.133884 3.470286 3.960600 3.392521 9 H 2.130064 1.089945 2.187464 3.497328 3.922221 10 C 3.674480 2.442255 1.343680 2.485875 3.779155 11 C 4.214963 3.778023 2.485443 1.343473 2.441121 12 H 3.441449 3.922701 3.497994 2.187150 1.090453 13 H 2.184028 3.393949 3.962416 3.470300 2.134010 14 H 4.917164 4.219041 2.772736 2.142718 3.452833 15 O 5.903704 4.841428 4.159921 4.868955 6.018029 16 O 5.381046 4.739372 3.810994 3.654331 4.565087 17 S 5.158561 4.316207 3.613590 4.004171 4.990952 18 H 4.600283 3.453283 2.142514 2.773251 4.219522 19 H 4.874756 4.661619 3.486458 2.137670 2.702113 6 7 8 9 10 6 C 0.000000 7 H 4.880317 0.000000 8 H 2.183548 4.768973 0.000000 9 H 3.442331 2.443465 2.493389 0.000000 10 C 4.217834 1.080260 4.573007 2.639040 0.000000 11 C 3.673748 4.022193 5.301361 4.655339 2.942435 12 H 2.130383 5.612966 4.305339 5.012502 4.655898 13 H 1.088497 5.938245 2.457668 4.305688 5.303635 14 H 4.600615 3.725212 6.000309 4.922508 2.704193 15 O 6.442694 3.419224 6.616423 4.761557 3.469345 16 O 5.310363 4.418037 6.263278 5.220465 3.787738 17 S 5.470164 3.667273 5.926928 4.515147 3.358888 18 H 4.918984 1.797283 5.560527 3.719285 1.080277 19 H 4.043123 5.102515 5.933066 5.610861 4.022672 11 12 13 14 15 11 C 0.000000 12 H 2.637168 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080706 3.717857 5.560546 0.000000 15 O 4.908995 6.732628 7.421540 4.406754 0.000000 16 O 3.379762 4.942824 6.168311 3.183551 2.619246 17 S 4.067415 5.616870 6.387817 3.798042 1.407963 18 H 2.705264 4.922107 6.001448 2.094271 3.430034 19 H 1.080501 2.437891 4.764267 1.799524 5.745065 16 17 18 19 16 O 0.000000 17 S 1.407347 0.000000 18 H 3.621706 3.409259 0.000000 19 H 3.852595 4.793552 3.727658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704967 0.5581880 0.5108163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7688303790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131582842606E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018649 -0.000030707 -0.000014940 2 6 -0.000008427 -0.000001500 0.000033396 3 6 -0.000067184 -0.000004957 0.000100959 4 6 -0.000088190 -0.000002529 0.000050535 5 6 -0.000080090 -0.000034787 0.000019826 6 6 -0.000023684 -0.000040312 -0.000008245 7 1 -0.000013020 0.000003671 0.000017705 8 1 0.000009033 0.000000347 -0.000002237 9 1 0.000001993 0.000002320 0.000002877 10 6 -0.000157027 0.000032427 0.000169678 11 6 -0.000101242 0.000017211 0.000034431 12 1 -0.000009060 -0.000005096 0.000002259 13 1 -0.000000062 -0.000005301 -0.000001925 14 1 -0.000009812 0.000003223 0.000003790 15 8 -0.000213347 -0.000079973 -0.000158576 16 8 0.000372789 0.000052182 -0.000011277 17 16 0.000399353 0.000092823 -0.000255429 18 1 -0.000021683 0.000000581 0.000016389 19 1 -0.000008992 0.000000376 0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399353 RMS 0.000098958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038039688 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.31239 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721749 -1.202951 -0.546242 2 6 0 -1.624676 -1.546262 0.155678 3 6 0 -0.815864 -0.551029 0.881040 4 6 0 -1.217815 0.874561 0.748699 5 6 0 -2.446304 1.159060 -0.012879 6 6 0 -3.151919 0.188139 -0.623829 7 1 0 0.535325 -1.976642 1.728376 8 1 0 -3.323336 -1.941662 -1.073831 9 1 0 -1.295040 -2.582714 0.227094 10 6 0 0.231508 -0.945180 1.624696 11 6 0 -0.505805 1.882562 1.279589 12 1 0 -2.753456 2.204179 -0.062245 13 1 0 -4.057135 0.401051 -1.189588 14 1 0 0.411582 1.745240 1.834072 15 8 0 3.163060 -1.010843 -0.252192 16 8 0 2.060776 1.284191 -0.868711 17 16 0 2.313719 -0.099579 -0.908169 18 1 0 0.849314 -0.270812 2.199620 19 1 0 -0.783482 2.922217 1.182353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468711 1.473369 0.000000 4 C 2.873108 2.525390 1.487073 0.000000 5 C 2.437097 2.832358 2.526228 1.473135 0.000000 6 C 1.458149 2.438903 2.875439 2.468961 1.346788 7 H 4.047347 2.706328 2.139174 3.487496 4.664194 8 H 1.089014 2.133888 3.470273 3.960549 3.392533 9 H 2.130092 1.089951 2.187465 3.497255 3.922228 10 C 3.674390 2.442280 1.343640 2.485833 3.778910 11 C 4.214791 3.777815 2.485426 1.343454 2.441202 12 H 3.441482 3.922683 3.497888 2.187169 1.090437 13 H 2.184027 3.393910 3.962296 3.470289 2.134009 14 H 4.916858 4.218690 2.772679 2.142674 3.452876 15 O 5.895281 4.834817 4.162629 4.873253 6.019195 16 O 5.400222 4.758508 3.834673 3.678718 4.589322 17 S 5.167626 4.328466 3.633093 4.020683 5.004352 18 H 4.600123 3.453274 2.142427 2.773098 4.219098 19 H 4.874621 4.661435 3.486441 2.137661 2.702273 6 7 8 9 10 6 C 0.000000 7 H 4.880053 0.000000 8 H 2.183561 4.768947 0.000000 9 H 3.442339 2.443647 2.493459 0.000000 10 C 4.217565 1.080263 4.572958 2.639159 0.000000 11 C 3.673689 4.022290 5.301109 4.655033 2.942593 12 H 2.130391 5.612635 4.305353 5.012488 4.655560 13 H 1.088499 5.937898 2.457674 4.305695 5.303300 14 H 4.600476 3.725438 5.999897 4.922005 2.704557 15 O 6.438527 3.429345 6.604154 4.751332 3.481525 16 O 5.332305 4.439019 6.279878 5.235957 3.812269 17 S 5.480587 3.692888 5.932715 4.525254 3.386155 18 H 4.918574 1.797364 5.560417 3.719410 1.080275 19 H 4.043138 5.102569 5.932835 5.610568 4.022764 11 12 13 14 15 11 C 0.000000 12 H 2.637402 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080698 3.718079 5.560467 0.000000 15 O 4.917185 6.736290 7.416426 4.418045 0.000000 16 O 3.400085 4.967252 6.189647 3.199601 2.619600 17 S 4.082264 5.630200 6.396687 3.813315 1.407866 18 H 2.705517 4.921541 6.000948 2.095161 3.451441 19 H 1.080482 2.438319 4.764366 1.799497 5.753440 16 17 18 19 16 O 0.000000 17 S 1.407251 0.000000 18 H 3.646962 3.439790 0.000000 19 H 3.870374 4.805641 3.727773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629669 0.5557730 0.5090410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5087880476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000417 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132032308878E-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 0.000017324 -0.000030319 -0.000011766 2 6 -0.000008103 -0.000002401 0.000032916 3 6 -0.000061324 -0.000005845 0.000095399 4 6 -0.000080731 -0.000003104 0.000044948 5 6 -0.000074165 -0.000033746 0.000017204 6 6 -0.000022271 -0.000039410 -0.000007038 7 1 -0.000012499 0.000003596 0.000016615 8 1 0.000008459 0.000000238 -0.000001725 9 1 0.000001822 0.000002141 0.000002911 10 6 -0.000148976 0.000030696 0.000157790 11 6 -0.000091272 0.000015594 0.000025941 12 1 -0.000008363 -0.000004897 0.000001927 13 1 -0.000000078 -0.000005150 -0.000001666 14 1 -0.000008840 0.000003010 0.000002915 15 8 -0.000213617 -0.000067106 -0.000161297 16 8 0.000360008 0.000043649 -0.000002912 17 16 0.000371339 0.000092507 -0.000227179 18 1 -0.000020700 0.000000385 0.000014965 19 1 -0.000008011 0.000000161 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371339 RMS 0.000093422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041208779 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.58174 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720813 -1.205250 -0.547243 2 6 0 -1.625347 -1.546915 0.157970 3 6 0 -0.821298 -0.550684 0.887263 4 6 0 -1.223644 0.874509 0.751870 5 6 0 -2.451525 1.156968 -0.011482 6 6 0 -3.153848 0.184989 -0.624535 7 1 0 0.526117 -1.974731 1.743089 8 1 0 -3.318997 -1.944653 -1.077688 9 1 0 -1.293609 -2.582705 0.229370 10 6 0 0.221869 -0.943596 1.637391 11 6 0 -0.512355 1.883767 1.281288 12 1 0 -2.760883 2.201436 -0.060504 13 1 0 -4.058479 0.396361 -1.191809 14 1 0 0.404720 1.747813 1.836608 15 8 0 3.155608 -1.019871 -0.257890 16 8 0 2.079959 1.289619 -0.868852 17 16 0 2.321974 -0.095781 -0.915875 18 1 0 0.836140 -0.268262 2.214960 19 1 0 -0.790440 2.923112 1.182122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468688 1.473377 0.000000 4 C 2.873083 2.525347 1.487074 0.000000 5 C 2.437135 2.832361 2.526155 1.473154 0.000000 6 C 1.458169 2.438877 2.875333 2.468931 1.346787 7 H 4.047255 2.706367 2.139129 3.487455 4.663948 8 H 1.088997 2.133893 3.470257 3.960488 3.392544 9 H 2.130122 1.089958 2.187466 3.497174 3.922236 10 C 3.674298 2.442312 1.343603 2.485791 3.778649 11 C 4.214598 3.777589 2.485408 1.343435 2.441285 12 H 3.441515 3.922666 3.497773 2.187188 1.090421 13 H 2.184027 3.393871 3.962168 3.470275 2.134009 14 H 4.916531 4.218320 2.772627 2.142634 3.452922 15 O 5.886461 4.827861 4.165008 4.877104 6.019908 16 O 5.419890 4.778031 3.858490 3.703086 4.613787 17 S 5.176535 4.340539 3.652178 4.036613 5.017331 18 H 4.599960 3.453271 2.142345 2.772953 4.218658 19 H 4.874465 4.661234 3.486424 2.137652 2.702436 6 7 8 9 10 6 C 0.000000 7 H 4.879771 0.000000 8 H 2.183574 4.768919 0.000000 9 H 3.442349 2.443845 2.493533 0.000000 10 C 4.217283 1.080268 4.572910 2.639294 0.000000 11 C 3.673621 4.022399 5.300831 4.654703 2.942767 12 H 2.130402 5.612280 4.305370 5.012477 4.655200 13 H 1.088502 5.937526 2.457683 4.305704 5.302946 14 H 4.600331 3.725696 5.999458 4.921475 2.704959 15 O 6.433922 3.439462 6.591495 4.740823 3.493528 16 O 5.354683 4.460116 6.297051 5.251851 3.836796 17 S 5.490750 3.718285 5.938440 4.535286 3.412976 18 H 4.918148 1.797446 5.560305 3.719549 1.080274 19 H 4.043146 5.102633 5.932578 5.610252 4.022868 11 12 13 14 15 11 C 0.000000 12 H 2.637650 0.000000 13 H 4.572043 2.494374 0.000000 14 H 1.080690 3.718313 5.560384 0.000000 15 O 4.924849 6.739485 7.410869 4.428813 0.000000 16 O 3.419972 4.991852 6.211492 3.214947 2.619931 17 S 4.096287 5.643076 6.405352 3.827645 1.407776 18 H 2.705811 4.920948 6.000425 2.096147 3.472727 19 H 1.080464 2.438767 4.764462 1.799468 5.761254 16 17 18 19 16 O 0.000000 17 S 1.407166 0.000000 18 H 3.672053 3.469811 0.000000 19 H 3.887671 4.816891 3.727920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556769 0.5534316 0.5072895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2552270399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 0.000053 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132455623862E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015989 -0.000029931 -0.000008692 2 6 -0.000007520 -0.000003142 0.000032179 3 6 -0.000055544 -0.000006190 0.000089334 4 6 -0.000073706 -0.000003334 0.000039616 5 6 -0.000068700 -0.000032675 0.000014768 6 6 -0.000021110 -0.000038626 -0.000005751 7 1 -0.000011850 0.000003574 0.000015446 8 1 0.000007869 0.000000101 -0.000001239 9 1 0.000001687 0.000001995 0.000002915 10 6 -0.000139873 0.000029461 0.000145368 11 6 -0.000082406 0.000014268 0.000018339 12 1 -0.000007723 -0.000004718 0.000001617 13 1 -0.000000115 -0.000005027 -0.000001399 14 1 -0.000007985 0.000002837 0.000002123 15 8 -0.000213263 -0.000054682 -0.000163764 16 8 0.000347890 0.000033679 0.000005069 17 16 0.000343108 0.000092176 -0.000198886 18 1 -0.000019585 0.000000276 0.000013525 19 1 -0.000007162 -0.000000040 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347890 RMS 0.000088044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044769210 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.85107 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719916 -1.207664 -0.548061 2 6 0 -1.625995 -1.547641 0.160351 3 6 0 -0.826630 -0.550364 0.893367 4 6 0 -1.229328 0.874426 0.754809 5 6 0 -2.456678 1.154799 -0.010201 6 6 0 -3.155794 0.181717 -0.625165 7 1 0 0.517014 -1.972789 1.757658 8 1 0 -3.314761 -1.947793 -1.081208 9 1 0 -1.292164 -2.582761 0.231808 10 6 0 0.212368 -0.941980 1.649869 11 6 0 -0.518641 1.884972 1.282527 12 1 0 -2.768223 2.198612 -0.058957 13 1 0 -4.059897 0.391510 -1.193871 14 1 0 0.398188 1.750420 1.838581 15 8 0 3.147725 -1.028967 -0.264012 16 8 0 2.099597 1.295180 -0.868518 17 16 0 2.329934 -0.091850 -0.923274 18 1 0 0.823116 -0.265653 2.230002 19 1 0 -0.797093 2.924005 1.181330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873051 2.525299 1.487075 0.000000 5 C 2.437173 2.832367 2.526078 1.473173 0.000000 6 C 1.458189 2.438852 2.875220 2.468896 1.346785 7 H 4.047156 2.706406 2.139082 3.487413 4.663687 8 H 1.088980 2.133898 3.470238 3.960418 3.392556 9 H 2.130156 1.089965 2.187469 3.497088 3.922246 10 C 3.674204 2.442349 1.343568 2.485750 3.778376 11 C 4.214387 3.777347 2.485390 1.343416 2.441370 12 H 3.441550 3.922651 3.497652 2.187208 1.090405 13 H 2.184027 3.393833 3.962033 3.470257 2.134009 14 H 4.916186 4.217935 2.772582 2.142599 3.452972 15 O 5.877230 4.820531 4.167024 4.880522 6.020182 16 O 5.440094 4.797941 3.882406 3.727461 4.638540 17 S 5.185249 4.352350 3.670738 4.051913 5.029860 18 H 4.599792 3.453273 2.142269 2.772815 4.218204 19 H 4.874292 4.661018 3.486407 2.137643 2.702603 6 7 8 9 10 6 C 0.000000 7 H 4.879474 0.000000 8 H 2.183589 4.768887 0.000000 9 H 3.442363 2.444056 2.493611 0.000000 10 C 4.216989 1.080275 4.572863 2.639446 0.000000 11 C 3.673547 4.022518 5.300530 4.654352 2.942953 12 H 2.130415 5.611903 4.305389 5.012467 4.654818 13 H 1.088504 5.937133 2.457693 4.305717 5.302575 14 H 4.600180 3.725983 5.998994 4.920920 2.705394 15 O 6.428884 3.449433 6.578433 4.729982 3.505257 16 O 5.377560 4.481181 6.314853 5.268129 3.861191 17 S 5.500630 3.743261 5.944077 4.545156 3.439168 18 H 4.917707 1.797531 5.560192 3.719701 1.080271 19 H 4.043147 5.102707 5.932297 5.609916 4.022982 11 12 13 14 15 11 C 0.000000 12 H 2.637910 0.000000 13 H 4.572032 2.494408 0.000000 14 H 1.080682 3.718559 5.560298 0.000000 15 O 4.932045 6.742237 7.404878 4.439127 0.000000 16 O 3.439479 5.016696 6.233926 3.229616 2.620241 17 S 4.109473 5.655481 6.413798 3.841021 1.407692 18 H 2.706143 4.920330 5.999882 2.097218 3.493789 19 H 1.080447 2.439234 4.764557 1.799437 5.768586 16 17 18 19 16 O 0.000000 17 S 1.407092 0.000000 18 H 3.696813 3.499123 0.000000 19 H 3.904581 4.827322 3.728097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486572 0.5511687 0.5055621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0086284059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853401453E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014660 -0.000029519 -0.000005768 2 6 -0.000006705 -0.000003727 0.000031215 3 6 -0.000049906 -0.000006064 0.000082902 4 6 -0.000067111 -0.000003264 0.000034529 5 6 -0.000063673 -0.000031583 0.000012522 6 6 -0.000020160 -0.000037945 -0.000004416 7 1 -0.000011090 0.000003595 0.000014223 8 1 0.000007269 -0.000000059 -0.000000784 9 1 0.000001586 0.000001883 0.000002887 10 6 -0.000129946 0.000028647 0.000132704 11 6 -0.000074536 0.000013222 0.000011532 12 1 -0.000007137 -0.000004557 0.000001333 13 1 -0.000000172 -0.000004929 -0.000001125 14 1 -0.000007232 0.000002700 0.000001406 15 8 -0.000212403 -0.000042558 -0.000165992 16 8 0.000336219 0.000022134 0.000012794 17 16 0.000315130 0.000092004 -0.000170962 18 1 -0.000018356 0.000000241 0.000012087 19 1 -0.000006437 -0.000000219 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336219 RMS 0.000082906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048841440 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.12041 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766761 -1.137059 -0.432115 2 6 0 -1.612339 -1.553208 0.144090 3 6 0 -0.632350 -0.604114 0.661397 4 6 0 -0.931542 0.813310 0.528743 5 6 0 -2.174992 1.198154 -0.124417 6 6 0 -3.057730 0.272384 -0.573576 7 1 0 0.849613 -2.091632 1.129553 8 1 0 -3.505429 -1.847321 -0.804233 9 1 0 -1.384541 -2.612411 0.255777 10 6 0 0.594731 -1.039460 1.109301 11 6 0 0.011975 1.761112 0.853781 12 1 0 -2.372398 2.265635 -0.228677 13 1 0 -3.994801 0.555741 -1.047363 14 1 0 0.818601 1.591527 1.558988 15 8 0 3.206461 -0.647112 -0.148246 16 8 0 1.399108 1.190496 -0.523063 17 16 0 1.930223 -0.169382 -0.579466 18 1 0 1.197644 -0.471182 1.810821 19 1 0 -0.093133 2.798823 0.557657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355685 0.000000 3 C 2.456727 1.459029 0.000000 4 C 2.845209 2.492358 1.454717 0.000000 5 C 2.428598 2.821111 2.499084 1.456329 0.000000 6 C 1.446100 2.436593 2.859349 2.455277 1.355736 7 H 4.053169 2.705965 2.151301 3.460083 4.641484 8 H 1.090217 2.137664 3.456619 3.934549 3.392216 9 H 2.135507 1.089164 2.182562 3.466307 3.910214 10 C 3.699340 2.463073 1.376907 2.469679 3.768335 11 C 4.215957 3.758560 2.458954 1.376300 2.461020 12 H 3.431506 3.911548 3.472097 2.181513 1.090575 13 H 2.179951 3.397551 3.946036 3.454564 2.139212 14 H 4.925900 4.219095 2.780605 2.174862 3.456906 15 O 6.000001 4.911956 3.923499 4.440069 5.689079 16 O 4.772866 4.128174 2.958106 2.584665 3.596271 17 S 4.797892 3.871466 2.880193 3.222345 4.350864 18 H 4.603331 3.441624 2.165115 2.797691 4.231608 19 H 4.859948 4.628088 3.446954 2.155464 2.713209 6 7 8 9 10 6 C 0.000000 7 H 4.874070 0.000000 8 H 2.178712 4.771332 0.000000 9 H 3.436486 2.454820 2.491415 0.000000 10 C 4.230069 1.082793 4.596255 2.668370 0.000000 11 C 3.698208 3.952382 5.304896 4.629856 2.871950 12 H 2.135810 5.586763 4.304815 5.000589 4.638717 13 H 1.087597 5.934299 2.464407 4.306834 5.315983 14 H 4.616699 3.708239 6.008970 4.921919 2.678512 15 O 6.345587 3.045348 6.849839 5.010283 2.925149 16 O 4.550702 3.715569 5.775973 4.776756 2.878253 17 S 5.007481 2.789894 5.693181 4.201628 2.322177 18 H 4.934212 1.791957 5.554382 3.697391 1.085622 19 H 4.056035 5.013221 5.923272 5.571384 3.938259 11 12 13 14 15 11 C 0.000000 12 H 2.666738 0.000000 13 H 4.595816 2.495231 0.000000 14 H 1.084768 3.719226 5.570885 0.000000 15 O 4.124117 6.293984 7.356185 3.691616 0.000000 16 O 2.036035 3.932791 5.456378 2.198352 2.604577 17 S 3.075821 4.956300 5.987541 2.984876 1.429322 18 H 2.702752 4.939121 6.015420 2.112312 2.811449 19 H 1.084243 2.469344 4.778129 1.814246 4.822872 16 17 18 19 16 O 0.000000 17 S 1.461004 0.000000 18 H 2.872069 2.518179 0.000000 19 H 2.445701 3.767925 3.732219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0255693 0.6935172 0.5933623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6734473949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.021080 -0.003764 -0.018004 Rot= 0.999996 -0.000245 -0.001395 0.002336 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392973951301E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.32D-07 Max=6.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.64D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-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 -0.000165945 0.000288839 0.000019914 2 6 0.000274303 0.000152730 0.000265415 3 6 -0.000465159 0.000352009 -0.000539834 4 6 -0.000265316 -0.000783981 -0.000504212 5 6 0.000491917 0.000000472 0.000221254 6 6 -0.000017012 -0.000264034 0.000086487 7 1 0.000047716 0.000022715 -0.000089143 8 1 0.000005640 0.000003508 0.000008772 9 1 0.000003994 0.000008822 0.000009799 10 6 0.001732021 0.000545167 -0.001647339 11 6 0.002668148 -0.000545280 -0.001961508 12 1 0.000025468 -0.000005472 0.000006388 13 1 0.000005718 0.000012048 0.000018235 14 1 -0.000191081 0.000056452 0.000062933 15 8 -0.000129569 0.000377903 0.000187184 16 8 -0.002326154 0.001084808 0.002106614 17 16 -0.001725272 -0.001116585 0.001874363 18 1 -0.000119504 -0.000119047 0.000042657 19 1 0.000150086 -0.000071074 -0.000167981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668148 RMS 0.000822846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006284 at pt 30 Maximum DWI gradient std dev = 0.087468011 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.26927 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767348 -1.135632 -0.431728 2 6 0 -1.611276 -1.552081 0.145539 3 6 0 -0.633505 -0.602399 0.658234 4 6 0 -0.931259 0.809521 0.525554 5 6 0 -2.172340 1.197670 -0.123223 6 6 0 -3.057599 0.271382 -0.572783 7 1 0 0.855449 -2.088441 1.118831 8 1 0 -3.504929 -1.847284 -0.803512 9 1 0 -1.384078 -2.611329 0.256931 10 6 0 0.605645 -1.034881 1.095807 11 6 0 0.029439 1.755448 0.838081 12 1 0 -2.370099 2.264994 -0.227554 13 1 0 -3.994376 0.556961 -1.045656 14 1 0 0.814932 1.590847 1.568875 15 8 0 3.205876 -0.645072 -0.147161 16 8 0 1.386225 1.195064 -0.510630 17 16 0 1.924806 -0.171695 -0.573969 18 1 0 1.193220 -0.475129 1.817365 19 1 0 -0.075261 2.792024 0.536037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357635 0.000000 3 C 2.454718 1.456292 0.000000 4 C 2.840991 2.486764 1.449061 0.000000 5 C 2.427655 2.819247 2.493779 1.453222 0.000000 6 C 1.443548 2.435745 2.855718 2.453010 1.357864 7 H 4.054224 2.705496 2.153475 3.455790 4.637750 8 H 1.090274 2.138637 3.454203 3.930497 3.392688 9 H 2.136673 1.089052 2.181789 3.461130 3.908241 10 C 3.704132 2.466828 1.383476 2.467607 3.766633 11 C 4.218149 3.756502 2.455868 1.383977 2.466385 12 H 3.429833 3.909613 3.467322 2.180787 1.090493 13 H 2.178847 3.397965 3.942436 3.451836 2.140374 14 H 4.926341 4.217862 2.781648 2.179030 3.455660 15 O 6.000086 4.910528 3.923179 4.436696 5.685198 16 O 4.763459 4.118540 2.945578 2.567695 3.579592 17 S 4.792257 3.863552 2.872071 3.213852 4.343379 18 H 4.602258 3.438025 2.167189 2.798662 4.229791 19 H 4.859052 4.624184 3.442191 2.159436 2.715572 6 7 8 9 10 6 C 0.000000 7 H 4.872603 0.000000 8 H 2.177633 4.771421 0.000000 9 H 3.434985 2.455965 2.491248 0.000000 10 C 4.232005 1.083014 4.600460 2.673555 0.000000 11 C 3.704429 3.941649 5.307190 4.626501 2.860835 12 H 2.136897 5.582948 4.304695 4.998549 4.636325 13 H 1.087527 5.933292 2.465479 4.306791 5.317896 14 H 4.617811 3.706931 6.009174 4.920887 2.676199 15 O 6.344459 3.034890 6.849162 5.009704 2.908285 16 O 4.539232 3.703818 5.767587 4.769943 2.857026 17 S 5.002067 2.771825 5.687031 4.194154 2.296395 18 H 4.933512 1.790199 5.551973 3.693341 1.085915 19 H 4.059244 5.002480 5.922854 5.566609 3.927109 11 12 13 14 15 11 C 0.000000 12 H 2.674509 0.000000 13 H 4.601730 2.494983 0.000000 14 H 1.085428 3.718340 5.570829 0.000000 15 O 4.101579 6.290186 7.354984 3.696041 0.000000 16 O 1.993470 3.915974 5.444657 2.192569 2.613300 17 S 3.049621 4.950118 5.982486 2.988336 1.430870 18 H 2.699789 4.938340 6.014420 2.114972 2.817628 19 H 1.084750 2.475301 4.780870 1.817148 4.800651 16 17 18 19 16 O 0.000000 17 S 1.470412 0.000000 18 H 2.871647 2.519081 0.000000 19 H 2.404524 3.743797 3.731640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0387146 0.6959000 0.5946126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9894472114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000203 -0.000076 -0.000118 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465896169925E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-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=5.58D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=2.00D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.24D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321448 0.000591783 0.000059683 2 6 0.000519149 0.000381984 0.000580137 3 6 -0.000813829 0.000669301 -0.001182725 4 6 -0.000326521 -0.001544025 -0.001154302 5 6 0.001011029 -0.000078273 0.000507959 6 6 -0.000020934 -0.000521051 0.000223785 7 1 0.000135643 0.000073620 -0.000247428 8 1 0.000016489 0.000003475 0.000015748 9 1 0.000012145 0.000025810 0.000026117 10 6 0.003927544 0.001450538 -0.004150310 11 6 0.006218762 -0.001642399 -0.004962654 12 1 0.000060263 -0.000016392 0.000024930 13 1 0.000012305 0.000031144 0.000040178 14 1 -0.000300102 0.000064747 0.000186393 15 8 -0.000242934 0.000823528 0.000464510 16 8 -0.005743778 0.002480497 0.005338150 17 16 -0.004351383 -0.002432006 0.004596290 18 1 -0.000221585 -0.000200932 0.000140456 19 1 0.000429186 -0.000161349 -0.000506916 ------------------------------------------------------------------- Cartesian Forces: Max 0.006218762 RMS 0.001987991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005336 at pt 68 Maximum DWI gradient std dev = 0.037669359 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.53850 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768124 -1.134051 -0.431490 2 6 0 -1.610085 -1.550908 0.147126 3 6 0 -0.635300 -0.600571 0.654944 4 6 0 -0.931605 0.805406 0.522311 5 6 0 -2.169692 1.197233 -0.121777 6 6 0 -3.057595 0.270060 -0.572082 7 1 0 0.860283 -2.085487 1.109769 8 1 0 -3.504299 -1.847333 -0.803088 9 1 0 -1.383565 -2.610249 0.257848 10 6 0 0.616780 -1.030278 1.082906 11 6 0 0.047469 1.749957 0.822493 12 1 0 -2.367973 2.264317 -0.226557 13 1 0 -3.993866 0.558124 -1.044326 14 1 0 0.809675 1.591356 1.579783 15 8 0 3.205543 -0.643392 -0.146065 16 8 0 1.373112 1.200685 -0.498373 17 16 0 1.919814 -0.174343 -0.568813 18 1 0 1.187423 -0.479916 1.825354 19 1 0 -0.059322 2.785892 0.516752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360007 0.000000 3 C 2.452321 1.453006 0.000000 4 C 2.836200 2.480587 1.442969 0.000000 5 C 2.426711 2.817401 2.487922 1.449565 0.000000 6 C 1.440516 2.434845 2.851510 2.450331 1.360439 7 H 4.055373 2.704658 2.156063 3.451555 4.633973 8 H 1.090326 2.139818 3.451294 3.925870 3.393338 9 H 2.138072 1.088933 2.180915 3.455562 3.906281 10 C 3.709681 2.470965 1.391223 2.466069 3.765301 11 C 4.221083 3.754906 2.453412 1.393152 2.472439 12 H 3.427977 3.907682 3.462194 2.179995 1.090396 13 H 2.177490 3.398526 3.938281 3.448614 2.141767 14 H 4.926836 4.216820 2.783491 2.183580 3.453588 15 O 6.000576 4.909157 3.923713 4.434155 5.681694 16 O 4.754503 4.109428 2.934004 2.551423 3.562765 17 S 4.787135 3.855864 2.864936 3.206407 4.336487 18 H 4.600824 3.433587 2.169500 2.800045 4.227809 19 H 4.858263 4.620533 3.437875 2.164078 2.717576 6 7 8 9 10 6 C 0.000000 7 H 4.871036 0.000000 8 H 2.176296 4.771301 0.000000 9 H 3.433270 2.456827 2.491012 0.000000 10 C 4.234489 1.083273 4.605197 2.679255 0.000000 11 C 3.711651 3.931135 5.310185 4.623644 2.849849 12 H 2.138230 5.579265 4.304567 4.996510 4.634415 13 H 1.087473 5.932247 2.466595 4.306729 5.320356 14 H 4.618671 3.707108 6.009412 4.920498 2.675269 15 O 6.343720 3.026054 6.848586 5.009150 2.891668 16 O 4.527986 3.694325 5.759548 4.763859 2.837195 17 S 4.997210 2.755488 5.681089 4.186803 2.271277 18 H 4.932579 1.787998 5.548944 3.688545 1.086168 19 H 4.062587 4.992763 5.922552 5.562283 3.916734 11 12 13 14 15 11 C 0.000000 12 H 2.683176 0.000000 13 H 4.608456 2.494668 0.000000 14 H 1.086094 3.716610 5.570236 0.000000 15 O 4.079174 6.286918 7.354046 3.703084 0.000000 16 O 1.950312 3.898835 5.432807 2.188336 2.623461 17 S 3.023961 4.944626 5.977811 2.994422 1.432419 18 H 2.697696 4.937813 6.013180 2.119710 2.825956 19 H 1.085377 2.480810 4.783362 1.819920 4.781074 16 17 18 19 16 O 0.000000 17 S 1.481400 0.000000 18 H 2.873779 2.522262 0.000000 19 H 2.365424 3.722691 3.732602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510405 0.6981153 0.5957392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2773090468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000142 -0.000069 -0.000058 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613295159889E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.53D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.75D-09 Max=7.23D-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 -0.000595578 0.001045639 0.000067621 2 6 0.000870428 0.000714143 0.001047891 3 6 -0.001437383 0.001090813 -0.002083976 4 6 -0.000587832 -0.002622361 -0.002028339 5 6 0.001687813 -0.000183743 0.000992308 6 6 -0.000064774 -0.000971966 0.000378545 7 1 0.000223113 0.000137771 -0.000415985 8 1 0.000036209 0.000000274 0.000015785 9 1 0.000025481 0.000049621 0.000039425 10 6 0.006904684 0.002727083 -0.007359071 11 6 0.011216858 -0.003125690 -0.009107677 12 1 0.000103251 -0.000033253 0.000045686 13 1 0.000025011 0.000056314 0.000055790 14 1 -0.000468744 0.000105229 0.000417527 15 8 -0.000234664 0.001240477 0.000867750 16 8 -0.010521245 0.004965985 0.009669384 17 16 -0.007531516 -0.004591428 0.007934532 18 1 -0.000388351 -0.000325506 0.000336676 19 1 0.000737241 -0.000279402 -0.000873871 ------------------------------------------------------------------- Cartesian Forces: Max 0.011216858 RMS 0.003578471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005508 at pt 68 Maximum DWI gradient std dev = 0.016055005 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 0.80778 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769076 -1.132345 -0.431375 2 6 0 -1.608774 -1.549716 0.148830 3 6 0 -0.637591 -0.598785 0.651538 4 6 0 -0.932476 0.801140 0.519000 5 6 0 -2.167053 1.196864 -0.120104 6 6 0 -3.057699 0.268464 -0.571455 7 1 0 0.864442 -2.082727 1.101881 8 1 0 -3.503562 -1.847454 -0.802905 9 1 0 -1.383041 -2.609212 0.258548 10 6 0 0.628028 -1.025694 1.070608 11 6 0 0.065948 1.744619 0.807007 12 1 0 -2.366007 2.263636 -0.225671 13 1 0 -3.993279 0.559246 -1.043340 14 1 0 0.803110 1.592871 1.591076 15 8 0 3.205406 -0.641990 -0.144952 16 8 0 1.359856 1.207212 -0.486261 17 16 0 1.915178 -0.177281 -0.563959 18 1 0 1.180603 -0.485311 1.834175 19 1 0 -0.045075 2.780397 0.499646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362769 0.000000 3 C 2.449615 1.449200 0.000000 4 C 2.831020 2.474051 1.436773 0.000000 5 C 2.425806 2.815618 2.481742 1.445417 0.000000 6 C 1.437077 2.433922 2.846886 2.447326 1.363413 7 H 4.056668 2.703554 2.158934 3.447515 4.630219 8 H 1.090361 2.141185 3.447952 3.920837 3.394164 9 H 2.139679 1.088818 2.179897 3.449833 3.904391 10 C 3.715863 2.475390 1.399879 2.465110 3.764311 11 C 4.224674 3.753736 2.451669 1.403550 2.479085 12 H 3.425998 3.905805 3.456932 2.179091 1.090288 13 H 2.175926 3.399244 3.933738 3.444986 2.143367 14 H 4.927232 4.215817 2.785984 2.188252 3.450627 15 O 6.001410 4.907810 3.924906 4.432328 5.678496 16 O 4.746010 4.100824 2.923355 2.535790 3.545880 17 S 4.782464 3.848361 2.858623 3.199882 4.330115 18 H 4.599058 3.428406 2.171943 2.801740 4.225603 19 H 4.857626 4.617154 3.434097 2.169173 2.719275 6 7 8 9 10 6 C 0.000000 7 H 4.869429 0.000000 8 H 2.174735 4.771062 0.000000 9 H 3.431385 2.457555 2.490697 0.000000 10 C 4.237428 1.083600 4.610355 2.685399 0.000000 11 C 3.719726 3.920857 5.313775 4.621279 2.839023 12 H 2.139793 5.575757 4.304450 4.994531 4.632955 13 H 1.087447 5.931227 2.467760 4.306668 5.323278 14 H 4.619138 3.708516 6.009526 4.920609 2.675523 15 O 6.343289 3.018348 6.848087 5.008654 2.875360 16 O 4.517001 3.686642 5.751877 4.758500 2.818738 17 S 4.992820 2.740400 5.675326 4.179600 2.246858 18 H 4.931372 1.785483 5.545361 3.683181 1.086456 19 H 4.066075 4.983963 5.922397 5.558432 3.907095 11 12 13 14 15 11 C 0.000000 12 H 2.692621 0.000000 13 H 4.615866 2.494302 0.000000 14 H 1.086830 3.714000 5.569010 0.000000 15 O 4.056887 6.284093 7.353308 3.712065 0.000000 16 O 1.906711 3.881493 5.420909 2.184954 2.634786 17 S 2.998817 4.939743 5.973453 3.002384 1.433949 18 H 2.696316 4.937420 6.011676 2.126133 2.835723 19 H 1.086109 2.485931 4.785670 1.822321 4.763808 16 17 18 19 16 O 0.000000 17 S 1.493734 0.000000 18 H 2.877706 2.526961 0.000000 19 H 2.328251 3.704282 3.734716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0625828 0.7001837 0.5967513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5415333958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856458839439E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.30D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=8.90D-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 -0.001001730 0.001641658 0.000041037 2 6 0.001331871 0.001107974 0.001662278 3 6 -0.002322810 0.001486556 -0.003231495 4 6 -0.001063864 -0.003881526 -0.003137472 5 6 0.002488796 -0.000271341 0.001669045 6 6 -0.000154280 -0.001625102 0.000549162 7 1 0.000308541 0.000205133 -0.000585305 8 1 0.000063954 -0.000006666 0.000008333 9 1 0.000040689 0.000075845 0.000046705 10 6 0.010514695 0.004249459 -0.011010119 11 6 0.017452650 -0.004893056 -0.014151617 12 1 0.000150663 -0.000053361 0.000064557 13 1 0.000044510 0.000086594 0.000062526 14 1 -0.000712059 0.000195843 0.000711353 15 8 -0.000104442 0.001619416 0.001379252 16 8 -0.016424719 0.008601987 0.014876161 17 16 -0.011035425 -0.007640729 0.011668596 18 1 -0.000619172 -0.000495871 0.000605784 19 1 0.001042132 -0.000402811 -0.001228783 ------------------------------------------------------------------- Cartesian Forces: Max 0.017452650 RMS 0.005517882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003954 at pt 69 Maximum DWI gradient std dev = 0.008314749 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.07709 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770172 -1.130562 -0.431343 2 6 0 -1.607374 -1.548535 0.150626 3 6 0 -0.640146 -0.597211 0.648035 4 6 0 -0.933674 0.796959 0.515602 5 6 0 -2.164440 1.196574 -0.118254 6 6 0 -3.057881 0.266667 -0.570870 7 1 0 0.868219 -2.080131 1.094680 8 1 0 -3.502743 -1.847633 -0.802896 9 1 0 -1.382542 -2.608249 0.259064 10 6 0 0.639263 -1.021156 1.058830 11 6 0 0.084731 1.739351 0.791574 12 1 0 -2.364166 2.262974 -0.224893 13 1 0 -3.992628 0.560353 -1.042633 14 1 0 0.795511 1.595245 1.602161 15 8 0 3.205418 -0.640775 -0.143818 16 8 0 1.346505 1.214505 -0.474232 17 16 0 1.910798 -0.180470 -0.559333 18 1 0 1.173107 -0.491128 1.843270 19 1 0 -0.032214 2.775419 0.484399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365829 0.000000 3 C 2.446739 1.444978 0.000000 4 C 2.825733 2.467473 1.430877 0.000000 5 C 2.424974 2.813937 2.475547 1.440919 0.000000 6 C 1.433351 2.432999 2.842087 2.444153 1.366684 7 H 4.058117 2.702294 2.161876 3.443806 4.626556 8 H 1.090368 2.142682 3.444302 3.915663 3.395142 9 H 2.141433 1.088716 2.178698 3.444233 3.902616 10 C 3.722476 2.479988 1.409031 2.464705 3.763589 11 C 4.228758 3.752895 2.450626 1.414712 2.486194 12 H 3.423967 3.904017 3.451797 2.178035 1.090170 13 H 2.174228 3.400104 3.929051 3.441115 2.145117 14 H 4.927398 4.214755 2.788966 2.192704 3.446748 15 O 6.002519 4.906495 3.926486 4.431027 5.675551 16 O 4.737954 4.092705 2.913517 2.520582 3.528991 17 S 4.778131 3.840987 2.852845 3.194038 4.324160 18 H 4.596976 3.422605 2.174334 2.803641 4.223166 19 H 4.857127 4.614012 3.430887 2.174375 2.720722 6 7 8 9 10 6 C 0.000000 7 H 4.867831 0.000000 8 H 2.173017 4.770760 0.000000 9 H 3.429387 2.458269 2.490290 0.000000 10 C 4.240670 1.084036 4.615767 2.691874 0.000000 11 C 3.728412 3.910776 5.317777 4.619316 2.828309 12 H 2.141537 5.572445 4.304362 4.992656 4.631851 13 H 1.087457 5.930269 2.468979 4.306623 5.326512 14 H 4.619070 3.710958 6.009384 4.921096 2.676785 15 O 6.343086 3.011333 6.847650 5.008258 2.859406 16 O 4.506257 3.680336 5.744555 4.753827 2.801544 17 S 4.988771 2.726067 5.669672 4.172527 2.223062 18 H 4.929867 1.782771 5.541288 3.677398 1.086861 19 H 4.069655 4.975900 5.922356 5.555001 3.898055 11 12 13 14 15 11 C 0.000000 12 H 2.702680 0.000000 13 H 4.623764 2.493893 0.000000 14 H 1.087671 3.710465 5.567064 0.000000 15 O 4.034681 6.281608 7.352717 3.722349 0.000000 16 O 1.862740 3.864006 5.409005 2.181735 2.647036 17 S 2.974085 4.935341 5.969324 3.011492 1.435470 18 H 2.695490 4.937072 6.009897 2.133932 2.846261 19 H 1.086954 2.490722 4.787820 1.824097 4.748399 16 17 18 19 16 O 0.000000 17 S 1.507191 0.000000 18 H 2.882719 2.532430 0.000000 19 H 2.292660 3.688082 3.737600 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0734394 0.7021406 0.5976664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7885169534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120847559695E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=7.76D-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=6.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.07D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001489357 0.002279662 0.000003805 2 6 0.001837581 0.001487099 0.002344876 3 6 -0.003224253 0.001656804 -0.004502984 4 6 -0.001589949 -0.004991196 -0.004396565 5 6 0.003301714 -0.000306918 0.002451070 6 6 -0.000272167 -0.002371766 0.000737738 7 1 0.000400394 0.000270190 -0.000762151 8 1 0.000095494 -0.000017009 -0.000003935 9 1 0.000052119 0.000097871 0.000047770 10 6 0.014247435 0.005809017 -0.014662742 11 6 0.024142329 -0.006794927 -0.019540435 12 1 0.000196323 -0.000071859 0.000079761 13 1 0.000069142 0.000119619 0.000061209 14 1 -0.000995198 0.000326809 0.000983421 15 8 0.000089505 0.001986179 0.001942344 16 8 -0.022721016 0.012948197 0.020410029 17 16 -0.014581469 -0.011228358 0.015464537 18 1 -0.000871445 -0.000685009 0.000871878 19 1 0.001312818 -0.000514404 -0.001529627 ------------------------------------------------------------------- Cartesian Forces: Max 0.024142329 RMS 0.007585596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001742 at pt 25 Maximum DWI gradient std dev = 0.005497076 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.34641 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771368 -1.128761 -0.431345 2 6 0 -1.605937 -1.547393 0.152480 3 6 0 -0.642703 -0.595984 0.644456 4 6 0 -0.934960 0.793084 0.512099 5 6 0 -2.161882 1.196361 -0.116279 6 6 0 -3.058111 0.264764 -0.570288 7 1 0 0.871912 -2.077643 1.087680 8 1 0 -3.501863 -1.847860 -0.802998 9 1 0 -1.382106 -2.607382 0.259446 10 6 0 0.650367 -1.016665 1.047430 11 6 0 0.103675 1.734033 0.776106 12 1 0 -2.362419 2.262350 -0.224193 13 1 0 -3.991920 0.561468 -1.042127 14 1 0 0.787201 1.598302 1.612493 15 8 0 3.205523 -0.639648 -0.142660 16 8 0 1.333098 1.222404 -0.462209 17 16 0 1.906554 -0.183865 -0.554836 18 1 0 1.165303 -0.497171 1.852098 19 1 0 -0.020399 2.770804 0.470631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369064 0.000000 3 C 2.443853 1.440499 0.000000 4 C 2.820633 2.461172 1.425638 0.000000 5 C 2.424238 2.812382 2.469641 1.436255 0.000000 6 C 1.429488 2.432101 2.837373 2.440995 1.370118 7 H 4.059718 2.701018 2.164675 3.440517 4.623043 8 H 1.090345 2.144238 3.440511 3.910634 3.396235 9 H 2.143259 1.088631 2.177308 3.439032 3.900984 10 C 3.729291 2.484655 1.418234 2.464758 3.763037 11 C 4.233131 3.752257 2.450182 1.426129 2.493630 12 H 3.421956 3.902344 3.447035 2.176811 1.090043 13 H 2.172481 3.401073 3.924477 3.437189 2.146933 14 H 4.927226 4.213566 2.792241 2.196606 3.441991 15 O 6.003815 4.905227 3.928141 4.430014 5.672800 16 O 4.730283 4.085039 2.904313 2.505530 3.512155 17 S 4.773996 3.833679 2.847253 3.188570 4.318510 18 H 4.594606 3.416348 2.176476 2.805613 4.220512 19 H 4.856748 4.611070 3.428227 2.179338 2.722000 6 7 8 9 10 6 C 0.000000 7 H 4.866293 0.000000 8 H 2.171232 4.770469 0.000000 9 H 3.427341 2.459104 2.489785 0.000000 10 C 4.244040 1.084609 4.621253 2.698564 0.000000 11 C 3.737434 3.900787 5.321976 4.617614 2.817592 12 H 2.143390 5.569331 4.304321 4.990912 4.630966 13 H 1.087504 5.929406 2.470264 4.306603 5.329876 14 H 4.618363 3.714185 6.008885 4.921829 2.678819 15 O 6.343023 3.004547 6.847251 5.007994 2.843814 16 O 4.495718 3.674937 5.737553 4.749777 2.785420 17 S 4.984918 2.711962 5.664048 4.165546 2.199731 18 H 4.928055 1.779973 5.536816 3.671352 1.087439 19 H 4.073260 4.968340 5.922396 5.551912 3.889414 11 12 13 14 15 11 C 0.000000 12 H 2.713178 0.000000 13 H 4.631930 2.493449 0.000000 14 H 1.088657 3.706006 5.564353 0.000000 15 O 4.012475 6.279349 7.352204 3.733264 0.000000 16 O 1.818425 3.846425 5.397125 2.178002 2.659948 17 S 2.949595 4.931270 5.965314 3.020990 1.436992 18 H 2.695011 4.936676 6.007846 2.142751 2.856896 19 H 1.087935 2.495268 4.789841 1.825055 4.734330 16 17 18 19 16 O 0.000000 17 S 1.521520 0.000000 18 H 2.888099 2.537901 0.000000 19 H 2.258249 3.673527 3.740856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0837745 0.7040301 0.5985086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0262058731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166767974595E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.86D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-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=4.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001959431 0.002813669 -0.000002467 2 6 0.002272235 0.001764253 0.002972537 3 6 -0.003792897 0.001469227 -0.005715878 4 6 -0.001890406 -0.005610923 -0.005653006 5 6 0.003974469 -0.000282372 0.003198480 6 6 -0.000384715 -0.003031128 0.000948878 7 1 0.000505614 0.000329225 -0.000951057 8 1 0.000124673 -0.000029408 -0.000016295 9 1 0.000054432 0.000110068 0.000045288 10 6 0.017461114 0.007188641 -0.017875362 11 6 0.030205286 -0.008666481 -0.024558366 12 1 0.000233760 -0.000084005 0.000091921 13 1 0.000095524 0.000151964 0.000055919 14 1 -0.001260011 0.000470133 0.001145037 15 8 0.000261331 0.002381347 0.002482360 16 8 -0.028431706 0.017271797 0.025544409 17 16 -0.017903870 -0.014789167 0.018980306 18 1 -0.001086719 -0.000854530 0.001052420 19 1 0.001521318 -0.000602308 -0.001745126 ------------------------------------------------------------------- Cartesian Forces: Max 0.030205286 RMS 0.009488681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004989 at pt 27 Maximum DWI gradient std dev = 0.004450656 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 1.61575 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772622 -1.126998 -0.431337 2 6 0 -1.604513 -1.546320 0.154360 3 6 0 -0.645032 -0.595175 0.640806 4 6 0 -0.936113 0.789662 0.508471 5 6 0 -2.159410 1.196217 -0.114229 6 6 0 -3.058363 0.262842 -0.569673 7 1 0 0.875776 -2.075198 1.080492 8 1 0 -3.500947 -1.848130 -0.803155 9 1 0 -1.381766 -2.606624 0.259746 10 6 0 0.661258 -1.012206 1.036254 11 6 0 0.122647 1.728561 0.760531 12 1 0 -2.360742 2.261778 -0.223530 13 1 0 -3.991162 0.562612 -1.041747 14 1 0 0.778502 1.601856 1.621640 15 8 0 3.205663 -0.638521 -0.141473 16 8 0 1.319686 1.230764 -0.450129 17 16 0 1.902329 -0.187431 -0.550366 18 1 0 1.157509 -0.503279 1.860224 19 1 0 -0.009365 2.766431 0.458010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372352 0.000000 3 C 2.441099 1.435935 0.000000 4 C 2.815953 2.455395 1.421273 0.000000 5 C 2.423615 2.810971 2.464245 1.431607 0.000000 6 C 1.425636 2.431248 2.832952 2.438007 1.373584 7 H 4.061467 2.699864 2.167175 3.437670 4.619725 8 H 1.090292 2.145783 3.436738 3.905981 3.397409 9 H 2.145081 1.088563 2.175755 3.434419 3.899511 10 C 3.736112 2.489324 1.427126 2.465132 3.762567 11 C 4.237611 3.751715 2.450187 1.437371 2.501276 12 H 3.420034 3.900807 3.442808 2.175436 1.089910 13 H 2.170764 3.402110 3.920209 3.433373 2.148734 14 H 4.926646 4.212206 2.795609 2.199707 3.436439 15 O 6.005208 4.904020 3.929592 4.429045 5.670186 16 O 4.722963 4.077810 2.895567 2.490404 3.495444 17 S 4.769918 3.826376 2.841513 3.183175 4.313052 18 H 4.591972 3.409791 2.178206 2.807523 4.217666 19 H 4.856472 4.608310 3.426060 2.183809 2.723183 6 7 8 9 10 6 C 0.000000 7 H 4.864865 0.000000 8 H 2.169469 4.770261 0.000000 9 H 3.425310 2.460189 2.489177 0.000000 10 C 4.247390 1.085323 4.626678 2.705380 0.000000 11 C 3.746544 3.890778 5.326186 4.616045 2.806764 12 H 2.145282 5.566407 4.304344 4.989318 4.630174 13 H 1.087580 5.928660 2.471621 4.306610 5.333212 14 H 4.616963 3.717933 6.007971 4.922684 2.681369 15 O 6.343014 2.997601 6.846868 5.007885 2.828547 16 O 4.485362 3.670046 5.730856 4.746294 2.770158 17 S 4.981122 2.697623 5.658376 4.158612 2.176665 18 H 4.925943 1.777157 5.532036 3.665175 1.088209 19 H 4.076822 4.961081 5.922487 5.549100 3.881005 11 12 13 14 15 11 C 0.000000 12 H 2.723953 0.000000 13 H 4.640158 2.492973 0.000000 14 H 1.089821 3.700677 5.560877 0.000000 15 O 3.990197 6.277208 7.351701 3.744191 0.000000 16 O 1.773810 3.828823 5.385308 2.173205 2.673276 17 S 2.925191 4.927395 5.961313 3.030206 1.438525 18 H 2.694693 4.936159 6.005528 2.152245 2.867058 19 H 1.089092 2.499629 4.791742 1.825105 4.721174 16 17 18 19 16 O 0.000000 17 S 1.536489 0.000000 18 H 2.893258 2.542728 0.000000 19 H 2.224717 3.660150 3.744169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0937651 0.7058936 0.5993021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2620597619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221720675858E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.19D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.97D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.68D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002321087 0.003135326 0.000056950 2 6 0.002542777 0.001881623 0.003441403 3 6 -0.003808259 0.000954524 -0.006731410 4 6 -0.001767818 -0.005615439 -0.006767903 5 6 0.004401997 -0.000210568 0.003789988 6 6 -0.000462068 -0.003454852 0.001184204 7 1 0.000623743 0.000378931 -0.001146449 8 1 0.000146139 -0.000041752 -0.000023954 9 1 0.000045137 0.000109931 0.000043474 10 6 0.019714681 0.008235592 -0.020370657 11 6 0.034736260 -0.010321281 -0.028573942 12 1 0.000258753 -0.000087554 0.000103465 13 1 0.000119714 0.000180383 0.000051936 14 1 -0.001453227 0.000595170 0.001151046 15 8 0.000332196 0.002838083 0.002938245 16 8 -0.032717961 0.020887277 0.029629809 17 16 -0.020818854 -0.017831036 0.021983293 18 1 -0.001220315 -0.000975091 0.001101562 19 1 0.001648190 -0.000659265 -0.001861060 ------------------------------------------------------------------- Cartesian Forces: Max 0.034736260 RMS 0.010985512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006913 at pt 28 Maximum DWI gradient std dev = 0.003712025 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 1.88509 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773899 -1.125313 -0.431280 2 6 0 -1.603142 -1.545339 0.156238 3 6 0 -0.646974 -0.594788 0.637068 4 6 0 -0.936963 0.786749 0.504691 5 6 0 -2.157038 1.196134 -0.112136 6 6 0 -3.058615 0.260972 -0.568993 7 1 0 0.880000 -2.072742 1.072833 8 1 0 -3.500022 -1.848436 -0.803316 9 1 0 -1.381551 -2.605987 0.260016 10 6 0 0.671914 -1.007762 1.025143 11 6 0 0.141522 1.722881 0.744822 12 1 0 -2.359122 2.261268 -0.222859 13 1 0 -3.990356 0.563797 -1.041420 14 1 0 0.769697 1.605741 1.629323 15 8 0 3.205788 -0.637316 -0.140253 16 8 0 1.306340 1.239466 -0.437971 17 16 0 1.898018 -0.191152 -0.545831 18 1 0 1.149966 -0.509344 1.867351 19 1 0 0.001041 2.762238 0.446301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375599 0.000000 3 C 2.438572 1.431433 0.000000 4 C 2.811824 2.450276 1.417838 0.000000 5 C 2.423115 2.809716 2.459473 1.427114 0.000000 6 C 1.421905 2.430458 2.828944 2.435292 1.376985 7 H 4.063367 2.698943 2.169305 3.435234 4.616633 8 H 1.090217 2.147270 3.433107 3.901840 3.398638 9 H 2.146839 1.088506 2.174096 3.430479 3.898205 10 C 3.742808 2.493965 1.435484 2.465690 3.762118 11 C 4.242063 3.751206 2.450496 1.448149 2.509027 12 H 3.418246 3.899420 3.439184 2.173953 1.089774 13 H 2.169132 3.403180 3.916357 3.429778 2.150459 14 H 4.925628 4.210659 2.798903 2.201871 3.430195 15 O 6.006620 4.902878 3.930625 4.427900 5.667648 16 O 4.715991 4.071033 2.887150 2.475071 3.478942 17 S 4.765772 3.819011 2.835340 3.177578 4.307683 18 H 4.589099 3.403057 2.179424 2.809266 4.214653 19 H 4.856283 4.605731 3.424316 2.187651 2.724305 6 7 8 9 10 6 C 0.000000 7 H 4.863590 0.000000 8 H 2.167798 4.770203 0.000000 9 H 3.423340 2.461632 2.488470 0.000000 10 C 4.250624 1.086167 4.631959 2.712280 0.000000 11 C 3.755552 3.880683 5.330279 4.614530 2.795766 12 H 2.147157 5.563665 4.304445 4.987884 4.629389 13 H 1.087672 5.928050 2.473052 4.306638 5.336407 14 H 4.614865 3.721974 6.006627 4.923569 2.684212 15 O 6.342987 2.990204 6.846485 5.007949 2.813520 16 O 4.475205 3.665381 5.724486 4.743359 2.755582 17 S 4.977265 2.682688 5.652585 4.151673 2.153634 18 H 4.923547 1.774360 5.527026 3.658964 1.089159 19 H 4.080276 4.954003 5.922609 5.546540 3.872728 11 12 13 14 15 11 C 0.000000 12 H 2.734865 0.000000 13 H 4.648285 2.492464 0.000000 14 H 1.091177 3.694564 5.556674 0.000000 15 O 3.967822 6.275097 7.351141 3.754630 0.000000 16 O 1.729015 3.811295 5.373609 2.166991 2.686791 17 S 2.900790 4.923608 5.957223 3.038623 1.440076 18 H 2.694413 4.935480 6.002957 2.162140 2.876326 19 H 1.090464 2.503820 4.793507 1.824242 4.708653 16 17 18 19 16 O 0.000000 17 S 1.551896 0.000000 18 H 2.897809 2.546423 0.000000 19 H 2.191935 3.647651 3.747354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1035652 0.7077650 0.6000672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5019182434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000019 -0.000033 -0.000032 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.283000170688E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002528113 0.003213320 0.000196035 2 6 0.002619489 0.001827731 0.003703996 3 6 -0.003263801 0.000264697 -0.007502374 4 6 -0.001197506 -0.005116344 -0.007665367 5 6 0.004563580 -0.000112966 0.004165372 6 6 -0.000489757 -0.003584837 0.001440445 7 1 0.000746651 0.000415633 -0.001334137 8 1 0.000156673 -0.000051868 -0.000023655 9 1 0.000024952 0.000098197 0.000046128 10 6 0.020886957 0.008881155 -0.022064156 11 6 0.037233736 -0.011555162 -0.031159515 12 1 0.000270064 -0.000083030 0.000117149 13 1 0.000138609 0.000202593 0.000053586 14 1 -0.001545831 0.000680801 0.001012204 15 8 0.000258245 0.003367824 0.003281520 16 8 -0.035072188 0.023364796 0.032225525 17 16 -0.023229288 -0.020096569 0.024364404 18 1 -0.001255764 -0.001035972 0.001020832 19 1 0.001683291 -0.000679999 -0.001877993 ------------------------------------------------------------------- Cartesian Forces: Max 0.037233736 RMS 0.011943576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007647 at pt 19 Maximum DWI gradient std dev = 0.003115934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.15443 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775175 -1.123730 -0.431137 2 6 0 -1.601845 -1.544472 0.158103 3 6 0 -0.648425 -0.594786 0.633193 4 6 0 -0.937390 0.784329 0.500712 5 6 0 -2.154764 1.196106 -0.110016 6 6 0 -3.058856 0.259203 -0.568216 7 1 0 0.884729 -2.070240 1.064496 8 1 0 -3.499112 -1.848770 -0.803438 9 1 0 -1.381488 -2.605480 0.260309 10 6 0 0.682367 -1.003314 1.013936 11 6 0 0.160169 1.717002 0.729007 12 1 0 -2.357549 2.260825 -0.222126 13 1 0 -3.989507 0.565035 -1.041080 14 1 0 0.761006 1.609828 1.635403 15 8 0 3.205850 -0.635960 -0.138986 16 8 0 1.293168 1.248420 -0.425758 17 16 0 1.893521 -0.195033 -0.541136 18 1 0 1.142845 -0.515318 1.873294 19 1 0 0.010869 2.758216 0.435356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378742 0.000000 3 C 2.436317 1.427103 0.000000 4 C 2.808288 2.445852 1.415277 0.000000 5 C 2.422740 2.808625 2.455344 1.422867 0.000000 6 C 1.418369 2.429745 2.825395 2.432896 1.380260 7 H 4.065427 2.698339 2.171071 3.433152 4.613786 8 H 1.090127 2.148669 3.429694 3.898261 3.399909 9 H 2.148498 1.088459 2.172399 3.427218 3.897071 10 C 3.749311 2.498585 1.443215 2.466309 3.761653 11 C 4.246403 3.750712 2.450994 1.458299 2.516786 12 H 3.416623 3.898198 3.436159 2.172415 1.089641 13 H 2.167617 3.404260 3.912953 3.426460 2.152071 14 H 4.924174 4.208929 2.802007 2.203070 3.423356 15 O 6.007988 4.901794 3.931080 4.426384 5.665112 16 O 4.709410 4.064756 2.878988 2.459496 3.462755 17 S 4.761438 3.811496 2.828487 3.171538 4.302295 18 H 4.586005 3.396228 2.180095 2.810772 4.211499 19 H 4.856167 4.603351 3.422928 2.190822 2.725360 6 7 8 9 10 6 C 0.000000 7 H 4.862501 0.000000 8 H 2.166265 4.770355 0.000000 9 H 3.421466 2.463522 2.487669 0.000000 10 C 4.253693 1.087123 4.637069 2.719263 0.000000 11 C 3.764318 3.870497 5.334178 4.613051 2.784600 12 H 2.148977 5.561105 4.304633 4.986619 4.628558 13 H 1.087770 5.927588 2.474554 4.306686 5.339402 14 H 4.612100 3.726143 6.004869 4.924427 2.687176 15 O 6.342878 2.982135 6.846088 5.008205 2.798597 16 O 4.465307 3.660763 5.718495 4.740994 2.741551 17 S 4.973238 2.666855 5.646604 4.144666 2.130366 18 H 4.920889 1.771598 5.521844 3.652774 1.090265 19 H 4.083557 4.947064 5.922745 5.544235 3.864554 11 12 13 14 15 11 C 0.000000 12 H 2.745779 0.000000 13 H 4.656183 2.491922 0.000000 14 H 1.092723 3.687763 5.551803 0.000000 15 O 3.945379 6.272933 7.350464 3.764211 0.000000 16 O 1.684262 3.793965 5.362116 2.159211 2.700274 17 S 2.876395 4.919817 5.952953 3.045887 1.441648 18 H 2.694123 4.934624 6.000148 2.172242 2.884409 19 H 1.092084 2.507805 4.795092 1.822529 4.696617 16 17 18 19 16 O 0.000000 17 S 1.567575 0.000000 18 H 2.901553 2.548641 0.000000 19 H 2.159929 3.635876 3.750342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1132996 0.7096726 0.6008198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7499611764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.347455106394E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=8.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002575875 0.003075433 0.000411420 2 6 0.002525755 0.001626072 0.003761454 3 6 -0.002293750 -0.000430731 -0.008050446 4 6 -0.000289607 -0.004333533 -0.008325499 5 6 0.004498457 -0.000010133 0.004318286 6 6 -0.000466945 -0.003439217 0.001710778 7 1 0.000861785 0.000435947 -0.001497432 8 1 0.000155158 -0.000057955 -0.000013646 9 1 -0.000003239 0.000077593 0.000055763 10 6 0.021075220 0.009115521 -0.022987789 11 6 0.037524634 -0.012164963 -0.032059752 12 1 0.000268595 -0.000072527 0.000135141 13 1 0.000150289 0.000217335 0.000063536 14 1 -0.001534415 0.000718596 0.000775404 15 8 0.000032316 0.003962724 0.003513408 16 8 -0.035265652 0.024520140 0.033072903 17 16 -0.025087164 -0.021538406 0.026080193 18 1 -0.001199850 -0.001041712 0.000840695 19 1 0.001624289 -0.000660184 -0.001804417 ------------------------------------------------------------------- Cartesian Forces: Max 0.037524634 RMS 0.012317412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007782 at pt 29 Maximum DWI gradient std dev = 0.002777202 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.42377 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776438 -1.122261 -0.430869 2 6 0 -1.600628 -1.543732 0.159950 3 6 0 -0.649315 -0.595116 0.629092 4 6 0 -0.937307 0.782339 0.496464 5 6 0 -2.152570 1.196127 -0.107873 6 6 0 -3.059073 0.257565 -0.567301 7 1 0 0.890091 -2.067671 1.055287 8 1 0 -3.498243 -1.849123 -0.803467 9 1 0 -1.381605 -2.605113 0.260685 10 6 0 0.692707 -0.998842 1.002439 11 6 0 0.178434 1.710995 0.713175 12 1 0 -2.356012 2.260453 -0.221269 13 1 0 -3.988616 0.566340 -1.040655 14 1 0 0.752586 1.614020 1.639860 15 8 0 3.205802 -0.634372 -0.137650 16 8 0 1.280322 1.257562 -0.413560 17 16 0 1.888727 -0.199113 -0.536181 18 1 0 1.136262 -0.521208 1.877947 19 1 0 0.020090 2.754408 0.425091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381750 0.000000 3 C 2.434348 1.423013 0.000000 4 C 2.805325 2.442098 1.413475 0.000000 5 C 2.422490 2.807703 2.451824 1.418910 0.000000 6 C 1.415067 2.429121 2.822296 2.430817 1.383373 7 H 4.067664 2.698114 2.172517 3.431359 4.611192 8 H 1.090028 2.149971 3.426536 3.895228 3.401211 9 H 2.150037 1.088415 2.170728 3.424591 3.896106 10 C 3.755605 2.503214 1.450312 2.466893 3.761154 11 C 4.250582 3.750249 2.451609 1.467735 2.524438 12 H 3.415179 3.897148 3.433687 2.170872 1.089513 13 H 2.166238 3.405340 3.909982 3.423430 2.153550 14 H 4.922313 4.207036 2.804863 2.203358 3.416011 15 O 6.009260 4.900742 3.930822 4.424311 5.662487 16 O 4.703313 4.059068 2.871069 2.443739 3.447022 17 S 4.756791 3.803709 2.820698 3.164818 4.296769 18 H 4.582698 3.389342 2.180227 2.812014 4.208222 19 H 4.856109 4.601199 3.421846 2.193344 2.726305 6 7 8 9 10 6 C 0.000000 7 H 4.861626 0.000000 8 H 2.164897 4.770765 0.000000 9 H 3.419706 2.465935 2.486785 0.000000 10 C 4.256583 1.088186 4.642018 2.726366 0.000000 11 C 3.772735 3.860286 5.337846 4.611644 2.773331 12 H 2.150719 5.558726 4.304911 4.985528 4.627651 13 H 1.087867 5.927289 2.476123 4.306751 5.342172 14 H 4.608717 3.730346 6.002729 4.925239 2.690156 15 O 6.342618 2.973207 6.845666 5.008671 2.783575 16 O 4.455780 3.656086 5.712985 4.739274 2.727948 17 S 4.968928 2.649822 5.640338 4.137499 2.106510 18 H 4.917984 1.768874 5.516519 3.646622 1.091508 19 H 4.086602 4.940292 5.922881 5.542223 3.856505 11 12 13 14 15 11 C 0.000000 12 H 2.756539 0.000000 13 H 4.663738 2.491346 0.000000 14 H 1.094441 3.680361 5.546331 0.000000 15 O 3.922959 6.270629 7.349610 3.772675 0.000000 16 O 1.639905 3.776995 5.350956 2.149907 2.713487 17 S 2.852106 4.915938 5.948409 3.051790 1.443248 18 H 2.693856 4.933592 5.997113 2.182451 2.891095 19 H 1.093972 2.511501 4.796433 1.820082 4.685005 16 17 18 19 16 O 0.000000 17 S 1.583381 0.000000 18 H 2.904441 2.549110 0.000000 19 H 2.128865 3.624794 3.753171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1230705 0.7116428 0.6015732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0090433845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411847966753E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.59D-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 -0.002481416 0.002774611 0.000691957 2 6 0.002308702 0.001315856 0.003638076 3 6 -0.001071769 -0.001008292 -0.008424217 4 6 0.000789771 -0.003478110 -0.008753713 5 6 0.004264589 0.000081154 0.004268596 6 6 -0.000399878 -0.003073386 0.001986761 7 1 0.000955675 0.000436618 -0.001621201 8 1 0.000141665 -0.000058781 0.000007086 9 1 -0.000035624 0.000051431 0.000073676 10 6 0.020449911 0.008954745 -0.023205383 11 6 0.035607773 -0.011970050 -0.031122397 12 1 0.000256075 -0.000058416 0.000158866 13 1 0.000153702 0.000223993 0.000083202 14 1 -0.001432824 0.000709657 0.000499427 15 8 -0.000328317 0.004604661 0.003652953 16 8 -0.033227005 0.024319512 0.032024752 17 16 -0.026354482 -0.022223300 0.027093087 18 1 -0.001071205 -0.001004498 0.000599808 19 1 0.001474657 -0.000597405 -0.001651336 ------------------------------------------------------------------- Cartesian Forces: Max 0.035607773 RMS 0.012108035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0010568612 Current lowest Hessian eigenvalue = 0.0002145348 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007742 at pt 29 Maximum DWI gradient std dev = 0.002569488 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.69310 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777685 -1.120906 -0.430426 2 6 0 -1.599485 -1.543136 0.161786 3 6 0 -0.649572 -0.595728 0.624619 4 6 0 -0.936639 0.780692 0.491831 5 6 0 -2.150420 1.196189 -0.105693 6 6 0 -3.059256 0.256079 -0.566195 7 1 0 0.896217 -2.065027 1.044975 8 1 0 -3.497446 -1.849479 -0.803331 9 1 0 -1.381929 -2.604898 0.261220 10 6 0 0.703076 -0.994316 0.990401 11 6 0 0.196099 1.705005 0.697495 12 1 0 -2.354501 2.260153 -0.220197 13 1 0 -3.987688 0.567729 -1.040054 14 1 0 0.744527 1.618262 1.642779 15 8 0 3.205588 -0.632443 -0.136204 16 8 0 1.268031 1.266845 -0.401510 17 16 0 1.883495 -0.203474 -0.530843 18 1 0 1.130298 -0.527084 1.881228 19 1 0 0.028603 2.750900 0.415473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384612 0.000000 3 C 2.432652 1.419201 0.000000 4 C 2.802870 2.438949 1.412294 0.000000 5 C 2.422363 2.806952 2.448851 1.415251 0.000000 6 C 1.412021 2.428593 2.819608 2.429020 1.386308 7 H 4.070102 2.698319 2.173707 3.429788 4.608857 8 H 1.089924 2.151175 3.423642 3.892683 3.402539 9 H 2.151451 1.088373 2.169140 3.422526 3.895313 10 C 3.761712 2.507906 1.456820 2.467366 3.760609 11 C 4.254570 3.749870 2.452314 1.476397 2.531829 12 H 3.413918 3.896276 3.431698 2.169359 1.089394 13 H 2.165003 3.406418 3.907401 3.420661 2.154889 14 H 4.920081 4.205017 2.807474 2.202844 3.408228 15 O 6.010384 4.899682 3.929689 4.421473 5.659651 16 O 4.697873 4.054127 2.863446 2.427957 3.431954 17 S 4.751670 3.795468 2.811651 3.157151 4.290953 18 H 4.579159 3.382389 2.179843 2.812994 4.204835 19 H 4.856097 4.599323 3.421050 2.195277 2.727065 6 7 8 9 10 6 C 0.000000 7 H 4.860985 0.000000 8 H 2.163705 4.771476 0.000000 9 H 3.418074 2.468944 2.485828 0.000000 10 C 4.259299 1.089359 4.646845 2.733665 0.000000 11 C 3.780692 3.850201 5.341265 4.610398 2.762092 12 H 2.152372 5.556528 4.305281 4.984614 4.626651 13 H 1.087958 5.927164 2.477754 4.306837 5.344717 14 H 4.604766 3.734568 6.000251 4.926013 2.693117 15 O 6.342132 2.963220 6.845210 5.009375 2.768169 16 O 4.446817 3.651292 5.708127 4.738343 2.714672 17 S 4.964195 2.631216 5.633659 4.130036 2.081587 18 H 4.914833 1.766176 5.511044 3.640470 1.092884 19 H 4.089337 4.933780 5.923006 5.540575 3.848650 11 12 13 14 15 11 C 0.000000 12 H 2.766931 0.000000 13 H 4.670818 2.490735 0.000000 14 H 1.096293 3.672421 5.540312 0.000000 15 O 3.900736 6.268074 7.348508 3.779851 0.000000 16 O 1.596506 3.760621 5.340326 2.139315 2.726135 17 S 2.828146 4.911880 5.943470 3.056240 1.444882 18 H 2.693729 4.932393 5.993853 2.192758 2.896198 19 H 1.096124 2.514775 4.797435 1.817057 4.673820 16 17 18 19 16 O 0.000000 17 S 1.599175 0.000000 18 H 2.906552 2.547570 0.000000 19 H 2.099062 3.614480 3.755976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1329648 0.7137054 0.6023394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2809288018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000036 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.473033036076E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.61D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002268247 0.002365596 0.001025255 2 6 0.002019106 0.000938325 0.003361438 3 6 0.000245776 -0.001404235 -0.008670181 4 6 0.001872387 -0.002699197 -0.008954740 5 6 0.003911718 0.000147659 0.004040442 6 6 -0.000297902 -0.002551394 0.002258487 7 1 0.001015020 0.000414407 -0.001692489 8 1 0.000116660 -0.000053594 0.000039672 9 1 -0.000068228 0.000022882 0.000100192 10 6 0.019161234 0.008415291 -0.022758039 11 6 0.031570596 -0.010837285 -0.028274077 12 1 0.000234148 -0.000042728 0.000189124 13 1 0.000147991 0.000222120 0.000113369 14 1 -0.001263520 0.000660588 0.000239635 15 8 -0.000792724 0.005271179 0.003727418 16 8 -0.028979304 0.022810309 0.029018763 17 16 -0.026975540 -0.022249666 0.027331791 18 1 -0.000891744 -0.000938493 0.000334164 19 1 0.001242574 -0.000491764 -0.001430225 ------------------------------------------------------------------- Cartesian Forces: Max 0.031570596 RMS 0.011344136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007644 at pt 29 Maximum DWI gradient std dev = 0.002599556 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.96240 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778916 -1.119660 -0.429727 2 6 0 -1.598395 -1.542704 0.163624 3 6 0 -0.649088 -0.596588 0.619540 4 6 0 -0.935295 0.779285 0.486640 5 6 0 -2.148268 1.196287 -0.103455 6 6 0 -3.059392 0.254766 -0.564812 7 1 0 0.903274 -2.062323 1.033239 8 1 0 -3.496773 -1.849814 -0.802906 9 1 0 -1.382503 -2.604856 0.262026 10 6 0 0.713673 -0.989711 0.977482 11 6 0 0.212813 1.699286 0.682271 12 1 0 -2.353000 2.259926 -0.218774 13 1 0 -3.986734 0.569228 -1.039139 14 1 0 0.736857 1.622537 1.644334 15 8 0 3.205133 -0.630009 -0.134572 16 8 0 1.256682 1.276235 -0.389844 17 16 0 1.877626 -0.208259 -0.524955 18 1 0 1.125023 -0.533096 1.883032 19 1 0 0.036209 2.747847 0.406533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387322 0.000000 3 C 2.431201 1.415691 0.000000 4 C 2.800832 2.436324 1.411596 0.000000 5 C 2.422350 2.806379 2.446357 1.411880 0.000000 6 C 1.409240 2.428173 2.817279 2.427439 1.389050 7 H 4.072764 2.698997 2.174708 3.428388 4.606791 8 H 1.089820 2.152286 3.421000 3.890535 3.403885 9 H 2.152743 1.088329 2.167685 3.420944 3.894697 10 C 3.767666 2.512733 1.462801 2.467665 3.760016 11 C 4.258337 3.749663 2.453129 1.484192 2.538716 12 H 3.412844 3.895594 3.430125 2.167901 1.089285 13 H 2.163920 3.407500 3.905154 3.418099 2.156076 14 H 4.917523 4.202934 2.809903 2.201686 3.400059 15 O 6.011300 4.898553 3.927445 4.417597 5.656433 16 O 4.693395 4.050211 2.856270 2.412457 3.417908 17 S 4.745851 3.786503 2.800884 3.148189 4.284651 18 H 4.575331 3.375305 2.178971 2.813746 4.201349 19 H 4.856117 4.597800 3.420563 2.196696 2.727521 6 7 8 9 10 6 C 0.000000 7 H 4.860595 0.000000 8 H 2.162694 4.772525 0.000000 9 H 3.416585 2.472628 2.484815 0.000000 10 C 4.261856 1.090667 4.651604 2.741264 0.000000 11 C 3.788031 3.840523 5.344426 4.609477 2.751130 12 H 2.153927 5.554520 4.305740 4.983888 4.625544 13 H 1.088042 5.927224 2.479442 4.306955 5.347044 14 H 4.600286 3.738893 5.997485 4.926795 2.696120 15 O 6.341310 2.951926 6.844716 5.010361 2.751986 16 O 4.438751 3.646372 5.704221 4.738470 2.701657 17 S 4.958843 2.610533 5.626377 4.122070 2.054938 18 H 4.911415 1.763478 5.505362 3.634218 1.094407 19 H 4.091664 4.927707 5.923107 5.539410 3.841130 11 12 13 14 15 11 C 0.000000 12 H 2.776616 0.000000 13 H 4.677230 2.490089 0.000000 14 H 1.098216 3.663967 5.533787 0.000000 15 O 3.879024 6.265115 7.347065 3.785612 0.000000 16 O 1.555014 3.745227 5.330559 2.127916 2.737771 17 S 2.804947 4.907533 5.937978 3.059246 1.446564 18 H 2.693972 4.931046 5.990348 2.203271 2.899479 19 H 1.098500 2.517419 4.797960 1.813666 4.663131 16 17 18 19 16 O 0.000000 17 S 1.614790 0.000000 18 H 2.908089 2.543685 0.000000 19 H 2.071090 3.605142 3.759010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1430494 0.7158984 0.6031302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5660045457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.528120561863E-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=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.22D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.39D-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 -0.001959540 0.001896318 0.001399811 2 6 0.001703749 0.000531647 0.002951755 3 6 0.001529297 -0.001601001 -0.008817699 4 6 0.002809887 -0.002076996 -0.008917072 5 6 0.003471522 0.000179425 0.003651615 6 6 -0.000173519 -0.001935753 0.002512788 7 1 0.001025884 0.000365345 -0.001698645 8 1 0.000080455 -0.000042169 0.000085967 9 1 -0.000097037 -0.000005215 0.000134623 10 6 0.017299337 0.007496491 -0.021631167 11 6 0.025627531 -0.008724786 -0.023582916 12 1 0.000203835 -0.000027061 0.000225908 13 1 0.000131896 0.000210973 0.000154600 14 1 -0.001052062 0.000581000 0.000040466 15 8 -0.001320884 0.005935940 0.003767324 16 8 -0.022685639 0.020114875 0.024139465 17 16 -0.026853746 -0.021692958 0.026662389 18 1 -0.000683534 -0.000857382 0.000074629 19 1 0.000942570 -0.000348689 -0.001153839 ------------------------------------------------------------------- Cartesian Forces: Max 0.026853746 RMS 0.010094823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002967885 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23162 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780131 -1.118521 -0.428634 2 6 0 -1.597324 -1.542473 0.165467 3 6 0 -0.647675 -0.597676 0.613479 4 6 0 -0.933144 0.778001 0.480633 5 6 0 -2.146060 1.196410 -0.101135 6 6 0 -3.059464 0.253653 -0.563016 7 1 0 0.911434 -2.059638 1.019645 8 1 0 -3.496319 -1.850091 -0.801957 9 1 0 -1.383384 -2.605026 0.263286 10 6 0 0.724715 -0.985041 0.963258 11 6 0 0.227946 1.694284 0.668059 12 1 0 -2.351509 2.259781 -0.216770 13 1 0 -3.985791 0.570865 -1.037675 14 1 0 0.729559 1.626862 1.644802 15 8 0 3.204320 -0.626801 -0.132627 16 8 0 1.246959 1.285674 -0.378987 17 16 0 1.870839 -0.213692 -0.518318 18 1 0 1.120540 -0.539505 1.883180 19 1 0 0.042542 2.745508 0.398418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389865 0.000000 3 C 2.429948 1.412512 0.000000 4 C 2.799094 2.434146 1.411250 0.000000 5 C 2.422438 2.806006 2.444295 1.408790 0.000000 6 C 1.406751 2.427882 2.815249 2.425981 1.391557 7 H 4.075643 2.700176 2.175575 3.427127 4.605027 8 H 1.089720 2.153304 3.418592 3.888673 3.405219 9 H 2.153915 1.088281 2.166415 3.419770 3.894277 10 C 3.773476 2.517750 1.468282 2.467740 3.759390 11 C 4.261823 3.749774 2.454134 1.490916 2.544689 12 H 3.411969 3.895130 3.428910 2.166519 1.089192 13 H 2.163001 3.408596 3.903180 3.415673 2.157087 14 H 4.914691 4.200893 2.812289 2.200098 3.391574 15 O 6.011910 4.897255 3.923696 4.412274 5.652580 16 O 4.690423 4.047813 2.849849 2.397817 3.405547 17 S 4.739017 3.776424 2.787709 3.137463 4.277605 18 H 4.571102 3.367977 2.177638 2.814352 4.197808 19 H 4.856153 4.596761 3.420458 2.197682 2.727497 6 7 8 9 10 6 C 0.000000 7 H 4.860470 0.000000 8 H 2.161868 4.773933 0.000000 9 H 3.415269 2.477038 2.483780 0.000000 10 C 4.264257 1.092155 4.656332 2.749253 0.000000 11 C 3.794473 3.831801 5.347307 4.609152 2.740931 12 H 2.155374 5.552739 4.306284 4.983379 4.624337 13 H 1.088120 5.927472 2.481163 4.307122 5.349154 14 H 4.595308 3.743553 5.994487 4.927676 2.699364 15 O 6.339987 2.939061 6.844195 5.011701 2.734546 16 O 4.432179 3.641410 5.701808 4.740123 2.688960 17 S 4.952605 2.587142 5.618242 4.113314 2.025746 18 H 4.907689 1.760745 5.499362 3.627681 1.096100 19 H 4.093426 4.922431 5.923172 5.538929 3.834240 11 12 13 14 15 11 C 0.000000 12 H 2.785013 0.000000 13 H 4.682646 2.489418 0.000000 14 H 1.100086 3.654999 5.526784 0.000000 15 O 3.858411 6.261524 7.345149 3.789815 0.000000 16 O 1.517121 3.731510 5.322264 2.116562 2.747639 17 S 2.783335 4.902777 5.931726 3.060922 1.448306 18 H 2.695006 4.929596 5.986563 2.214235 2.900558 19 H 1.100978 2.519101 4.797802 1.810203 4.653097 16 17 18 19 16 O 0.000000 17 S 1.629950 0.000000 18 H 2.909409 2.536985 0.000000 19 H 2.045994 3.597212 3.762700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1533279 0.7182689 0.6039553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8616726389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574825114332E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.58D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001581257 0.001409740 0.001801328 2 6 0.001407145 0.000132805 0.002419642 3 6 0.002654219 -0.001610107 -0.008866981 4 6 0.003478344 -0.001629197 -0.008608120 5 6 0.002961288 0.000170971 0.003114478 6 6 -0.000046424 -0.001292695 0.002729413 7 1 0.000972076 0.000284081 -0.001624777 8 1 0.000033209 -0.000025118 0.000148689 9 1 -0.000117599 -0.000030081 0.000174276 10 6 0.014889037 0.006171096 -0.019735391 11 6 0.018318212 -0.005784437 -0.017457249 12 1 0.000165524 -0.000012774 0.000267347 13 1 0.000103365 0.000189202 0.000207112 14 1 -0.000825094 0.000483127 -0.000070225 15 8 -0.001859254 0.006562664 0.003804835 16 8 -0.014853539 0.016504497 0.017821886 17 16 -0.025831420 -0.020566573 0.024865048 18 1 -0.000469989 -0.000773820 -0.000149012 19 1 0.000602159 -0.000183378 -0.000842297 ------------------------------------------------------------------- Cartesian Forces: Max 0.025831420 RMS 0.008512424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006452 at pt 29 Maximum DWI gradient std dev = 0.003701477 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 3.50062 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781313 -1.117506 -0.426915 2 6 0 -1.596214 -1.542511 0.167266 3 6 0 -0.645055 -0.598982 0.605900 4 6 0 -0.930016 0.776724 0.473507 5 6 0 -2.143761 1.196541 -0.098751 6 6 0 -3.059457 0.252795 -0.560605 7 1 0 0.920694 -2.057248 1.003832 8 1 0 -3.496288 -1.850242 -0.800024 9 1 0 -1.384632 -2.605465 0.265269 10 6 0 0.736253 -0.980514 0.947425 11 6 0 0.240430 1.690731 0.655800 12 1 0 -2.350071 2.259731 -0.213836 13 1 0 -3.984978 0.572631 -1.035245 14 1 0 0.722612 1.631273 1.644590 15 8 0 3.202975 -0.622403 -0.130155 16 8 0 1.240033 1.295014 -0.369651 17 16 0 1.862830 -0.220039 -0.510796 18 1 0 1.117011 -0.546711 1.881440 19 1 0 0.046990 2.744282 0.391470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392170 0.000000 3 C 2.428821 1.409734 0.000000 4 C 2.797528 2.432375 1.411133 0.000000 5 C 2.422597 2.805882 2.442654 1.406024 0.000000 6 C 1.404621 2.427755 2.813467 2.424543 1.393724 7 H 4.078604 2.701782 2.176341 3.426043 4.603664 8 H 1.089634 2.154212 3.416402 3.886976 3.406464 9 H 2.154962 1.088230 2.165405 3.418953 3.894103 10 C 3.779000 2.522874 1.473165 2.467577 3.758794 11 C 4.264902 3.750437 2.455475 1.496189 2.549105 12 H 3.411319 3.894943 3.428016 2.165250 1.089119 13 H 2.162276 3.409699 3.901425 3.413324 2.157861 14 H 4.911660 4.199089 2.814858 2.198379 3.382946 15 O 6.012062 4.895638 3.917863 4.404948 5.647754 16 O 4.689856 4.047731 2.844728 2.385089 3.396048 17 S 4.730808 3.764796 2.771298 3.124480 4.269573 18 H 4.566315 3.360298 2.175916 2.814973 4.194367 19 H 4.856178 4.596410 3.420866 2.198308 2.726758 6 7 8 9 10 6 C 0.000000 7 H 4.860594 0.000000 8 H 2.161227 4.775613 0.000000 9 H 3.414199 2.482045 2.482801 0.000000 10 C 4.266453 1.093872 4.660945 2.757527 0.000000 11 C 3.799547 3.825080 5.349857 4.609842 2.732479 12 H 2.156680 5.551300 4.306890 4.983146 4.623107 13 H 1.088194 5.927876 2.482833 4.307369 5.351005 14 H 4.589895 3.749000 5.991344 4.928788 2.703268 15 O 6.337926 2.924638 6.843715 5.013485 2.715536 16 O 4.428126 3.636771 5.701806 4.744020 2.677035 17 S 4.945196 2.560675 5.609043 4.103479 1.993466 18 H 4.903639 1.757971 5.492901 3.620593 1.097974 19 H 4.094383 4.918643 5.923186 5.539429 3.828613 11 12 13 14 15 11 C 0.000000 12 H 2.791187 0.000000 13 H 4.686560 2.488762 0.000000 14 H 1.101699 3.645558 5.519388 0.000000 15 O 3.839920 6.256997 7.342612 3.792225 0.000000 16 O 1.485714 3.720726 5.316539 2.106646 2.754449 17 S 2.764810 4.897549 5.924545 3.061559 1.450094 18 H 2.697542 4.928180 5.982496 2.226042 2.898877 19 H 1.103295 2.519344 4.796702 1.807087 4.644018 16 17 18 19 16 O 0.000000 17 S 1.644137 0.000000 18 H 2.911099 2.527006 0.000000 19 H 2.025594 3.591457 3.767703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1635879 0.7208522 0.6048128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1578046254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000036 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612138801803E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.49D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001177772 0.000951943 0.002199795 2 6 0.001174789 -0.000214501 0.001775767 3 6 0.003458595 -0.001463147 -0.008768552 4 6 0.003787730 -0.001315023 -0.007993798 5 6 0.002404273 0.000126064 0.002454853 6 6 0.000049241 -0.000708630 0.002877489 7 1 0.000837041 0.000165965 -0.001455354 8 1 -0.000023871 -0.000005048 0.000229557 9 1 -0.000124534 -0.000048484 0.000211483 10 6 0.011938009 0.004407583 -0.016936593 11 6 0.010865583 -0.002548098 -0.010991569 12 1 0.000120181 -0.000001530 0.000306703 13 1 0.000060280 0.000155468 0.000269229 14 1 -0.000611420 0.000383684 -0.000091987 15 8 -0.002326702 0.007092998 0.003869478 16 8 -0.006714560 0.012551128 0.011209303 17 16 -0.023710365 -0.018803620 0.021671650 18 1 -0.000281395 -0.000699532 -0.000301373 19 1 0.000274897 -0.000027221 -0.000536083 ------------------------------------------------------------------- Cartesian Forces: Max 0.023710365 RMS 0.006865307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004908 at pt 33 Maximum DWI gradient std dev = 0.004431443 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26855 NET REACTION COORDINATE UP TO THIS POINT = 3.76917 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782424 -1.116659 -0.424272 2 6 0 -1.594987 -1.542897 0.168832 3 6 0 -0.641024 -0.600454 0.596319 4 6 0 -0.925818 0.775389 0.465108 5 6 0 -2.141402 1.196651 -0.096430 6 6 0 -3.059384 0.252247 -0.557367 7 1 0 0.930327 -2.055853 0.986208 8 1 0 -3.497042 -1.850180 -0.796341 9 1 0 -1.386223 -2.606226 0.268230 10 6 0 0.747705 -0.976819 0.930492 11 6 0 0.249082 1.689468 0.646541 12 1 0 -2.348833 2.259784 -0.209606 13 1 0 -3.984582 0.574401 -1.031232 14 1 0 0.716046 1.635799 1.644186 15 8 0 3.200914 -0.616322 -0.126873 16 8 0 1.237330 1.303971 -0.362586 17 16 0 1.853565 -0.227394 -0.502679 18 1 0 1.114530 -0.555188 1.877868 19 1 0 0.048925 2.744576 0.386106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394079 0.000000 3 C 2.427687 1.407477 0.000000 4 C 2.796037 2.431053 1.411123 0.000000 5 C 2.422766 2.806075 2.441439 1.403720 0.000000 6 C 1.402970 2.427831 2.811860 2.423063 1.395369 7 H 4.081183 2.703413 2.177004 3.425311 4.602870 8 H 1.089573 2.154947 3.414405 3.885364 3.407465 9 H 2.155863 1.088178 2.164737 3.418487 3.894245 10 C 3.783748 2.527603 1.477122 2.467286 3.758388 11 C 4.267437 3.751931 2.457347 1.499616 2.551330 12 H 3.410931 3.895110 3.427403 2.164171 1.089077 13 H 2.161774 3.410757 3.899819 3.411079 2.158324 14 H 4.908546 4.197815 2.817887 2.196872 3.374552 15 O 6.011582 4.893532 3.909443 4.395136 5.641643 16 O 4.692726 4.050813 2.841575 2.375645 3.390897 17 S 4.721158 3.751532 2.751353 3.109206 4.260599 18 H 4.560849 3.352292 2.174026 2.815910 4.191406 19 H 4.856170 4.596965 3.421907 2.198651 2.725150 6 7 8 9 10 6 C 0.000000 7 H 4.860838 0.000000 8 H 2.160752 4.777173 0.000000 9 H 3.413494 2.486927 2.482031 0.000000 10 C 4.268285 1.095796 4.665039 2.765358 0.000000 11 C 3.802755 3.821898 5.352052 4.611976 2.727332 12 H 2.157783 5.550459 4.307488 4.983272 4.622118 13 H 1.088265 5.928291 2.484242 4.307721 5.352493 14 H 4.584203 3.755948 5.988182 4.930270 2.708530 15 O 6.334909 2.909771 6.843479 5.015740 2.695591 16 O 4.427846 3.633445 5.705357 4.750853 2.667169 17 S 4.936610 2.532275 5.598989 4.092599 1.959220 18 H 4.899376 1.755274 5.485891 3.612680 1.099934 19 H 4.094317 4.917430 5.923162 5.541176 3.825367 11 12 13 14 15 11 C 0.000000 12 H 2.794174 0.000000 13 H 4.688518 2.488224 0.000000 14 H 1.102828 3.635847 5.511835 0.000000 15 O 3.824676 6.251282 7.339416 3.792528 0.000000 16 O 1.464097 3.714505 5.314859 2.099758 2.756583 17 S 2.751261 4.892044 5.916604 3.061775 1.451841 18 H 2.702526 4.927119 5.978275 2.239156 2.894084 19 H 1.105053 2.517765 4.794547 1.804772 4.636143 16 17 18 19 16 O 0.000000 17 S 1.656639 0.000000 18 H 2.913964 2.514086 0.000000 19 H 2.012011 3.588770 3.774826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1731680 0.7236086 0.6056670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4320459751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000054 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640908113990E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.33D-06 Max=8.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.32D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000836031 0.000573400 0.002529934 2 6 0.001035259 -0.000459385 0.001059701 3 6 0.003738234 -0.001217691 -0.008403205 4 6 0.003725583 -0.001049980 -0.007114699 5 6 0.001866344 0.000065226 0.001750627 6 6 0.000066239 -0.000291137 0.002926625 7 1 0.000620738 0.000018853 -0.001192440 8 1 -0.000085301 0.000012199 0.000322338 9 1 -0.000113127 -0.000056972 0.000229777 10 6 0.008599519 0.002287128 -0.013264615 11 6 0.005144732 0.000038586 -0.005936847 12 1 0.000073013 0.000004264 0.000328594 13 1 0.000004583 0.000111880 0.000334104 14 1 -0.000440494 0.000303005 -0.000063471 15 8 -0.002612428 0.007446756 0.003965399 16 8 -0.000231640 0.009114534 0.006121340 17 16 -0.020439121 -0.016337151 0.017055121 18 1 -0.000155556 -0.000641963 -0.000345531 19 1 0.000039455 0.000078449 -0.000302751 ------------------------------------------------------------------- Cartesian Forces: Max 0.020439121 RMS 0.005414198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002979 at pt 33 Maximum DWI gradient std dev = 0.004149396 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.03732 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783490 -1.116032 -0.420475 2 6 0 -1.593562 -1.543669 0.169821 3 6 0 -0.635830 -0.601988 0.584728 4 6 0 -0.920672 0.774052 0.455584 5 6 0 -2.139049 1.196716 -0.094400 6 6 0 -3.059347 0.251975 -0.553171 7 1 0 0.938619 -2.056533 0.968417 8 1 0 -3.499042 -1.849881 -0.790019 9 1 0 -1.387939 -2.607289 0.272063 10 6 0 0.757713 -0.975147 0.914201 11 6 0 0.254015 1.690630 0.640176 12 1 0 -2.347979 2.259912 -0.204049 13 1 0 -3.985055 0.575925 -1.024973 14 1 0 0.709808 1.640536 1.643858 15 8 0 3.198086 -0.608183 -0.122519 16 8 0 1.239350 1.312397 -0.357593 17 16 0 1.843560 -0.235425 -0.494912 18 1 0 1.112675 -0.565378 1.873345 19 1 0 0.048554 2.746347 0.382071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395440 0.000000 3 C 2.426338 1.405759 0.000000 4 C 2.794636 2.430282 1.411134 0.000000 5 C 2.422898 2.806613 2.440537 1.401988 0.000000 6 C 1.401838 2.428081 2.810249 2.421586 1.396408 7 H 4.082604 2.704205 2.177569 3.425226 4.602744 8 H 1.089546 2.155438 3.412499 3.883882 3.408111 9 H 2.156622 1.088128 2.164407 3.418404 3.894730 10 C 3.786994 2.530970 1.479784 2.467185 3.758390 11 C 4.269516 3.754392 2.459878 1.501359 2.551530 12 H 3.410793 3.895658 3.426966 2.163355 1.089064 13 H 2.161457 3.411664 3.898195 3.409068 2.158492 14 H 4.905433 4.197316 2.821598 2.195736 3.366675 15 O 6.010486 4.890857 3.898609 4.382801 5.634134 16 O 4.699411 4.057175 2.840623 2.369972 3.390609 17 S 4.710690 3.737268 2.728986 3.092485 4.251189 18 H 4.554660 3.344064 2.172359 2.817556 4.189356 19 H 4.856184 4.598459 3.423565 2.198806 2.722863 6 7 8 9 10 6 C 0.000000 7 H 4.860881 0.000000 8 H 2.160377 4.777828 0.000000 9 H 3.413211 2.490203 2.481621 0.000000 10 C 4.269538 1.097753 4.667921 2.771290 0.000000 11 C 3.804230 3.823304 5.354074 4.615586 2.726751 12 H 2.158643 5.550505 4.307981 4.983774 4.621841 13 H 1.088337 5.928407 2.485145 4.308151 5.353510 14 H 4.578380 3.765222 5.985081 4.932179 2.715970 15 O 6.330940 2.897076 6.843895 5.018341 2.676729 16 O 4.431878 3.632964 5.713086 4.760573 2.661258 17 S 4.927418 2.505330 5.589003 4.081246 1.926616 18 H 4.895080 1.752921 5.478265 3.603689 1.101756 19 H 4.093362 4.919723 5.923221 5.544099 3.825648 11 12 13 14 15 11 C 0.000000 12 H 2.794131 0.000000 13 H 4.688817 2.487920 0.000000 14 H 1.103465 3.626079 5.504344 0.000000 15 O 3.812323 6.244314 7.335807 3.790561 0.000000 16 O 1.452408 3.713528 5.318101 2.096163 2.753277 17 S 2.743131 4.886748 5.908638 3.062509 1.453398 18 H 2.710642 4.926861 5.974083 2.254113 2.886910 19 H 1.106060 2.514663 4.791712 1.803380 4.628935 16 17 18 19 16 O 0.000000 17 S 1.667237 0.000000 18 H 2.918762 2.500340 0.000000 19 H 2.005321 3.589165 3.784676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1812139 0.7264005 0.6064516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6612063102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000044 -0.000034 -0.000057 Rot= 1.000000 -0.000065 -0.000056 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.663069602574E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.17D-09 Max=6.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662993 0.000297341 0.002707576 2 6 0.000944241 -0.000578021 0.000353848 3 6 0.003402823 -0.000956828 -0.007631040 4 6 0.003396977 -0.000776540 -0.006138565 5 6 0.001439920 0.000016189 0.001114886 6 6 -0.000022095 -0.000092657 0.002884728 7 1 0.000364303 -0.000123531 -0.000881470 8 1 -0.000140745 0.000021032 0.000406120 9 1 -0.000085028 -0.000055039 0.000209660 10 6 0.005312105 0.000150978 -0.009220054 11 6 0.002176193 0.001316801 -0.003264650 12 1 0.000035357 0.000003097 0.000314602 13 1 -0.000053123 0.000068012 0.000390537 14 1 -0.000326741 0.000250448 -0.000039729 15 8 -0.002639459 0.007569745 0.004034795 16 8 0.003427431 0.006679346 0.003551476 17 16 -0.016397087 -0.013311444 0.011682916 18 1 -0.000112200 -0.000596803 -0.000284040 19 1 -0.000059881 0.000117873 -0.000191597 ------------------------------------------------------------------- Cartesian Forces: Max 0.016397087 RMS 0.004200997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001727 at pt 33 Maximum DWI gradient std dev = 0.003464254 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.30559 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784754 -1.115653 -0.415445 2 6 0 -1.591946 -1.544793 0.169866 3 6 0 -0.630200 -0.603530 0.571673 4 6 0 -0.914782 0.772827 0.445089 5 6 0 -2.136677 1.196731 -0.092853 6 6 0 -3.059555 0.251832 -0.547894 7 1 0 0.943790 -2.060162 0.952295 8 1 0 -3.502730 -1.849427 -0.780418 9 1 0 -1.389443 -2.608581 0.276041 10 6 0 0.764949 -0.976568 0.900466 11 6 0 0.256908 1.693375 0.635199 12 1 0 -2.347514 2.260038 -0.197701 13 1 0 -3.986855 0.577041 -1.015858 14 1 0 0.703636 1.645688 1.643468 15 8 0 3.194609 -0.597703 -0.116891 16 8 0 1.245384 1.320419 -0.353372 17 16 0 1.833564 -0.243571 -0.488583 18 1 0 1.110414 -0.577627 1.869266 19 1 0 0.047148 2.748994 0.378067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.424618 1.404415 0.000000 4 C 2.793505 2.430156 1.411159 0.000000 5 C 2.423053 2.807438 2.439674 1.400751 0.000000 6 C 1.401097 2.428357 2.808352 2.420228 1.396997 7 H 4.082260 2.703286 2.178094 3.425985 4.603147 8 H 1.089551 2.155676 3.410549 3.882726 3.408508 9 H 2.157285 1.088084 2.164273 3.418743 3.895490 10 C 3.788318 2.532116 1.481115 2.467640 3.758902 11 C 4.271557 3.757729 2.463081 1.502135 2.550680 12 H 3.410847 3.896501 3.426532 2.162798 1.089067 13 H 2.161194 3.412288 3.896298 3.407393 2.158497 14 H 4.902345 4.197662 2.826100 2.194829 3.359130 15 O 6.009175 4.887772 3.886298 4.368211 5.625227 16 O 4.709598 4.066160 2.841672 2.367217 3.394335 17 S 4.700503 3.723016 2.706260 3.075421 4.241920 18 H 4.547714 3.335583 2.171210 2.820182 4.188301 19 H 4.856421 4.600715 3.425741 2.198872 2.720364 6 7 8 9 10 6 C 0.000000 7 H 4.860314 0.000000 8 H 2.160037 4.776845 0.000000 9 H 3.413225 2.490393 2.481613 0.000000 10 C 4.270076 1.099476 4.669084 2.773947 0.000000 11 C 3.804824 3.829020 5.356333 4.620205 2.730763 12 H 2.159289 5.551513 4.308339 4.984554 4.622663 13 H 1.088410 5.927877 2.485470 4.308566 5.354030 14 H 4.572364 3.777396 5.982021 4.934536 2.726176 15 O 6.326298 2.889313 6.845541 5.021111 2.661165 16 O 4.439845 3.636489 5.724935 4.772370 2.660653 17 S 4.918491 2.483511 5.580320 4.070097 1.899652 18 H 4.890737 1.751145 5.469863 3.593386 1.103210 19 H 4.092044 4.925615 5.923614 5.547776 3.829876 11 12 13 14 15 11 C 0.000000 12 H 2.792462 0.000000 13 H 4.688466 2.487829 0.000000 14 H 1.103833 3.616192 5.496792 0.000000 15 O 3.800627 6.236051 7.332229 3.786372 0.000000 16 O 1.446877 3.716992 5.326145 2.094436 2.744921 17 S 2.738702 4.882016 5.901584 3.064585 1.454650 18 H 2.721919 4.927673 5.969870 2.271472 2.879078 19 H 1.106548 2.510974 4.788902 1.802637 4.620809 16 17 18 19 16 O 0.000000 17 S 1.676396 0.000000 18 H 2.925904 2.488772 0.000000 19 H 2.002897 3.591352 3.797449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1873837 0.7290676 0.6071012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8374915730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000127 -0.000079 0.000037 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680288629378E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702819 0.000104885 0.002691221 2 6 0.000789933 -0.000596931 -0.000250249 3 6 0.002625882 -0.000755195 -0.006433847 4 6 0.002940824 -0.000528933 -0.005220290 5 6 0.001151884 -0.000016662 0.000596181 6 6 -0.000197898 -0.000046027 0.002798672 7 1 0.000135151 -0.000219376 -0.000594137 8 1 -0.000181494 0.000023147 0.000454408 9 1 -0.000051062 -0.000047674 0.000146123 10 6 0.002612501 -0.001503245 -0.005642710 11 6 0.001177742 0.001510334 -0.002287180 12 1 0.000017670 -0.000002710 0.000258585 13 1 -0.000099924 0.000036280 0.000430084 14 1 -0.000257293 0.000213757 -0.000038613 15 8 -0.002422725 0.007458856 0.003980842 16 8 0.004915726 0.004956110 0.002723618 17 16 -0.012272576 -0.010147296 0.006745214 18 1 -0.000123991 -0.000547681 -0.000179458 19 1 -0.000057531 0.000108363 -0.000178466 ------------------------------------------------------------------- Cartesian Forces: Max 0.012272576 RMS 0.003209761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000993 at pt 33 Maximum DWI gradient std dev = 0.003494083 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 4.57390 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786662 -1.115533 -0.409325 2 6 0 -1.590406 -1.546194 0.168723 3 6 0 -0.625069 -0.605123 0.558272 4 6 0 -0.908442 0.771751 0.433838 5 6 0 -2.134226 1.196680 -0.091982 6 6 0 -3.060301 0.251692 -0.541434 7 1 0 0.945035 -2.066728 0.938885 8 1 0 -3.508396 -1.848910 -0.767682 9 1 0 -1.390503 -2.610033 0.278882 10 6 0 0.768813 -0.981272 0.890246 11 6 0 0.259352 1.696567 0.630245 12 1 0 -2.347115 2.260075 -0.191712 13 1 0 -3.990288 0.577846 -1.003552 14 1 0 0.697344 1.651207 1.642762 15 8 0 3.190789 -0.584834 -0.110012 16 8 0 1.254533 1.327884 -0.348819 17 16 0 1.824332 -0.251228 -0.484340 18 1 0 1.106952 -0.591679 1.866497 19 1 0 0.046119 2.751693 0.372691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396652 0.000000 3 C 2.422654 1.403296 0.000000 4 C 2.792933 2.430685 1.411228 0.000000 5 C 2.423367 2.808392 2.438622 1.399856 0.000000 6 C 1.400583 2.428437 2.806037 2.419114 1.397364 7 H 4.080197 2.700476 2.178619 3.427450 4.603734 8 H 1.089569 2.155731 3.408627 3.882174 3.408890 9 H 2.157875 1.088049 2.164166 3.419482 3.896374 10 C 3.787917 2.530938 1.481418 2.468721 3.759771 11 C 4.273969 3.761663 2.466811 1.502532 2.549649 12 H 3.411053 3.897462 3.425972 2.162453 1.089072 13 H 2.160868 3.412508 3.894022 3.406092 2.158444 14 H 4.899409 4.198805 2.831239 2.193966 3.351674 15 O 6.008423 4.884848 3.873988 4.351987 5.615149 16 O 4.722838 4.076991 2.844685 2.366494 3.401009 17 S 4.691899 3.709968 2.685488 3.059018 4.233268 18 H 4.540266 3.327052 2.170605 2.823697 4.187971 19 H 4.857121 4.603439 3.428286 2.198885 2.718067 6 7 8 9 10 6 C 0.000000 7 H 4.858923 0.000000 8 H 2.159746 4.774188 0.000000 9 H 3.413300 2.487071 2.481951 0.000000 10 C 4.269897 1.100742 4.668623 2.772954 0.000000 11 C 3.805337 3.837683 5.359154 4.625179 2.738243 12 H 2.159755 5.553173 4.308604 4.985431 4.624497 13 H 1.088487 5.926571 2.485357 4.308839 5.354097 14 H 4.566098 3.792075 5.979072 4.937351 2.738856 15 O 6.321553 2.887837 6.849051 5.024033 2.650216 16 O 4.451189 3.643811 5.740467 4.785124 2.665222 17 S 4.910787 2.468759 5.574124 4.059757 1.880577 18 H 4.886246 1.749986 5.460858 3.582116 1.104168 19 H 4.090901 4.934146 5.924573 5.551647 3.837340 11 12 13 14 15 11 C 0.000000 12 H 2.790488 0.000000 13 H 4.688311 2.487769 0.000000 14 H 1.104122 3.606210 5.488986 0.000000 15 O 3.787625 6.226441 7.329263 3.780127 0.000000 16 O 1.443911 3.723645 5.338480 2.093177 2.732144 17 S 2.735941 4.877832 5.896333 3.068212 1.455548 18 H 2.735473 4.929433 5.965469 2.290932 2.872109 19 H 1.106839 2.507551 4.786672 1.802288 4.610246 16 17 18 19 16 O 0.000000 17 S 1.684231 0.000000 18 H 2.934983 2.481326 0.000000 19 H 2.002017 3.593616 3.812474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1920133 0.7314075 0.6075444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9620400393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000213 -0.000133 0.000111 Rot= 1.000000 -0.000049 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693890685922E-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=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000899498 -0.000015769 0.002513007 2 6 0.000509602 -0.000560122 -0.000670209 3 6 0.001738971 -0.000646062 -0.005031153 4 6 0.002445111 -0.000379528 -0.004399908 5 6 0.000958786 -0.000050614 0.000181506 6 6 -0.000422745 -0.000039869 0.002697832 7 1 -0.000015182 -0.000250051 -0.000386656 8 1 -0.000203964 0.000025088 0.000454119 9 1 -0.000026403 -0.000041999 0.000058693 10 6 0.000850549 -0.002332943 -0.003211616 11 6 0.000966268 0.001184305 -0.001979881 12 1 0.000021472 -0.000008063 0.000173113 13 1 -0.000129393 0.000022634 0.000449293 14 1 -0.000211499 0.000176985 -0.000048508 15 8 -0.002031402 0.007125498 0.003754646 16 8 0.005303367 0.003567410 0.002497313 17 16 -0.008696496 -0.007371270 0.003245809 18 1 -0.000140441 -0.000479971 -0.000097492 19 1 -0.000017104 0.000074340 -0.000199908 ------------------------------------------------------------------- Cartesian Forces: Max 0.008696496 RMS 0.002482282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000434 at pt 33 Maximum DWI gradient std dev = 0.003268282 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26834 NET REACTION COORDINATE UP TO THIS POINT = 4.84224 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789657 -1.115614 -0.402463 2 6 0 -1.589429 -1.547770 0.166453 3 6 0 -0.621140 -0.606889 0.545731 4 6 0 -0.902073 0.770692 0.422264 5 6 0 -2.131699 1.196519 -0.091959 6 6 0 -3.061881 0.251570 -0.533829 7 1 0 0.943031 -2.075150 0.927951 8 1 0 -3.516004 -1.848298 -0.752871 9 1 0 -1.391265 -2.611618 0.279443 10 6 0 0.769785 -0.988263 0.882969 11 6 0 0.262030 1.699305 0.624781 12 1 0 -2.346235 2.259979 -0.187446 13 1 0 -3.995407 0.578675 -0.988267 14 1 0 0.690971 1.656650 1.641594 15 8 0 3.187099 -0.569997 -0.102212 16 8 0 1.265940 1.334324 -0.343635 17 16 0 1.816440 -0.257983 -0.482025 18 1 0 1.102391 -0.606475 1.864789 19 1 0 0.046216 2.753730 0.365422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396772 0.000000 3 C 2.420814 1.402388 0.000000 4 C 2.793080 2.431699 1.411345 0.000000 5 C 2.423898 2.809263 2.437358 1.399190 0.000000 6 C 1.400198 2.428196 2.803501 2.418341 1.397647 7 H 4.077214 2.696546 2.179109 3.429132 4.604129 8 H 1.089583 2.155729 3.407008 3.882356 3.409401 9 H 2.158361 1.088029 2.164010 3.420486 3.897190 10 C 3.786579 2.528306 1.481165 2.470077 3.760634 11 C 4.276891 3.765828 2.470783 1.502821 2.548813 12 H 3.411376 3.898327 3.425263 2.162250 1.089078 13 H 2.160467 3.412313 3.891579 3.405170 2.158357 14 H 4.896773 4.200544 2.836575 2.193052 3.344307 15 O 6.009115 4.882974 3.863143 4.335187 5.604489 16 O 4.738515 4.088984 2.849623 2.367397 3.409734 17 S 4.685935 3.699192 2.668298 3.044048 4.225580 18 H 4.532956 3.319077 2.170363 2.827604 4.187958 19 H 4.858358 4.606281 3.430981 2.198846 2.716140 6 7 8 9 10 6 C 0.000000 7 H 4.856928 0.000000 8 H 2.159549 4.770705 0.000000 9 H 3.413241 2.481390 2.482509 0.000000 10 C 4.269212 1.101526 4.667293 2.769415 0.000000 11 C 3.806139 3.847361 5.362551 4.629978 2.747272 12 H 2.160055 5.554883 4.308829 4.986221 4.626710 13 H 1.088569 5.924766 2.485043 4.308899 5.353866 14 H 4.559672 3.807775 5.976350 4.940573 2.752688 15 O 6.317516 2.891809 6.854853 5.027453 2.643659 16 O 4.465262 3.653179 5.758781 4.797856 2.673039 17 S 4.905134 2.460279 5.571124 4.050778 1.868691 18 H 4.881677 1.749305 5.451958 3.571027 1.104699 19 H 4.090198 4.943561 5.926099 5.555240 3.846286 11 12 13 14 15 11 C 0.000000 12 H 2.788747 0.000000 13 H 4.688657 2.487542 0.000000 14 H 1.104409 3.596389 5.480906 0.000000 15 O 3.772834 6.215610 7.327546 3.772197 0.000000 16 O 1.441831 3.732163 5.354282 2.091798 2.715801 17 S 2.733530 4.873887 5.893543 3.072826 1.456131 18 H 2.749627 4.931658 5.960877 2.311021 2.866431 19 H 1.107092 2.504651 4.785191 1.802195 4.596845 16 17 18 19 16 O 0.000000 17 S 1.690457 0.000000 18 H 2.944586 2.477670 0.000000 19 H 2.001300 3.594757 3.828130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1960418 0.7332202 0.6077159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0425971444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000279 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704970823605E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.63D-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 -0.001136123 -0.000059047 0.002261379 2 6 0.000156376 -0.000499649 -0.000872308 3 6 0.001005249 -0.000611012 -0.003766728 4 6 0.001960508 -0.000341385 -0.003670947 5 6 0.000805832 -0.000092322 -0.000135883 6 6 -0.000651076 -0.000007964 0.002573237 7 1 -0.000081944 -0.000232551 -0.000267310 8 1 -0.000210824 0.000029440 0.000417418 9 1 -0.000020097 -0.000039943 -0.000019696 10 6 -0.000034480 -0.002428236 -0.001957724 11 6 0.000906361 0.000741768 -0.001820658 12 1 0.000037356 -0.000009708 0.000083029 13 1 -0.000142720 0.000023290 0.000447995 14 1 -0.000177655 0.000137154 -0.000059342 15 8 -0.001547315 0.006596794 0.003401831 16 8 0.005150474 0.002431647 0.002319264 17 16 -0.005900959 -0.005276030 0.001338281 18 1 -0.000137460 -0.000398463 -0.000059124 19 1 0.000018497 0.000036220 -0.000212714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596794 RMS 0.001978872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000155 at pt 33 Maximum DWI gradient std dev = 0.003183983 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26866 NET REACTION COORDINATE UP TO THIS POINT = 5.11089 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793992 -1.115741 -0.395108 2 6 0 -1.589436 -1.549432 0.163386 3 6 0 -0.618573 -0.608961 0.534483 4 6 0 -0.896038 0.769434 0.410735 5 6 0 -2.129168 1.196208 -0.092836 6 6 0 -3.064504 0.251593 -0.525215 7 1 0 0.939204 -2.084165 0.918374 8 1 0 -3.525345 -1.847455 -0.737030 9 1 0 -1.392248 -2.613341 0.277493 10 6 0 0.768940 -0.996205 0.877191 11 6 0 0.264970 1.701138 0.618773 12 1 0 -2.344451 2.259765 -0.185702 13 1 0 -4.002094 0.579900 -0.970520 14 1 0 0.684557 1.661559 1.639934 15 8 0 3.183998 -0.553793 -0.093843 16 8 0 1.278757 1.339464 -0.337979 17 16 0 1.810155 -0.263788 -0.480954 18 1 0 1.097266 -0.621002 1.863306 19 1 0 0.047399 2.754754 0.356548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419382 1.401704 0.000000 4 C 2.793831 2.432924 1.411479 0.000000 5 C 2.424555 2.809893 2.435993 1.398688 0.000000 6 C 1.399895 2.427692 2.801087 2.417934 1.397893 7 H 4.074289 2.692575 2.179511 3.430574 4.604160 8 H 1.089585 2.155763 3.405868 3.883134 3.410012 9 H 2.158723 1.088029 2.163830 3.421571 3.897802 10 C 3.785170 2.525373 1.480743 2.471278 3.761204 11 C 4.280187 3.769934 2.474734 1.503094 2.548183 12 H 3.411741 3.898960 3.424457 2.162110 1.089093 13 H 2.160048 3.411850 3.889298 3.404610 2.158244 14 H 4.894394 4.202583 2.841730 2.192054 3.337078 15 O 6.011897 4.882943 3.854527 4.318822 5.593946 16 O 4.755899 4.101660 2.856118 2.369650 3.419732 17 S 4.683093 3.691243 2.654991 3.030865 4.219063 18 H 4.526267 3.312111 2.170259 2.831350 4.187914 19 H 4.859960 4.608965 3.433622 2.198751 2.714489 6 7 8 9 10 6 C 0.000000 7 H 4.854831 0.000000 8 H 2.159454 4.767452 0.000000 9 H 3.413008 2.475162 2.483132 0.000000 10 C 4.268376 1.101971 4.665964 2.765050 0.000000 11 C 3.807267 3.856536 5.366303 4.634391 2.756162 12 H 2.160208 5.556176 4.309029 4.986823 4.628637 13 H 1.088650 5.922971 2.484725 4.308784 5.353588 14 H 4.553167 3.823080 5.973811 4.944102 2.766335 15 O 6.314943 2.899262 6.863129 5.032063 2.640292 16 O 4.481343 3.662642 5.778849 4.810171 2.681772 17 S 4.902028 2.455696 5.571458 4.043641 1.861484 18 H 4.877170 1.748922 5.443756 3.561166 1.104989 19 H 4.089897 4.952383 5.927963 5.558352 3.855047 11 12 13 14 15 11 C 0.000000 12 H 2.787170 0.000000 13 H 4.689441 2.487100 0.000000 14 H 1.104712 3.586876 5.472582 0.000000 15 O 3.756762 6.203893 7.327601 3.763107 0.000000 16 O 1.440121 3.741360 5.372563 2.090205 2.697029 17 S 2.730922 4.869932 5.893533 3.077678 1.456503 18 H 2.762954 4.933829 5.956191 2.330302 2.861712 19 H 1.107342 2.501997 4.784296 1.802256 4.581222 16 17 18 19 16 O 0.000000 17 S 1.695064 0.000000 18 H 2.953307 2.476160 0.000000 19 H 2.000415 3.594485 3.842951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2005050 0.7344006 0.6075737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0905974479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000321 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714217129996E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-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=4.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322752 -0.000035849 0.002017223 2 6 -0.000178028 -0.000429566 -0.000896023 3 6 0.000500141 -0.000608478 -0.002834038 4 6 0.001518132 -0.000365072 -0.003042875 5 6 0.000657230 -0.000127900 -0.000349327 6 6 -0.000837083 0.000056421 0.002407066 7 1 -0.000095691 -0.000196030 -0.000207196 8 1 -0.000208134 0.000034966 0.000368877 9 1 -0.000029454 -0.000037861 -0.000068330 10 6 -0.000371556 -0.002151733 -0.001436337 11 6 0.000811598 0.000359659 -0.001661474 12 1 0.000052544 -0.000008882 0.000010293 13 1 -0.000143647 0.000030336 0.000428814 14 1 -0.000151763 0.000099358 -0.000066860 15 8 -0.001041415 0.005919282 0.003007151 16 8 0.004666810 0.001569389 0.002077496 17 16 -0.003740533 -0.003793011 0.000502874 18 1 -0.000122712 -0.000319895 -0.000050071 19 1 0.000036312 0.000004866 -0.000207264 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919282 RMS 0.001609616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 27 Maximum DWI gradient std dev = 0.003661391 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 5.37981 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799745 -1.115718 -0.387282 2 6 0 -1.590655 -1.551113 0.159905 3 6 0 -0.617175 -0.611422 0.524231 4 6 0 -0.890563 0.767816 0.399377 5 6 0 -2.126758 1.195759 -0.094522 6 6 0 -3.068255 0.251910 -0.515759 7 1 0 0.934679 -2.093047 0.909068 8 1 0 -3.536285 -1.846223 -0.720530 9 1 0 -1.394056 -2.615188 0.273604 10 6 0 0.767167 -1.004265 0.871695 11 6 0 0.267938 1.701968 0.612342 12 1 0 -2.341707 2.259493 -0.186487 13 1 0 -4.010159 0.581771 -0.950871 14 1 0 0.678030 1.665677 1.637814 15 8 0 3.181854 -0.536791 -0.085086 16 8 0 1.292161 1.343313 -0.332104 17 16 0 1.805644 -0.268747 -0.480493 18 1 0 1.091878 -0.634840 1.861405 19 1 0 0.049239 2.754727 0.346612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418426 1.401220 0.000000 4 C 2.794908 2.434113 1.411605 0.000000 5 C 2.425190 2.810239 2.434667 1.398303 0.000000 6 C 1.399646 2.427079 2.799056 2.417846 1.398109 7 H 4.072053 2.689284 2.179808 3.431593 4.603893 8 H 1.089579 2.155859 3.405197 3.884229 3.410616 9 H 2.158968 1.088042 2.163662 3.422578 3.898164 10 C 3.784219 2.522898 1.480358 2.472129 3.761447 11 C 4.283606 3.773804 2.478500 1.503368 2.547640 12 H 3.412062 3.899331 3.423636 2.161980 1.089123 13 H 2.159677 3.411307 3.887413 3.404360 2.158128 14 H 4.892044 4.204627 2.846542 2.190973 3.329962 15 O 6.017143 4.885255 3.848306 4.303636 5.584191 16 O 4.774262 4.114657 2.863540 2.372877 3.430339 17 S 4.683552 3.686383 2.645173 3.019630 4.213969 18 H 4.520240 3.306152 2.170126 2.834615 4.187644 19 H 4.861651 4.611330 3.436075 2.198596 2.712921 6 7 8 9 10 6 C 0.000000 7 H 4.853085 0.000000 8 H 2.159431 4.765084 0.000000 9 H 3.412665 2.469707 2.483698 0.000000 10 C 4.267724 1.102227 4.665166 2.761100 0.000000 11 C 3.808603 3.864548 5.370131 4.638405 2.764089 12 H 2.160251 5.556937 4.309190 4.987207 4.630007 13 H 1.088722 5.921609 2.484505 4.308582 5.353513 14 H 4.546566 3.837310 5.971237 4.947769 2.779114 15 O 6.314380 2.908620 6.873994 5.038585 2.639067 16 O 4.498680 3.671086 5.799819 4.822071 2.689958 17 S 4.901756 2.453065 5.575145 4.038876 1.856833 18 H 4.872776 1.748720 5.436334 3.552852 1.105186 19 H 4.089810 4.959967 5.929882 5.560972 3.862790 11 12 13 14 15 11 C 0.000000 12 H 2.785535 0.000000 13 H 4.690478 2.486517 0.000000 14 H 1.105027 3.577639 5.463997 0.000000 15 O 3.740235 6.191867 7.329790 3.753450 0.000000 16 O 1.438626 3.750412 5.392348 2.088457 2.677078 17 S 2.728103 4.866103 5.896457 3.082326 1.456760 18 H 2.774835 4.935639 5.951456 2.348115 2.857698 19 H 1.107584 2.499215 4.783713 1.802389 4.564398 16 17 18 19 16 O 0.000000 17 S 1.698359 0.000000 18 H 2.960521 2.475473 0.000000 19 H 1.999400 3.593112 3.856275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2060376 0.7349127 0.6070860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135775228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000355 -0.000193 0.000072 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722002970714E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-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=3.95D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428752 0.000023573 0.001816750 2 6 -0.000441384 -0.000355353 -0.000811610 3 6 0.000189728 -0.000605501 -0.002225189 4 6 0.001133725 -0.000399049 -0.002526970 5 6 0.000499876 -0.000143802 -0.000460793 6 6 -0.000953445 0.000134000 0.002197826 7 1 -0.000087008 -0.000158869 -0.000177851 8 1 -0.000200091 0.000040654 0.000325710 9 1 -0.000046104 -0.000033604 -0.000086430 10 6 -0.000447282 -0.001789802 -0.001248084 11 6 0.000664178 0.000084397 -0.001481075 12 1 0.000059392 -0.000007888 -0.000035402 13 1 -0.000135460 0.000037821 0.000396009 14 1 -0.000132166 0.000067219 -0.000070067 15 8 -0.000565915 0.005145204 0.002635048 16 8 0.003981977 0.000954865 0.001783495 17 16 -0.002023047 -0.002721537 0.000209931 18 1 -0.000107432 -0.000255778 -0.000052672 19 1 0.000039212 -0.000016551 -0.000188624 ------------------------------------------------------------------- Cartesian Forces: Max 0.005145204 RMS 0.001318741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004445580 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 5.64881 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806896 -1.115387 -0.378866 2 6 0 -1.593161 -1.552750 0.156333 3 6 0 -0.616662 -0.614281 0.514422 4 6 0 -0.885783 0.765777 0.388160 5 6 0 -2.124646 1.195233 -0.096825 6 6 0 -3.073111 0.252633 -0.505652 7 1 0 0.930042 -2.101580 0.899217 8 1 0 -3.548783 -1.844483 -0.703192 9 1 0 -1.397145 -2.617100 0.268636 10 6 0 0.764993 -1.012138 0.865737 11 6 0 0.270642 1.701869 0.605631 12 1 0 -2.338273 2.259236 -0.189258 13 1 0 -4.019372 0.584389 -0.929879 14 1 0 0.671264 1.668885 1.635290 15 8 0 3.180944 -0.519555 -0.075953 16 8 0 1.305380 1.345999 -0.326286 17 16 0 1.803101 -0.272920 -0.480233 18 1 0 1.086248 -0.648090 1.858758 19 1 0 0.051268 2.753769 0.336136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417891 1.400894 0.000000 4 C 2.796029 2.435096 1.411711 0.000000 5 C 2.425690 2.810334 2.433512 1.398007 0.000000 6 C 1.399437 2.426496 2.797541 2.417978 1.398291 7 H 4.070722 2.686940 2.180004 3.432220 4.603498 8 H 1.089572 2.156003 3.404896 3.885367 3.411117 9 H 2.159120 1.088060 2.163527 3.423395 3.898294 10 C 3.783925 2.521192 1.480096 2.472676 3.761519 11 C 4.286887 3.777324 2.481970 1.503623 2.547063 12 H 3.412277 3.899469 3.422895 2.161841 1.089166 13 H 2.159386 3.410824 3.886033 3.404336 2.158031 14 H 4.889436 4.206407 2.850955 2.189825 3.322903 15 O 6.025031 4.890146 3.844389 4.290193 5.575860 16 O 4.792911 4.127615 2.871189 2.376612 3.440997 17 S 4.687441 3.684804 2.638393 3.010498 4.210662 18 H 4.514632 3.300893 2.169858 2.837356 4.187121 19 H 4.863198 4.613305 3.438266 2.198382 2.711290 6 7 8 9 10 6 C 0.000000 7 H 4.851929 0.000000 8 H 2.159441 4.763790 0.000000 9 H 3.412294 2.465603 2.484136 0.000000 10 C 4.267481 1.102382 4.665084 2.758129 0.000000 11 C 3.809976 3.871333 5.373792 4.642044 2.770897 12 H 2.160219 5.557281 4.309289 4.987388 4.630892 13 H 1.088779 5.920872 2.484403 4.308368 5.353810 14 H 4.539795 3.850347 5.968337 4.951335 2.790856 15 O 6.316179 2.918958 6.887532 5.047508 2.639363 16 O 4.516503 3.678116 5.821008 4.833604 2.696989 17 S 4.904518 2.451349 5.582310 4.037024 1.853577 18 H 4.868470 1.748643 5.429407 3.545805 1.105363 19 H 4.089747 4.966257 5.931652 5.563154 3.869358 11 12 13 14 15 11 C 0.000000 12 H 2.783693 0.000000 13 H 4.691564 2.485905 0.000000 14 H 1.105343 3.568585 5.455116 0.000000 15 O 3.724129 6.180313 7.334333 3.743810 0.000000 16 O 1.437287 3.758854 5.412703 2.086657 2.657198 17 S 2.725312 4.862866 5.902403 3.086600 1.456956 18 H 2.785291 4.937029 5.946668 2.364428 2.854362 19 H 1.107811 2.496099 4.783212 1.802545 4.547454 16 17 18 19 16 O 0.000000 17 S 1.700684 0.000000 18 H 2.966282 2.474977 0.000000 19 H 1.998353 3.591131 3.868101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2128648 0.7347478 0.6062248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1140194960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000394 -0.000191 0.000038 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728570119082E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001457752 0.000089095 0.001660632 2 6 -0.000620778 -0.000280739 -0.000679160 3 6 0.000014690 -0.000585938 -0.001846098 4 6 0.000811246 -0.000415761 -0.002113207 5 6 0.000337929 -0.000139747 -0.000486800 6 6 -0.000999244 0.000204027 0.001961346 7 1 -0.000072614 -0.000127699 -0.000164605 8 1 -0.000188072 0.000045865 0.000292905 9 1 -0.000062454 -0.000027787 -0.000083699 10 6 -0.000419467 -0.001465718 -0.001190547 11 6 0.000490271 -0.000091679 -0.001290621 12 1 0.000056867 -0.000007446 -0.000055817 13 1 -0.000121551 0.000042944 0.000354636 14 1 -0.000116710 0.000041423 -0.000069625 15 8 -0.000156900 0.004326836 0.002323240 16 8 0.003215567 0.000534036 0.001458989 17 16 -0.000649508 -0.001903749 0.000150294 18 1 -0.000095247 -0.000209251 -0.000058257 19 1 0.000033729 -0.000028713 -0.000163607 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326836 RMS 0.001085646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005391379 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 5.91781 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815339 -1.114657 -0.369724 2 6 0 -1.596910 -1.554282 0.152915 3 6 0 -0.616781 -0.617472 0.504573 4 6 0 -0.881801 0.763347 0.377042 5 6 0 -2.123028 1.194704 -0.099491 6 6 0 -3.078973 0.253813 -0.495095 7 1 0 0.925530 -2.109782 0.888128 8 1 0 -3.562767 -1.842192 -0.684688 9 1 0 -1.401734 -2.618997 0.263374 10 6 0 0.762697 -1.019781 0.858861 11 6 0 0.272830 1.700980 0.598782 12 1 0 -2.334585 2.259054 -0.193237 13 1 0 -4.029466 0.587728 -0.908122 14 1 0 0.664203 1.671115 1.632408 15 8 0 3.181434 -0.502707 -0.066331 16 8 0 1.317721 1.347674 -0.320847 17 16 0 1.802722 -0.276278 -0.479950 18 1 0 1.080328 -0.661126 1.855207 19 1 0 0.053116 2.752068 0.325568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396778 0.000000 3 C 2.417694 1.400689 0.000000 4 C 2.796985 2.435779 1.411794 0.000000 5 C 2.425999 2.810237 2.432623 1.397783 0.000000 6 C 1.399261 2.426032 2.796580 2.418225 1.398431 7 H 4.070205 2.685484 2.180098 3.432569 4.603122 8 H 1.089568 2.156168 3.404866 3.886346 3.411457 9 H 2.159197 1.088078 2.163430 3.423960 3.898237 10 C 3.784279 2.520278 1.479977 2.473070 3.761622 11 C 4.289826 3.780405 2.485056 1.503828 2.546378 12 H 3.412359 3.899425 3.422308 2.161698 1.089213 13 H 2.159188 3.410474 3.885181 3.404450 2.157964 14 H 4.886335 4.207697 2.854919 2.188633 3.315886 15 O 6.035546 4.897597 3.842595 4.278943 5.569526 16 O 4.811200 4.140154 2.878439 2.380416 3.451254 17 S 4.694839 3.686640 2.634330 3.003651 4.209519 18 H 4.509127 3.295927 2.169401 2.839727 4.186460 19 H 4.864466 4.614873 3.440146 2.198120 2.709550 6 7 8 9 10 6 C 0.000000 7 H 4.851384 0.000000 8 H 2.159453 4.763419 0.000000 9 H 3.411955 2.462879 2.484414 0.000000 10 C 4.267747 1.102485 4.665677 2.756239 0.000000 11 C 3.811226 3.877067 5.377097 4.645306 2.776717 12 H 2.160144 5.557376 4.309312 4.987392 4.631504 13 H 1.088820 5.920732 2.484400 4.308186 5.354544 14 H 4.532811 3.862309 5.964858 4.954534 2.801606 15 O 6.320510 2.929639 6.903682 5.058934 2.640763 16 O 4.534072 3.683672 5.841814 4.844711 2.702704 17 S 4.910414 2.450069 5.593074 4.038490 1.851179 18 H 4.864239 1.748660 5.422574 3.539466 1.105545 19 H 4.089590 4.971436 5.933166 5.564961 3.874888 11 12 13 14 15 11 C 0.000000 12 H 2.781610 0.000000 13 H 4.692531 2.485359 0.000000 14 H 1.105643 3.559689 5.445966 0.000000 15 O 3.709257 6.170081 7.341304 3.734658 0.000000 16 O 1.436084 3.766462 5.432754 2.084923 2.638582 17 S 2.722826 4.860805 5.911367 3.090408 1.457119 18 H 2.794674 4.938138 5.941853 2.379527 2.851675 19 H 1.108019 2.492657 4.782660 1.802698 4.531393 16 17 18 19 16 O 0.000000 17 S 1.702281 0.000000 18 H 2.971001 2.474453 0.000000 19 H 1.997348 3.588992 3.878770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2209533 0.7339195 0.6049754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0920867099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000439 -0.000190 0.000014 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734123726224E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.83D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.63D-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 -0.001423916 0.000140926 0.001533546 2 6 -0.000722358 -0.000209978 -0.000538654 3 6 -0.000077564 -0.000546775 -0.001602171 4 6 0.000549361 -0.000407643 -0.001777419 5 6 0.000184076 -0.000123826 -0.000451749 6 6 -0.000990191 0.000252886 0.001722125 7 1 -0.000058993 -0.000102933 -0.000161028 8 1 -0.000172306 0.000049913 0.000268070 9 1 -0.000073959 -0.000021594 -0.000070941 10 6 -0.000358837 -0.001206695 -0.001183474 11 6 0.000321749 -0.000192213 -0.001107295 12 1 0.000047766 -0.000007201 -0.000058448 13 1 -0.000105581 0.000044977 0.000310149 14 1 -0.000102879 0.000021490 -0.000066591 15 8 0.000162190 0.003517980 0.002091823 16 8 0.002470380 0.000258499 0.001122782 17 16 0.000411279 -0.001255677 0.000171173 18 1 -0.000085421 -0.000178409 -0.000064499 19 1 0.000025204 -0.000033727 -0.000137399 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517980 RMS 0.000905180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006405768 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.18676 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824849 -1.113524 -0.359828 2 6 0 -1.601745 -1.555650 0.149817 3 6 0 -0.617342 -0.620866 0.494420 4 6 0 -0.878684 0.760634 0.366084 5 6 0 -2.122077 1.194235 -0.102229 6 6 0 -3.085672 0.255419 -0.484295 7 1 0 0.921223 -2.117713 0.875205 8 1 0 -3.577975 -1.839398 -0.664895 9 1 0 -1.407752 -2.620792 0.258374 10 6 0 0.760434 -1.027206 0.850783 11 6 0 0.274351 1.699467 0.591924 12 1 0 -2.331105 2.258982 -0.197640 13 1 0 -4.040145 0.591654 -0.886170 14 1 0 0.656962 1.672336 1.629190 15 8 0 3.183325 -0.486915 -0.056018 16 8 0 1.328628 1.348512 -0.316157 17 16 0 1.804590 -0.278743 -0.479546 18 1 0 1.074162 -0.674373 1.850654 19 1 0 0.054552 2.749840 0.315300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396852 0.000000 3 C 2.417755 1.400579 0.000000 4 C 2.797673 2.436137 1.411848 0.000000 5 C 2.426107 2.810007 2.432038 1.397624 0.000000 6 C 1.399116 2.425718 2.796143 2.418509 1.398523 7 H 4.070228 2.684673 2.180075 3.432747 4.602830 8 H 1.089567 2.156328 3.405022 3.887062 3.411621 9 H 2.159212 1.088092 2.163370 3.424260 3.898041 10 C 3.785140 2.520019 1.479990 2.473462 3.761901 11 C 4.292294 3.782986 2.487684 1.503962 2.545579 12 H 3.412313 3.899244 3.421908 2.161563 1.089257 13 H 2.159077 3.410275 3.884819 3.404634 2.157928 14 H 4.882644 4.208349 2.858379 2.187429 3.308995 15 O 6.048396 4.907287 3.842654 4.270183 5.565581 16 O 4.828550 4.151912 2.884836 2.383962 3.460770 17 S 4.705624 3.691844 2.632758 2.999225 4.210789 18 H 4.503484 3.290893 2.168737 2.841972 4.185856 19 H 4.865422 4.616054 3.441684 2.197828 2.707757 6 7 8 9 10 6 C 0.000000 7 H 4.851309 0.000000 8 H 2.159453 4.763627 0.000000 9 H 3.411681 2.461238 2.484526 0.000000 10 C 4.268500 1.102567 4.666768 2.755266 0.000000 11 C 3.812254 3.881952 5.379923 4.648157 2.781732 12 H 2.160047 5.557345 4.309260 4.987256 4.632044 13 H 1.088841 5.921003 2.484467 4.308049 5.355676 14 H 4.525681 3.873345 5.960687 4.957129 2.811433 15 O 6.327307 2.940031 6.922074 5.072500 2.642840 16 O 4.550733 3.687822 5.861666 4.855227 2.707144 17 S 4.919351 2.448979 5.607317 4.043372 1.849388 18 H 4.860116 1.748748 5.415500 3.533242 1.105739 19 H 4.089315 4.975709 5.934403 5.566441 3.879573 11 12 13 14 15 11 C 0.000000 12 H 2.779365 0.000000 13 H 4.693282 2.484930 0.000000 14 H 1.105915 3.551057 5.436702 0.000000 15 O 3.696244 6.161894 7.350577 3.726231 0.000000 16 O 1.435019 3.773148 5.451740 2.083356 2.622282 17 S 2.720844 4.860400 5.923163 3.093627 1.457265 18 H 2.803429 4.939223 5.937101 2.393773 2.849404 19 H 1.108204 2.489057 4.782033 1.802837 4.517043 16 17 18 19 16 O 0.000000 17 S 1.703289 0.000000 18 H 2.975211 2.473839 0.000000 19 H 1.996429 3.587022 3.888721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2300915 0.7324812 0.6033543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0483043581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000482 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000104 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738862905545E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.05D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.51D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001343646 0.000170873 0.001418709 2 6 -0.000759471 -0.000147685 -0.000413737 3 6 -0.000123590 -0.000492935 -0.001427599 4 6 0.000345880 -0.000378604 -0.001498196 5 6 0.000051886 -0.000104212 -0.000379927 6 6 -0.000945779 0.000275936 0.001503530 7 1 -0.000047933 -0.000082973 -0.000162859 8 1 -0.000153596 0.000052170 0.000246922 9 1 -0.000079060 -0.000015833 -0.000056028 10 6 -0.000294689 -0.001006481 -0.001193468 11 6 0.000182292 -0.000240703 -0.000945063 12 1 0.000035810 -0.000006735 -0.000051180 13 1 -0.000090619 0.000044266 0.000267627 14 1 -0.000088878 0.000006749 -0.000061819 15 8 0.000379184 0.002772861 0.001945331 16 8 0.001820035 0.000090030 0.000793512 17 16 0.001171827 -0.000743702 0.000198634 18 1 -0.000076514 -0.000159152 -0.000071123 19 1 0.000016860 -0.000033870 -0.000113264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002772861 RMS 0.000773828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007357039 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.45566 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835071 -1.112060 -0.349318 2 6 0 -1.607393 -1.556817 0.147114 3 6 0 -0.618206 -0.624301 0.483940 4 6 0 -0.876434 0.757791 0.355455 5 6 0 -2.121883 1.193858 -0.104745 6 6 0 -3.092978 0.257354 -0.473425 7 1 0 0.917147 -2.125386 0.860088 8 1 0 -3.593921 -1.836234 -0.644065 9 1 0 -1.414869 -2.622415 0.253911 10 6 0 0.758289 -1.034399 0.841394 11 6 0 0.275197 1.697508 0.585160 12 1 0 -2.328202 2.259023 -0.201803 13 1 0 -4.051102 0.595950 -0.864500 14 1 0 0.649836 1.672579 1.625636 15 8 0 3.186403 -0.472750 -0.044782 16 8 0 1.337765 1.348708 -0.312582 17 16 0 1.808573 -0.280269 -0.479034 18 1 0 1.067921 -0.688126 1.845054 19 1 0 0.055496 2.747301 0.305633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396942 0.000000 3 C 2.417999 1.400546 0.000000 4 C 2.798090 2.436209 1.411867 0.000000 5 C 2.426049 2.809688 2.431728 1.397527 0.000000 6 C 1.399004 2.425540 2.796133 2.418791 1.398568 7 H 4.070459 2.684196 2.179920 3.432826 4.602607 8 H 1.089567 2.156462 3.405298 3.887511 3.411631 9 H 2.159174 1.088105 2.163341 3.424327 3.897749 10 C 3.786300 2.520198 1.480099 2.473944 3.762406 11 C 4.294262 3.785057 2.489822 1.504023 2.544724 12 H 3.412166 3.898966 3.421679 2.161449 1.089295 13 H 2.159037 3.410202 3.884853 3.404850 2.157918 14 H 4.878446 4.208338 2.861304 2.186252 3.302396 15 O 6.062971 4.918588 3.844161 4.263927 5.564089 16 O 4.844512 4.162613 2.890162 2.387076 3.469342 17 S 4.719337 3.700062 2.633427 2.997200 4.214455 18 H 4.497592 3.285564 2.167886 2.844310 4.185503 19 H 4.866108 4.616899 3.442872 2.197527 2.706025 6 7 8 9 10 6 C 0.000000 7 H 4.851475 0.000000 8 H 2.159438 4.764013 0.000000 9 H 3.411472 2.460242 2.484494 0.000000 10 C 4.269618 1.102650 4.668111 2.754913 0.000000 11 C 3.813036 3.886155 5.382229 4.650568 2.786099 12 H 2.159940 5.557242 4.309150 4.987012 4.632635 13 H 1.088847 5.921434 2.484578 4.307952 5.357085 14 H 4.518582 3.883563 5.955904 4.958993 2.820378 15 O 6.336199 2.949494 6.941975 5.087434 2.645089 16 O 4.566006 3.690718 5.880073 4.864949 2.710471 17 S 4.930951 2.447926 5.624518 4.051350 1.848063 18 H 4.856168 1.748887 5.408016 3.526678 1.105943 19 H 4.088968 4.979251 5.935399 5.567630 3.883582 11 12 13 14 15 11 C 0.000000 12 H 2.777101 0.000000 13 H 4.693805 2.484626 0.000000 14 H 1.106149 3.542902 5.427590 0.000000 15 O 3.685373 6.156144 7.361762 3.718455 0.000000 16 O 1.434104 3.778923 5.469108 2.082025 2.609002 17 S 2.719440 4.861869 5.937351 3.096115 1.457408 18 H 2.811938 4.940543 5.932532 2.407462 2.847075 19 H 1.108363 2.485542 4.781388 1.802962 4.504898 16 17 18 19 16 O 0.000000 17 S 1.703800 0.000000 18 H 2.979413 2.473115 0.000000 19 H 1.995612 3.585410 3.898331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2399397 0.7305423 0.6014235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9853184400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000513 -0.000197 -0.000020 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742975620197E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.85D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.42D-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 -0.001233988 0.000180430 0.001305740 2 6 -0.000748080 -0.000097405 -0.000316157 3 6 -0.000144444 -0.000432582 -0.001286593 4 6 0.000197226 -0.000337442 -0.001263544 5 6 -0.000049635 -0.000085384 -0.000290793 6 6 -0.000882155 0.000276607 0.001320130 7 1 -0.000039540 -0.000066264 -0.000166268 8 1 -0.000133804 0.000052255 0.000226388 9 1 -0.000078388 -0.000010992 -0.000043327 10 6 -0.000237941 -0.000852996 -0.001202019 11 6 0.000082731 -0.000255950 -0.000811722 12 1 0.000023998 -0.000005879 -0.000039677 13 1 -0.000078210 0.000041630 0.000230701 14 1 -0.000074258 -0.000003526 -0.000056143 15 8 0.000494935 0.002136387 0.001871088 16 8 0.001300385 -0.000005080 0.000488986 17 16 0.001658806 -0.000355581 0.000203828 18 1 -0.000067814 -0.000147028 -0.000077751 19 1 0.000010175 -0.000031200 -0.000092868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002136387 RMS 0.000682891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008131132 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.72459 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845591 -1.110379 -0.338456 2 6 0 -1.613516 -1.557773 0.144779 3 6 0 -0.619268 -0.627630 0.473266 4 6 0 -0.874960 0.754969 0.345346 5 6 0 -2.122422 1.193583 -0.106789 6 6 0 -3.100626 0.259488 -0.462594 7 1 0 0.913311 -2.132780 0.842764 8 1 0 -3.610017 -1.832868 -0.622735 9 1 0 -1.422609 -2.623831 0.249994 10 6 0 0.756305 -1.041334 0.830767 11 6 0 0.275491 1.695273 0.578544 12 1 0 -2.326082 2.259163 -0.205230 13 1 0 -4.062064 0.600396 -0.843378 14 1 0 0.643198 1.671955 1.621734 15 8 0 3.190278 -0.460505 -0.032434 16 8 0 1.345069 1.348456 -0.310391 17 16 0 1.814316 -0.280906 -0.478483 18 1 0 1.061833 -0.702485 1.838445 19 1 0 0.055996 2.744640 0.296730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.418358 1.400571 0.000000 4 C 2.798302 2.436076 1.411851 0.000000 5 C 2.425877 2.809312 2.431616 1.397487 0.000000 6 C 1.398924 2.425456 2.796417 2.419061 1.398575 7 H 4.070618 2.683779 2.179633 3.432846 4.602392 8 H 1.089565 2.156564 3.405641 3.887752 3.411530 9 H 2.159094 1.088115 2.163336 3.424222 3.897394 10 C 3.787547 2.520584 1.480257 2.474544 3.763103 11 C 4.295780 3.786662 2.491497 1.504026 2.543888 12 H 3.411957 3.898622 3.421571 2.161362 1.089325 13 H 2.159051 3.410210 3.885157 3.405082 2.157925 14 H 4.873948 4.207766 2.863720 2.185139 3.296254 15 O 6.078462 4.930703 3.846596 4.259842 5.564739 16 O 4.858836 4.172119 2.894418 2.389717 3.476914 17 S 4.735226 3.710644 2.635977 2.997322 4.220211 18 H 4.491463 3.279865 2.166891 2.846873 4.185510 19 H 4.866604 4.617479 3.443741 2.197233 2.704461 6 7 8 9 10 6 C 0.000000 7 H 4.851659 0.000000 8 H 2.159416 4.764255 0.000000 9 H 3.411312 2.459478 2.484357 0.000000 10 C 4.270930 1.102746 4.669471 2.754862 0.000000 11 C 3.813609 3.889809 5.384053 4.652543 2.789950 12 H 2.159827 5.557078 4.309004 4.986694 4.633323 13 H 1.088842 5.921797 2.484714 4.307879 5.358612 14 H 4.511729 3.893040 5.950736 4.960142 2.828491 15 O 6.346565 2.957541 6.962459 5.102790 2.647017 16 O 4.579652 3.692585 5.896715 4.873719 2.712929 17 S 4.944586 2.446823 5.643827 4.061732 1.847099 18 H 4.852446 1.749052 5.400125 3.519545 1.106156 19 H 4.088620 4.982205 5.936214 5.568566 3.887059 11 12 13 14 15 11 C 0.000000 12 H 2.774969 0.000000 13 H 4.694145 2.484426 0.000000 14 H 1.106343 3.535425 5.418902 0.000000 15 O 3.676501 6.152778 7.374252 3.710967 0.000000 16 O 1.433348 3.783886 5.484592 2.080957 2.598922 17 S 2.718561 4.865132 5.953291 3.097756 1.457562 18 H 2.820448 4.942260 5.928237 2.420782 2.844120 19 H 1.108498 2.482326 4.780799 1.803079 4.495000 16 17 18 19 16 O 0.000000 17 S 1.703898 0.000000 18 H 2.983970 2.472270 0.000000 19 H 1.994902 3.584211 3.907846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2501198 0.7282568 0.5992819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9081756434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000525 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746619463364E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.81D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.50D-09 Max=5.89D-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 -0.001110760 0.000176394 0.001191859 2 6 -0.000704744 -0.000060146 -0.000248779 3 6 -0.000150508 -0.000373325 -0.001164153 4 6 0.000096121 -0.000292874 -0.001067330 5 6 -0.000118695 -0.000068614 -0.000197687 6 6 -0.000810318 0.000263111 0.001175202 7 1 -0.000033381 -0.000051983 -0.000168378 8 1 -0.000114980 0.000050251 0.000205405 9 1 -0.000073719 -0.000007285 -0.000034478 10 6 -0.000191437 -0.000735415 -0.001198359 11 6 0.000021849 -0.000251777 -0.000708480 12 1 0.000014041 -0.000004689 -0.000027127 13 1 -0.000068319 0.000038011 0.000200892 14 1 -0.000059590 -0.000010140 -0.000050554 15 8 0.000524341 0.001631732 0.001843469 16 8 0.000910895 -0.000056416 0.000221902 17 16 0.001923065 -0.000080941 0.000186788 18 1 -0.000059373 -0.000138517 -0.000083535 19 1 0.000005512 -0.000027378 -0.000076655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923065 RMS 0.000619673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008717448 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26901 NET REACTION COORDINATE UP TO THIS POINT = 6.99360 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.856040 -1.108584 -0.327531 2 6 0 -1.619794 -1.558540 0.142702 3 6 0 -0.620441 -0.630762 0.462564 4 6 0 -0.874103 0.752275 0.335889 5 6 0 -2.123582 1.193405 -0.108183 6 6 0 -3.108374 0.261715 -0.451829 7 1 0 0.909702 -2.139876 0.823516 8 1 0 -3.625753 -1.829435 -0.601491 9 1 0 -1.430513 -2.625041 0.246440 10 6 0 0.754492 -1.048003 0.819111 11 6 0 0.275428 1.692905 0.572072 12 1 0 -2.324778 2.259386 -0.207606 13 1 0 -4.072828 0.604831 -0.822844 14 1 0 0.637371 1.670636 1.617464 15 8 0 3.194503 -0.450125 -0.018880 16 8 0 1.350690 1.347899 -0.309709 17 16 0 1.821350 -0.280794 -0.477968 18 1 0 1.056083 -0.717396 1.830943 19 1 0 0.056176 2.741989 0.288590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397098 0.000000 3 C 2.418774 1.400639 0.000000 4 C 2.798392 2.435825 1.411802 0.000000 5 C 2.425647 2.808905 2.431620 1.397495 0.000000 6 C 1.398871 2.425420 2.796863 2.419321 1.398555 7 H 4.070538 2.683246 2.179230 3.432824 4.602134 8 H 1.089559 2.156636 3.406014 3.887864 3.411369 9 H 2.158984 1.088124 2.163348 3.424013 3.897004 10 C 3.788720 2.520994 1.480424 2.475243 3.763920 11 C 4.296942 3.787890 2.492790 1.503990 2.543126 12 H 3.411721 3.898240 3.421527 2.161302 1.089348 13 H 2.159097 3.410253 3.885607 3.405325 2.157943 14 H 4.869393 4.206815 2.865715 2.184119 3.290664 15 O 6.094088 4.942889 3.849444 4.257369 5.566974 16 O 4.871468 4.180411 2.897734 2.391917 3.483539 17 S 4.752457 3.722813 2.639966 2.999178 4.227588 18 H 4.485169 3.273835 2.165802 2.849691 4.185886 19 H 4.866983 4.617868 3.444348 2.196956 2.703125 6 7 8 9 10 6 C 0.000000 7 H 4.851708 0.000000 8 H 2.159395 4.764176 0.000000 9 H 3.411181 2.458660 2.484161 0.000000 10 C 4.272281 1.102858 4.670685 2.754859 0.000000 11 C 3.814025 3.893036 5.385475 4.654130 2.793404 12 H 2.159712 5.556849 4.308844 4.986331 4.634099 13 H 1.088831 5.921952 2.484859 4.307815 5.360121 14 H 4.505290 3.901861 5.945460 4.960716 2.835857 15 O 6.357706 2.963985 6.982681 5.117756 2.648272 16 O 4.591649 3.693676 5.911478 4.881459 2.714781 17 S 4.959554 2.445639 5.664317 4.073681 1.846405 18 H 4.848959 1.749225 5.391934 3.511826 1.106374 19 H 4.088320 4.984702 5.936899 5.569294 3.890134 11 12 13 14 15 11 C 0.000000 12 H 2.773061 0.000000 13 H 4.694360 2.484299 0.000000 14 H 1.106501 3.528716 5.410824 0.000000 15 O 3.669170 6.151385 7.387381 3.703266 0.000000 16 O 1.432744 3.788179 5.498181 2.080139 2.591741 17 S 2.718078 4.869907 5.970310 3.098504 1.457733 18 H 2.829086 4.944404 5.924237 2.433843 2.840092 19 H 1.108608 2.479528 4.780313 1.803189 4.487007 16 17 18 19 16 O 0.000000 17 S 1.703665 0.000000 18 H 2.989085 2.471301 0.000000 19 H 1.994296 3.583388 3.917399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2603179 0.7257851 0.5970374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8230481870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000054 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749910075086E-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=9.20D-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=1.98D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-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 -0.000986127 0.000165948 0.001078831 2 6 -0.000644467 -0.000034319 -0.000208590 3 6 -0.000147173 -0.000319856 -0.001055363 4 6 0.000032026 -0.000250830 -0.000904345 5 6 -0.000159747 -0.000053789 -0.000108590 6 6 -0.000736961 0.000244013 0.001063809 7 1 -0.000028915 -0.000039909 -0.000167815 8 1 -0.000098347 0.000046755 0.000184289 9 1 -0.000066965 -0.000004656 -0.000029473 10 6 -0.000154633 -0.000644925 -0.001178300 11 6 -0.000008734 -0.000237691 -0.000631471 12 1 0.000006491 -0.000003337 -0.000015037 13 1 -0.000060159 0.000034186 0.000177880 14 1 -0.000045712 -0.000013953 -0.000045868 15 8 0.000492126 0.001257192 0.001834959 16 8 0.000628542 -0.000086007 -0.000002973 17 16 0.002027696 0.000096171 0.000160050 18 1 -0.000051590 -0.000131486 -0.000087688 19 1 0.000002649 -0.000023508 -0.000064306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027696 RMS 0.000572704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009202786 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.26270 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.866159 -1.106743 -0.316783 2 6 0 -1.625986 -1.559148 0.140731 3 6 0 -0.621656 -0.633664 0.451962 4 6 0 -0.873687 0.749763 0.327138 5 6 0 -2.125211 1.193324 -0.108822 6 6 0 -3.116042 0.263972 -0.441101 7 1 0 0.906291 -2.146676 0.802766 8 1 0 -3.640795 -1.826014 -0.580807 9 1 0 -1.438239 -2.626074 0.242979 10 6 0 0.752838 -1.054426 0.806684 11 6 0 0.275194 1.690497 0.565697 12 1 0 -2.324211 2.259686 -0.208756 13 1 0 -4.083273 0.609184 -0.802785 14 1 0 0.632566 1.668814 1.612805 15 8 0 3.198707 -0.441305 -0.004134 16 8 0 1.354869 1.347110 -0.310546 17 16 0 1.829233 -0.280130 -0.477529 18 1 0 1.050763 -0.732740 1.822712 19 1 0 0.056172 2.739422 0.281098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.419209 1.400738 0.000000 4 C 2.798427 2.435523 1.411726 0.000000 5 C 2.425399 2.808488 2.431674 1.397540 0.000000 6 C 1.398841 2.425400 2.797370 2.419574 1.398518 7 H 4.070164 2.682519 2.178736 3.432769 4.601803 8 H 1.089550 2.156685 3.406393 3.887914 3.411183 9 H 2.158855 1.088133 2.163372 3.423751 3.896600 10 C 3.789730 2.521317 1.480574 2.476014 3.764797 11 C 4.297840 3.788836 2.493792 1.503935 2.542460 12 H 3.411484 3.897840 3.421508 2.161266 1.089365 13 H 2.159159 3.410300 3.886111 3.405573 2.157965 14 H 4.864988 4.205686 2.867409 2.183207 3.285639 15 O 6.109269 4.954617 3.852298 4.255911 5.570195 16 O 4.882470 4.187539 2.900264 2.393727 3.489312 17 S 4.770307 3.735862 2.644956 3.002323 4.236111 18 H 4.478795 3.267568 2.164661 2.852730 4.186569 19 H 4.867286 4.618124 3.444757 2.196703 2.702016 6 7 8 9 10 6 C 0.000000 7 H 4.851556 0.000000 8 H 2.159381 4.763726 0.000000 9 H 3.411063 2.457642 2.483943 0.000000 10 C 4.273567 1.102984 4.671669 2.754752 0.000000 11 C 3.814329 3.895944 5.386585 4.655404 2.796573 12 H 2.159596 5.556559 4.308684 4.985946 4.634942 13 H 1.088817 5.921850 2.485005 4.307751 5.361526 14 H 4.499353 3.910122 5.940317 4.960919 2.842593 15 O 6.369020 2.968931 7.002054 5.131818 2.648702 16 O 4.602096 3.694215 5.924392 4.888152 2.716251 17 S 4.975251 2.444375 5.685211 4.086435 1.845904 18 H 4.845674 1.749393 5.383574 3.503627 1.106596 19 H 4.088077 4.986862 5.937479 5.569853 3.892925 11 12 13 14 15 11 C 0.000000 12 H 2.771401 0.000000 13 H 4.694488 2.484216 0.000000 14 H 1.106626 3.522747 5.403427 0.000000 15 O 3.662815 6.151410 7.400582 3.694885 0.000000 16 O 1.432276 3.791937 5.510011 2.079542 2.586900 17 S 2.717853 4.875859 5.987854 3.098369 1.457923 18 H 2.837900 4.946911 5.920501 2.446715 2.834778 19 H 1.108698 2.477161 4.779929 1.803295 4.480391 16 17 18 19 16 O 0.000000 17 S 1.703177 0.000000 18 H 2.994836 2.470218 0.000000 19 H 1.993788 3.582869 3.927047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2703295 0.7232587 0.5947807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7355767544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752924675220E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867849 0.000154151 0.000969427 2 6 -0.000578489 -0.000016981 -0.000189617 3 6 -0.000138070 -0.000274017 -0.000958494 4 6 -0.000006221 -0.000214019 -0.000768918 5 6 -0.000179805 -0.000040449 -0.000027474 6 6 -0.000666011 0.000224967 0.000977854 7 1 -0.000025662 -0.000029971 -0.000164455 8 1 -0.000084184 0.000042556 0.000163774 9 1 -0.000059589 -0.000002871 -0.000027547 10 6 -0.000125885 -0.000574485 -0.001142557 11 6 -0.000018991 -0.000219759 -0.000574569 12 1 0.000001200 -0.000002006 -0.000004014 13 1 -0.000053039 0.000030642 0.000160360 14 1 -0.000033204 -0.000015779 -0.000042388 15 8 0.000424410 0.000994190 0.001825441 16 8 0.000424704 -0.000107282 -0.000187399 17 16 0.002030328 0.000196174 0.000135608 18 1 -0.000044809 -0.000124932 -0.000089899 19 1 0.000001167 -0.000020129 -0.000055134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030328 RMS 0.000534594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009683210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 7.53188 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875802 -1.104885 -0.306382 2 6 0 -1.631942 -1.559628 0.138716 3 6 0 -0.622864 -0.636341 0.441537 4 6 0 -0.873564 0.747443 0.319096 5 6 0 -2.127167 1.193339 -0.108660 6 6 0 -3.123516 0.266241 -0.430366 7 1 0 0.903039 -2.153203 0.780951 8 1 0 -3.654969 -1.822632 -0.561005 9 1 0 -1.445585 -2.626960 0.239342 10 6 0 0.751323 -1.060640 0.793734 11 6 0 0.274938 1.688105 0.559361 12 1 0 -2.324249 2.260070 -0.208602 13 1 0 -4.093339 0.613447 -0.783045 14 1 0 0.628884 1.666658 1.607741 15 8 0 3.202635 -0.433637 0.011703 16 8 0 1.357845 1.346104 -0.312844 17 16 0 1.837616 -0.279112 -0.477163 18 1 0 1.045884 -0.748395 1.813927 19 1 0 0.056100 2.736963 0.274099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419638 1.400856 0.000000 4 C 2.798446 2.435211 1.411631 0.000000 5 C 2.425156 2.808072 2.431742 1.397611 0.000000 6 C 1.398829 2.425376 2.797880 2.419821 1.398470 7 H 4.069509 2.681589 2.178176 3.432692 4.601401 8 H 1.089539 2.156716 3.406764 3.887941 3.410994 9 H 2.158714 1.088141 2.163404 3.423473 3.896196 10 C 3.790547 2.521505 1.480696 2.476833 3.765692 11 C 4.298543 3.789578 2.494590 1.503871 2.541880 12 H 3.411260 3.897437 3.421489 2.161248 1.089378 13 H 2.159228 3.410334 3.886614 3.405821 2.157986 14 H 4.860879 4.204556 2.868921 2.182410 3.281140 15 O 6.123655 4.965594 3.854904 4.254978 5.573897 16 O 4.891948 4.193568 2.902134 2.395188 3.494328 17 S 4.788255 3.749248 2.650582 3.006383 4.245398 18 H 4.472407 3.261163 2.163500 2.855929 4.187472 19 H 4.867526 4.618280 3.445026 2.196472 2.701099 6 7 8 9 10 6 C 0.000000 7 H 4.851200 0.000000 8 H 2.159375 4.762936 0.000000 9 H 3.410949 2.456383 2.483723 0.000000 10 C 4.274741 1.103120 4.672404 2.754471 0.000000 11 C 3.814544 3.898622 5.387455 4.656436 2.799548 12 H 2.159481 5.556220 4.308534 4.985556 4.635832 13 H 1.088802 5.921505 2.485146 4.307680 5.362792 14 H 4.493947 3.917918 5.935487 4.960957 2.848816 15 O 6.380082 2.972674 7.020259 5.144748 2.648327 16 O 4.611129 3.694372 5.935552 4.893809 2.717499 17 S 4.991236 2.443051 5.705960 4.099412 1.845535 18 H 4.842544 1.749552 5.375157 3.495103 1.106823 19 H 4.087872 4.988780 5.937958 5.570273 3.895529 11 12 13 14 15 11 C 0.000000 12 H 2.769962 0.000000 13 H 4.694549 2.484156 0.000000 14 H 1.106724 3.517419 5.396712 0.000000 15 O 3.656928 6.152320 7.413450 3.685481 0.000000 16 O 1.431919 3.795262 5.520261 2.079131 2.583808 17 S 2.717772 4.882693 6.005535 3.097398 1.458130 18 H 2.846897 4.949675 5.916966 2.459447 2.828189 19 H 1.108769 2.475175 4.779615 1.803396 4.474622 16 17 18 19 16 O 0.000000 17 S 1.702501 0.000000 18 H 3.001233 2.469039 0.000000 19 H 1.993371 3.582583 3.936808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2800475 0.7207674 0.5925756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6499692173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000108 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755713426726E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759865 0.000143573 0.000865821 2 6 -0.000513903 -0.000005334 -0.000185360 3 6 -0.000125955 -0.000235655 -0.000872288 4 6 -0.000027769 -0.000183012 -0.000655544 5 6 -0.000185667 -0.000028304 0.000044145 6 6 -0.000599643 0.000208558 0.000909638 7 1 -0.000023248 -0.000021984 -0.000158824 8 1 -0.000072295 0.000038273 0.000144448 9 1 -0.000052482 -0.000001636 -0.000027745 10 6 -0.000103447 -0.000518636 -0.001094489 11 6 -0.000017216 -0.000201519 -0.000531773 12 1 -0.000002258 -0.000000812 0.000005752 13 1 -0.000046586 0.000027569 0.000146852 14 1 -0.000022290 -0.000016311 -0.000040017 15 8 0.000341914 0.000818036 0.001804593 16 8 0.000275327 -0.000126905 -0.000336273 17 16 0.001973897 0.000239993 0.000119761 18 1 -0.000039152 -0.000118507 -0.000090316 19 1 0.000000637 -0.000017388 -0.000048378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973897 RMS 0.000501539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010218136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 7.80111 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884900 -1.103014 -0.296439 2 6 0 -1.637581 -1.560003 0.136536 3 6 0 -0.624033 -0.638816 0.431330 4 6 0 -0.873622 0.745307 0.311739 5 6 0 -2.129334 1.193454 -0.107686 6 6 0 -3.130730 0.268528 -0.419583 7 1 0 0.899904 -2.159486 0.758447 8 1 0 -3.668215 -1.819287 -0.542286 9 1 0 -1.452455 -2.627730 0.235309 10 6 0 0.749925 -1.066686 0.780477 11 6 0 0.274760 1.685751 0.553016 12 1 0 -2.324760 2.260548 -0.207121 13 1 0 -4.102999 0.617647 -0.763482 14 1 0 0.626356 1.664300 1.602266 15 8 0 3.206141 -0.426724 0.028487 16 8 0 1.359810 1.344863 -0.316517 17 16 0 1.846259 -0.277912 -0.476844 18 1 0 1.041406 -0.764251 1.804751 19 1 0 0.056048 2.734610 0.267441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420051 1.400988 0.000000 4 C 2.798466 2.434909 1.411521 0.000000 5 C 2.424928 2.807667 2.431807 1.397700 0.000000 6 C 1.398830 2.425342 2.798366 2.420059 1.398414 7 H 4.068619 2.680482 2.177573 3.432603 4.600943 8 H 1.089527 2.156734 3.407122 3.887962 3.410813 9 H 2.158567 1.088149 2.163443 3.423195 3.895800 10 C 3.791177 2.521548 1.480789 2.477688 3.766590 11 C 4.299098 3.790175 2.495245 1.503805 2.541367 12 H 3.411054 3.897040 3.421462 2.161244 1.089388 13 H 2.159298 3.410348 3.887091 3.406065 2.158004 14 H 4.857162 4.203558 2.870350 2.181729 3.277111 15 O 6.137079 4.975705 3.857136 4.254216 5.577707 16 O 4.900007 4.198554 2.903427 2.396328 3.498665 17 S 4.805956 3.762597 2.656572 3.011078 4.255177 18 H 4.466054 3.254709 2.162338 2.859227 4.188510 19 H 4.867699 4.618356 3.445195 2.196263 2.700328 6 7 8 9 10 6 C 0.000000 7 H 4.850671 0.000000 8 H 2.159379 4.761864 0.000000 9 H 3.410835 2.454897 2.483511 0.000000 10 C 4.275795 1.103263 4.672908 2.754005 0.000000 11 C 3.814686 3.901135 5.388138 4.657287 2.802397 12 H 2.159368 5.555851 4.308394 4.985170 4.636758 13 H 1.088788 5.920960 2.485279 4.307602 5.363922 14 H 4.489069 3.925327 5.931089 4.961002 2.854626 15 O 6.390624 2.975573 7.037172 5.156522 2.647270 16 O 4.618881 3.694255 5.945069 4.898453 2.718625 17 S 5.007224 2.441690 5.726215 4.112216 1.845256 18 H 4.839525 1.749701 5.366768 3.486408 1.107052 19 H 4.087678 4.990526 5.938330 5.570574 3.898015 11 12 13 14 15 11 C 0.000000 12 H 2.768701 0.000000 13 H 4.694549 2.484109 0.000000 14 H 1.106799 3.512617 5.390644 0.000000 15 O 3.651120 6.153683 7.425730 3.674840 0.000000 16 O 1.431652 3.798224 5.529096 2.078875 2.581954 17 S 2.717756 4.890187 6.023111 3.095650 1.458349 18 H 2.856063 4.952586 5.913574 2.472069 2.820482 19 H 1.108825 2.473497 4.779331 1.803489 4.469252 16 17 18 19 16 O 0.000000 17 S 1.701686 0.000000 18 H 3.008242 2.467790 0.000000 19 H 1.993038 3.582472 3.946680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2894283 0.7183646 0.5904617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5689361069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000436 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758310167561E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.81D-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 -0.000663668 0.000135136 0.000769362 2 6 -0.000454316 0.000002718 -0.000190090 3 6 -0.000112781 -0.000203867 -0.000795483 4 6 -0.000039115 -0.000157285 -0.000559726 5 6 -0.000182483 -0.000017222 0.000106075 6 6 -0.000538859 0.000195172 0.000853282 7 1 -0.000021397 -0.000015654 -0.000151638 8 1 -0.000062352 0.000034257 0.000126633 9 1 -0.000046071 -0.000000714 -0.000029220 10 6 -0.000085785 -0.000473343 -0.001038265 11 6 -0.000009068 -0.000184733 -0.000498391 12 1 -0.000004332 0.000000178 0.000014235 13 1 -0.000040665 0.000024974 0.000136107 14 1 -0.000012964 -0.000016070 -0.000038503 15 8 0.000257776 0.000705022 0.001769585 16 8 0.000163371 -0.000147255 -0.000454966 17 16 0.001886547 0.000246077 0.000113664 18 1 -0.000034556 -0.000112145 -0.000089305 19 1 0.000000720 -0.000015245 -0.000043357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886547 RMS 0.000471850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010819508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07037 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893434 -1.101124 -0.287024 2 6 0 -1.642872 -1.560287 0.134101 3 6 0 -0.625144 -0.641117 0.421361 4 6 0 -0.873784 0.743335 0.305037 5 6 0 -2.131624 1.193674 -0.105912 6 6 0 -3.137648 0.270847 -0.408730 7 1 0 0.896851 -2.165552 0.735562 8 1 0 -3.680534 -1.815963 -0.524762 9 1 0 -1.458822 -2.628404 0.230722 10 6 0 0.748625 -1.072599 0.767083 11 6 0 0.274721 1.683443 0.546628 12 1 0 -2.325625 2.261130 -0.204329 13 1 0 -4.112246 0.621820 -0.743997 14 1 0 0.624964 1.661834 1.596385 15 8 0 3.209155 -0.420225 0.046055 16 8 0 1.360915 1.343355 -0.321468 17 16 0 1.855001 -0.276665 -0.476537 18 1 0 1.037268 -0.780222 1.795322 19 1 0 0.056075 2.732347 0.261003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420446 1.401129 0.000000 4 C 2.798491 2.434623 1.411404 0.000000 5 C 2.424718 2.807274 2.431864 1.397801 0.000000 6 C 1.398841 2.425298 2.798822 2.420287 1.398354 7 H 4.067549 2.679234 2.176946 3.432510 4.600450 8 H 1.089514 2.156742 3.407465 3.887984 3.410641 9 H 2.158416 1.088157 2.163486 3.422925 3.895417 10 C 3.791642 2.521461 1.480858 2.478571 3.767486 11 C 4.299534 3.790663 2.495802 1.503739 2.540901 12 H 3.410865 3.896654 3.421427 2.161249 1.089396 13 H 2.159366 3.410346 3.887539 3.406300 2.158017 14 H 4.853894 4.202787 2.871765 2.181161 3.273494 15 O 6.149485 4.984943 3.858950 4.253391 5.581370 16 O 4.906745 4.202549 2.904196 2.397167 3.502384 17 S 4.823202 3.775669 2.662736 3.016210 4.265259 18 H 4.459772 3.248278 2.161188 2.862568 4.189611 19 H 4.867796 4.618358 3.445291 2.196075 2.699661 6 7 8 9 10 6 C 0.000000 7 H 4.850013 0.000000 8 H 2.159390 4.760576 0.000000 9 H 3.410720 2.453220 2.483309 0.000000 10 C 4.276739 1.103409 4.673211 2.753368 0.000000 11 C 3.814760 3.903525 5.388669 4.658003 2.805165 12 H 2.159256 5.555471 4.308264 4.984793 4.637715 13 H 1.088774 5.920270 2.485402 4.307517 5.364931 14 H 4.484705 3.932407 5.927195 4.961183 2.860097 15 O 6.400493 2.977975 7.052782 5.167220 2.645691 16 O 4.625468 3.693927 5.953051 4.902112 2.719683 17 S 5.023037 2.440313 5.745773 4.124598 1.845038 18 H 4.836581 1.749842 5.358470 3.477674 1.107283 19 H 4.087468 4.992146 5.938585 5.570770 3.900430 11 12 13 14 15 11 C 0.000000 12 H 2.767572 0.000000 13 H 4.694490 2.484069 0.000000 14 H 1.106854 3.508233 5.385181 0.000000 15 O 3.645120 6.155172 7.437269 3.662860 0.000000 16 O 1.431457 3.800869 5.536663 2.078752 2.580946 17 S 2.717752 4.898176 6.040435 3.093182 1.458577 18 H 2.865373 4.955550 5.910276 2.484594 2.811872 19 H 1.108867 2.472059 4.779043 1.803573 4.463947 16 17 18 19 16 O 0.000000 17 S 1.700774 0.000000 18 H 3.015812 2.466495 0.000000 19 H 1.992781 3.582492 3.956641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2984610 0.7160783 0.5884613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4940255080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000140 -0.000122 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760739502406E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.25D-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 -0.000579144 0.000128701 0.000680787 2 6 -0.000401274 0.000008453 -0.000199407 3 6 -0.000099708 -0.000177375 -0.000726891 4 6 -0.000044210 -0.000136116 -0.000478067 5 6 -0.000173943 -0.000007281 0.000158610 6 6 -0.000483827 0.000184397 0.000804772 7 1 -0.000019924 -0.000010675 -0.000143572 8 1 -0.000054045 0.000030649 0.000110466 9 1 -0.000040511 0.000000063 -0.000031286 10 6 -0.000071664 -0.000435736 -0.000977796 11 6 0.000001952 -0.000170039 -0.000471180 12 1 -0.000005410 0.000000939 0.000021495 13 1 -0.000035231 0.000022771 0.000127226 14 1 -0.000005116 -0.000015408 -0.000037603 15 8 0.000178773 0.000635548 0.001721794 16 8 0.000077824 -0.000168409 -0.000548052 17 16 0.001785146 0.000229025 0.000115519 18 1 -0.000030851 -0.000105904 -0.000087259 19 1 0.000001163 -0.000013604 -0.000039555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785146 RMS 0.000444806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011471300 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.33964 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901411 -1.099204 -0.278175 2 6 0 -1.647810 -1.560491 0.131358 3 6 0 -0.626185 -0.643269 0.411644 4 6 0 -0.873998 0.741508 0.298957 5 6 0 -2.133971 1.193999 -0.103368 6 6 0 -3.144253 0.273212 -0.397802 7 1 0 0.893853 -2.171425 0.712531 8 1 0 -3.691961 -1.812645 -0.508488 9 1 0 -1.464698 -2.628999 0.225490 10 6 0 0.747408 -1.078405 0.753683 11 6 0 0.274858 1.681178 0.540177 12 1 0 -2.326742 2.261823 -0.200269 13 1 0 -4.121079 0.625998 -0.724535 14 1 0 0.624663 1.659328 1.590114 15 8 0 3.211650 -0.413880 0.064248 16 8 0 1.361279 1.341550 -0.327590 17 16 0 1.863735 -0.275468 -0.476208 18 1 0 1.033415 -0.796235 1.785753 19 1 0 0.056226 2.730155 0.254693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420822 1.401276 0.000000 4 C 2.798518 2.434353 1.411282 0.000000 5 C 2.424521 2.806896 2.431915 1.397908 0.000000 6 C 1.398860 2.425246 2.799251 2.420503 1.398289 7 H 4.066348 2.677883 2.176307 3.432422 4.599945 8 H 1.089500 2.156742 3.407795 3.888004 3.410479 9 H 2.158262 1.088164 2.163534 3.422666 3.895047 10 C 3.791972 2.521263 1.480910 2.479480 3.768383 11 C 4.299873 3.791069 2.496288 1.503675 2.540463 12 H 3.410691 3.896281 3.421387 2.161261 1.089402 13 H 2.159432 3.410329 3.887958 3.406525 2.158025 14 H 4.851103 4.202301 2.873215 2.180703 3.270240 15 O 6.160880 4.993353 3.860347 4.252356 5.584714 16 O 4.912255 4.205602 2.904477 2.397723 3.505541 17 S 4.839874 3.788320 2.668944 3.021640 4.275512 18 H 4.453588 3.241925 2.160057 2.865910 4.190721 19 H 4.867808 4.618289 3.445331 2.195904 2.699064 6 7 8 9 10 6 C 0.000000 7 H 4.849267 0.000000 8 H 2.159406 4.759128 0.000000 9 H 3.410605 2.451397 2.483115 0.000000 10 C 4.277595 1.103554 4.673348 2.752589 0.000000 11 C 3.814773 3.905817 5.389077 4.658617 2.807880 12 H 2.159147 5.555099 4.308144 4.984429 4.638701 13 H 1.088761 5.919483 2.485517 4.307425 5.365844 14 H 4.480832 3.939198 5.923847 4.961590 2.865286 15 O 6.409609 2.980170 7.067136 5.176966 2.643747 16 O 4.630993 3.693417 5.959606 4.904824 2.720693 17 S 5.038566 2.438939 5.764522 4.136418 1.844865 18 H 4.833688 1.749980 5.350309 3.469008 1.107514 19 H 4.087222 4.993668 5.938719 5.570870 3.902801 11 12 13 14 15 11 C 0.000000 12 H 2.766538 0.000000 13 H 4.694376 2.484033 0.000000 14 H 1.106891 3.504178 5.380282 0.000000 15 O 3.638752 6.156553 7.447982 3.649514 0.000000 16 O 1.431320 3.803237 5.543088 2.078743 2.580493 17 S 2.717726 4.906536 6.057418 3.090052 1.458809 18 H 2.874794 4.958493 5.907038 2.497026 2.802585 19 H 1.108898 2.470802 4.778728 1.803646 4.458466 16 17 18 19 16 O 0.000000 17 S 1.699794 0.000000 18 H 3.023878 2.465177 0.000000 19 H 1.992596 3.582608 3.966670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3071482 0.7139210 0.5865856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4260031111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000370 -0.000200 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763020672634E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-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=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505600 0.000123891 0.000600471 2 6 -0.000354887 0.000012676 -0.000210163 3 6 -0.000087392 -0.000155234 -0.000665504 4 6 -0.000045527 -0.000118650 -0.000408195 5 6 -0.000162266 0.000001425 0.000202286 6 6 -0.000434296 0.000175342 0.000761555 7 1 -0.000018694 -0.000006761 -0.000135165 8 1 -0.000047095 0.000027489 0.000095980 9 1 -0.000035786 0.000000785 -0.000033478 10 6 -0.000060168 -0.000403846 -0.000916249 11 6 0.000013830 -0.000157447 -0.000448069 12 1 -0.000005778 0.000001452 0.000027579 13 1 -0.000030276 0.000020862 0.000119595 14 1 0.000001386 -0.000014536 -0.000037130 15 8 0.000107503 0.000594558 0.001664123 16 8 0.000011750 -0.000189458 -0.000619181 17 16 0.001679352 0.000199671 0.000122687 18 1 -0.000027855 -0.000099858 -0.000084538 19 1 0.000001801 -0.000012360 -0.000036604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679352 RMS 0.000420054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012152406 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.60893 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908854 -1.097249 -0.269908 2 6 0 -1.652408 -1.560622 0.128282 3 6 0 -0.627153 -0.645295 0.402181 4 6 0 -0.874229 0.739805 0.293460 5 6 0 -2.136326 1.194426 -0.100095 6 6 0 -3.150541 0.275631 -0.386805 7 1 0 0.890892 -2.177123 0.689523 8 1 0 -3.702550 -1.809321 -0.493473 9 1 0 -1.470118 -2.629525 0.219573 10 6 0 0.746263 -1.084126 0.740372 11 6 0 0.275189 1.678949 0.533653 12 1 0 -2.328030 2.262625 -0.195005 13 1 0 -4.129498 0.630200 -0.705074 14 1 0 0.625388 1.656827 1.583476 15 8 0 3.213619 -0.407499 0.082920 16 8 0 1.361000 1.339428 -0.334772 17 16 0 1.872393 -0.274385 -0.475833 18 1 0 1.029795 -0.812239 1.776126 19 1 0 0.056525 2.728016 0.248444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397113 0.000000 3 C 2.421183 1.401426 0.000000 4 C 2.798544 2.434094 1.411159 0.000000 5 C 2.424337 2.806533 2.431966 1.398018 0.000000 6 C 1.398884 2.425189 2.799659 2.420705 1.398220 7 H 4.065059 2.676461 2.175666 3.432344 4.599445 8 H 1.089487 2.156736 3.408111 3.888022 3.410323 9 H 2.158107 1.088171 2.163586 3.422416 3.894692 10 C 3.792192 2.520978 1.480952 2.480414 3.769285 11 C 4.300130 3.791409 2.496721 1.503611 2.540040 12 H 3.410530 3.895921 3.421346 2.161277 1.089406 13 H 2.159496 3.410302 3.888357 3.406738 2.158028 14 H 4.848797 4.202133 2.874731 2.180348 3.267306 15 O 6.171298 5.000997 3.861347 4.251015 5.587626 16 O 4.916630 4.207772 2.904303 2.398014 3.508188 17 S 4.855907 3.800472 2.675110 3.027264 4.285838 18 H 4.447520 3.235689 2.158951 2.869223 4.191805 19 H 4.867731 4.618150 3.445326 2.195748 2.698512 6 7 8 9 10 6 C 0.000000 7 H 4.848470 0.000000 8 H 2.159425 4.757570 0.000000 9 H 3.410490 2.449467 2.482926 0.000000 10 C 4.278382 1.103696 4.673352 2.751696 0.000000 11 C 3.814731 3.908028 5.389381 4.659152 2.810557 12 H 2.159040 5.554747 4.308031 4.984076 4.639715 13 H 1.088748 5.918639 2.485624 4.307329 5.366682 14 H 4.477426 3.945734 5.921060 4.962276 2.870237 15 O 6.417931 2.982381 7.080306 5.185891 2.641574 16 O 4.635555 3.692738 5.964843 4.906640 2.721663 17 S 5.053742 2.437583 5.782416 4.147608 1.844723 18 H 4.830831 1.750117 5.342316 3.460484 1.107745 19 H 4.086931 4.995109 5.938730 5.570881 3.905146 11 12 13 14 15 11 C 0.000000 12 H 2.765569 0.000000 13 H 4.694208 2.484002 0.000000 14 H 1.106913 3.500381 5.375906 0.000000 15 O 3.631914 6.157652 7.457823 3.634838 0.000000 16 O 1.431231 3.805361 5.548486 2.078831 2.580391 17 S 2.717653 4.915164 6.074004 3.086317 1.459044 18 H 2.884300 4.961364 5.903836 2.509371 2.792821 19 H 1.108918 2.469684 4.778369 1.803708 4.452651 16 17 18 19 16 O 0.000000 17 S 1.698768 0.000000 18 H 3.032368 2.463855 0.000000 19 H 1.992479 3.582787 3.976741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3154964 0.7118962 0.5848389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3651378595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000338 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765169386512E-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=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441952 0.000120167 0.000528515 2 6 -0.000314754 0.000015847 -0.000220299 3 6 -0.000076131 -0.000136607 -0.000610463 4 6 -0.000044456 -0.000104229 -0.000348423 5 6 -0.000148917 0.000008765 0.000237630 6 6 -0.000389792 0.000167296 0.000722064 7 1 -0.000017626 -0.000003668 -0.000126810 8 1 -0.000041263 0.000024762 0.000083152 9 1 -0.000031813 0.000001497 -0.000035486 10 6 -0.000050614 -0.000376324 -0.000855954 11 6 0.000025408 -0.000146675 -0.000427784 12 1 -0.000005650 0.000001718 0.000032555 13 1 -0.000025786 0.000019160 0.000112828 14 1 0.000006668 -0.000013571 -0.000036939 15 8 0.000044321 0.000571138 0.001599557 16 8 -0.000039201 -0.000209250 -0.000671177 17 16 0.001574440 0.000165465 0.000132732 18 1 -0.000025399 -0.000094080 -0.000081431 19 1 0.000002515 -0.000011412 -0.000034267 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599557 RMS 0.000397327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012846581 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.87824 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915793 -1.095254 -0.262215 2 6 0 -1.656688 -1.560688 0.124874 3 6 0 -0.628044 -0.647213 0.392972 4 6 0 -0.874448 0.738209 0.288506 5 6 0 -2.138647 1.194948 -0.096148 6 6 0 -3.156509 0.278106 -0.375751 7 1 0 0.887957 -2.182661 0.666652 8 1 0 -3.712363 -1.805985 -0.479687 9 1 0 -1.475124 -2.629988 0.212978 10 6 0 0.745181 -1.089778 0.727213 11 6 0 0.275719 1.676753 0.527054 12 1 0 -2.329419 2.263530 -0.188624 13 1 0 -4.137509 0.634438 -0.685612 14 1 0 0.627057 1.654368 1.576499 15 8 0 3.215067 -0.400958 0.101942 16 8 0 1.360169 1.336982 -0.342893 17 16 0 1.880928 -0.273449 -0.475393 18 1 0 1.026367 -0.828197 1.766500 19 1 0 0.056986 2.725915 0.242203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397073 0.000000 3 C 2.421530 1.401578 0.000000 4 C 2.798566 2.433845 1.411036 0.000000 5 C 2.424162 2.806183 2.432019 1.398130 0.000000 6 C 1.398911 2.425129 2.800051 2.420896 1.398149 7 H 4.063714 2.674995 2.175032 3.432281 4.598961 8 H 1.089475 2.156725 3.408417 3.888034 3.410173 9 H 2.157949 1.088178 2.163641 3.422174 3.894350 10 C 3.792326 2.520624 1.480989 2.481371 3.770194 11 C 4.300317 3.791698 2.497115 1.503548 2.539623 12 H 3.410379 3.895573 3.421309 2.161295 1.089410 13 H 2.159557 3.410269 3.888742 3.406939 2.158028 14 H 4.846966 4.202296 2.876332 2.180090 3.264650 15 O 6.180786 5.007944 3.861974 4.249311 5.590028 16 O 4.919974 4.209124 2.903708 2.398064 3.510381 17 S 4.871277 3.812090 2.681175 3.033001 4.296161 18 H 4.441580 3.229592 2.157872 2.872489 4.192838 19 H 4.867565 4.617944 3.445285 2.195606 2.697989 6 7 8 9 10 6 C 0.000000 7 H 4.847648 0.000000 8 H 2.159447 4.755936 0.000000 9 H 3.410377 2.447463 2.482741 0.000000 10 C 4.279115 1.103833 4.673250 2.750717 0.000000 11 C 3.814638 3.910167 5.389601 4.659627 2.813210 12 H 2.158936 5.554424 4.307924 4.983736 4.640754 13 H 1.088736 5.917768 2.485723 4.307230 5.367462 14 H 4.474456 3.952048 5.918827 4.963272 2.874991 15 O 6.425442 2.984762 7.092368 5.194112 2.639275 16 O 4.639255 3.691891 5.968881 4.907620 2.722590 17 S 5.068522 2.436257 5.799447 4.158151 1.844607 18 H 4.828002 1.750256 5.334509 3.452150 1.107975 19 H 4.086586 4.996478 5.938622 5.570809 3.907474 11 12 13 14 15 11 C 0.000000 12 H 2.764643 0.000000 13 H 4.693992 2.483974 0.000000 14 H 1.106921 3.496783 5.372010 0.000000 15 O 3.624551 6.158348 7.466770 3.618906 0.000000 16 O 1.431183 3.807276 5.552971 2.079002 2.580496 17 S 2.717514 4.923974 6.090158 3.082034 1.459282 18 H 2.893869 4.964130 5.900658 2.521642 2.782750 19 H 1.108929 2.468671 4.777960 1.803757 4.446401 16 17 18 19 16 O 0.000000 17 S 1.697714 0.000000 18 H 3.041211 2.462541 0.000000 19 H 1.992425 3.583001 3.986840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3235118 0.7100026 0.5832210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3113860558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000308 -0.000189 -0.000157 Rot= 1.000000 -0.000178 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767198573104E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387060 0.000117089 0.000464806 2 6 -0.000280189 0.000018237 -0.000228555 3 6 -0.000066006 -0.000120885 -0.000561121 4 6 -0.000041838 -0.000092256 -0.000297488 5 6 -0.000134799 0.000014653 0.000265222 6 6 -0.000349812 0.000159695 0.000685314 7 1 -0.000016660 -0.000001187 -0.000118762 8 1 -0.000036342 0.000022435 0.000071922 9 1 -0.000028491 0.000002212 -0.000037120 10 6 -0.000042573 -0.000352232 -0.000798365 11 6 0.000035982 -0.000137338 -0.000409521 12 1 -0.000005183 0.000001757 0.000036479 13 1 -0.000021729 0.000017597 0.000106678 14 1 0.000010848 -0.000012563 -0.000036911 15 8 -0.000011141 0.000557668 0.001530624 16 8 -0.000077831 -0.000226760 -0.000706338 17 16 0.001472954 0.000131200 0.000143692 18 1 -0.000023355 -0.000088636 -0.000078168 19 1 0.000003225 -0.000010686 -0.000032388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530624 RMS 0.000376335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013549137 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.14755 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922267 -1.093222 -0.255072 2 6 0 -1.660676 -1.560693 0.121149 3 6 0 -0.628860 -0.649040 0.384011 4 6 0 -0.874637 0.736703 0.284047 5 6 0 -2.140905 1.195553 -0.091591 6 6 0 -3.162165 0.280633 -0.364657 7 1 0 0.885043 -2.188054 0.643983 8 1 0 -3.721468 -1.802634 -0.467066 9 1 0 -1.479765 -2.630395 0.205740 10 6 0 0.744156 -1.095372 0.714241 11 6 0 0.276445 1.674586 0.520379 12 1 0 -2.330851 2.264527 -0.181225 13 1 0 -4.145119 0.638710 -0.666156 14 1 0 0.629574 1.651982 1.569214 15 8 0 3.216003 -0.394181 0.121207 16 8 0 1.358871 1.334217 -0.351828 17 16 0 1.889309 -0.272676 -0.474879 18 1 0 1.023100 -0.844092 1.756911 19 1 0 0.057611 2.723839 0.235926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.421867 1.401732 0.000000 4 C 2.798582 2.433603 1.410915 0.000000 5 C 2.423992 2.805845 2.432077 1.398242 0.000000 6 C 1.398941 2.425069 2.800434 2.421074 1.398075 7 H 4.062335 2.673504 2.174409 3.432234 4.598502 8 H 1.089463 2.156709 3.408715 3.888039 3.410027 9 H 2.157791 1.088185 2.163698 3.421938 3.894019 10 C 3.792391 2.520218 1.481026 2.482349 3.771111 11 C 4.300447 3.791946 2.497481 1.503485 2.539205 12 H 3.410235 3.895237 3.421277 2.161315 1.089413 13 H 2.159617 3.410232 3.889116 3.407130 2.158025 14 H 4.845589 4.202787 2.878031 2.179918 3.262231 15 O 6.189394 5.014255 3.862252 4.247205 5.591869 16 O 4.922394 4.209737 2.902731 2.397900 3.512177 17 S 4.885988 3.823171 2.687102 3.038785 4.306418 18 H 4.435771 3.223646 2.156820 2.875700 4.193810 19 H 4.867310 4.617673 3.445212 2.195476 2.697481 6 7 8 9 10 6 C 0.000000 7 H 4.846820 0.000000 8 H 2.159470 4.754254 0.000000 9 H 3.410265 2.445413 2.482557 0.000000 10 C 4.279808 1.103965 4.673062 2.749672 0.000000 11 C 3.814502 3.912245 5.389751 4.660058 2.815849 12 H 2.158834 5.554135 4.307821 4.983407 4.641815 13 H 1.088724 5.916890 2.485815 4.307129 5.368198 14 H 4.471883 3.958180 5.917125 4.964587 2.879594 15 O 6.432143 2.987415 7.103401 5.201735 2.636927 16 O 4.642195 3.690874 5.971848 4.907840 2.723469 17 S 5.082882 2.434969 5.815639 4.168063 1.844509 18 H 4.825195 1.750400 5.326895 3.444031 1.108202 19 H 4.086185 4.997784 5.938400 5.570661 3.909796 11 12 13 14 15 11 C 0.000000 12 H 2.763741 0.000000 13 H 4.693733 2.483950 0.000000 14 H 1.106917 3.493331 5.368546 0.000000 15 O 3.616648 6.158553 7.474819 3.601822 0.000000 16 O 1.431169 3.809019 5.556657 2.079243 2.580709 17 S 2.717297 4.932888 6.105861 3.077264 1.459520 18 H 2.903489 4.966777 5.897495 2.533867 2.772503 19 H 1.108933 2.467738 4.777495 1.803795 4.439667 16 17 18 19 16 O 0.000000 17 S 1.696647 0.000000 18 H 3.050337 2.461244 0.000000 19 H 1.992431 3.583219 3.996961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3312005 0.7082357 0.5817287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2644919789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000280 -0.000183 -0.000166 Rot= 1.000000 -0.000188 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769118681172E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-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 -0.000339800 0.000114291 0.000409039 2 6 -0.000250488 0.000020028 -0.000234274 3 6 -0.000057010 -0.000107584 -0.000516843 4 6 -0.000038241 -0.000082271 -0.000254416 5 6 -0.000120501 0.000019070 0.000285649 6 6 -0.000313864 0.000152189 0.000650680 7 1 -0.000015767 0.000000863 -0.000111171 8 1 -0.000032159 0.000020462 0.000062199 9 1 -0.000025713 0.000002926 -0.000038284 10 6 -0.000035699 -0.000330885 -0.000744338 11 6 0.000045156 -0.000129068 -0.000392754 12 1 -0.000004488 0.000001598 0.000039413 13 1 -0.000018068 0.000016130 0.000100988 14 1 0.000014037 -0.000011536 -0.000036940 15 8 -0.000059933 0.000549052 0.001458950 16 8 -0.000106103 -0.000241256 -0.000726635 17 16 0.001376402 0.000099671 0.000154531 18 1 -0.000021635 -0.000083558 -0.000074927 19 1 0.000003875 -0.000010120 -0.000030869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458950 RMS 0.000356781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014274078 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.41687 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928315 -1.091153 -0.248439 2 6 0 -1.664402 -1.560645 0.117136 3 6 0 -0.629603 -0.650791 0.375284 4 6 0 -0.874780 0.735271 0.280028 5 6 0 -2.143075 1.196228 -0.086490 6 6 0 -3.167517 0.283206 -0.353535 7 1 0 0.882147 -2.193312 0.621540 8 1 0 -3.729938 -1.799266 -0.455519 9 1 0 -1.484091 -2.630749 0.197919 10 6 0 0.743183 -1.100922 0.701470 11 6 0 0.277354 1.672447 0.513626 12 1 0 -2.332277 2.265600 -0.172918 13 1 0 -4.152341 0.643013 -0.646716 14 1 0 0.632833 1.649695 1.561651 15 8 0 3.216437 -0.387129 0.140626 16 8 0 1.357189 1.331149 -0.361452 17 16 0 1.897521 -0.272064 -0.474286 18 1 0 1.019968 -0.859923 1.747377 19 1 0 0.058397 2.721778 0.229573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396977 0.000000 3 C 2.422195 1.401886 0.000000 4 C 2.798591 2.433365 1.410798 0.000000 5 C 2.423828 2.805519 2.432142 1.398353 0.000000 6 C 1.398973 2.425010 2.800810 2.421241 1.397999 7 H 4.060941 2.672003 2.173799 3.432203 4.598071 8 H 1.089452 2.156691 3.409004 3.888037 3.409882 9 H 2.157632 1.088192 2.163757 3.421709 3.893700 10 C 3.792403 2.519773 1.481066 2.483349 3.772037 11 C 4.300528 3.792163 2.497828 1.503423 2.538780 12 H 3.410096 3.894912 3.421251 2.161334 1.089415 13 H 2.159674 3.410193 3.889485 3.407311 2.158019 14 H 4.844631 4.203593 2.879834 2.179822 3.260011 15 O 6.197177 5.019987 3.862201 4.244675 5.593118 16 O 4.924009 4.209695 2.901415 2.397551 3.513639 17 S 4.900062 3.833733 2.692871 3.044563 4.316559 18 H 4.430089 3.217847 2.155796 2.878858 4.194719 19 H 4.866970 4.617340 3.445112 2.195354 2.696977 6 7 8 9 10 6 C 0.000000 7 H 4.845997 0.000000 8 H 2.159492 4.752542 0.000000 9 H 3.410155 2.443336 2.482373 0.000000 10 C 4.280469 1.104090 4.672806 2.748578 0.000000 11 C 3.814328 3.914270 5.389844 4.660457 2.818485 12 H 2.158734 5.553880 4.307720 4.983089 4.642896 13 H 1.088712 5.916019 2.485901 4.307027 5.368898 14 H 4.469663 3.964173 5.915917 4.966219 2.884092 15 O 6.438044 2.990399 7.113483 5.208846 2.634584 16 O 4.644481 3.689684 5.973877 4.907383 2.724294 17 S 5.096814 2.433724 5.831037 4.177386 1.844425 18 H 4.822406 1.750551 5.319466 3.436125 1.108428 19 H 4.085728 4.999031 5.938070 5.570442 3.912117 11 12 13 14 15 11 C 0.000000 12 H 2.762851 0.000000 13 H 4.693434 2.483929 0.000000 14 H 1.106905 3.489978 5.365462 0.000000 15 O 3.608211 6.158206 7.481977 3.583709 0.000000 16 O 1.431184 3.810630 5.559660 2.079540 2.580962 17 S 2.716990 4.941837 6.121104 3.072072 1.459759 18 H 2.913162 4.969303 5.894342 2.546085 2.762183 19 H 1.108930 2.466865 4.776972 1.803821 4.432429 16 17 18 19 16 O 0.000000 17 S 1.695578 0.000000 18 H 3.059685 2.459972 0.000000 19 H 1.992490 3.583418 4.007110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3385684 0.7065894 0.5803563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2240635608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000255 -0.000177 -0.000175 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770937870641E-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=4.71D-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 -0.000299079 0.000111446 0.000360734 2 6 -0.000225036 0.000021360 -0.000237197 3 6 -0.000049082 -0.000096253 -0.000477051 4 6 -0.000034066 -0.000073969 -0.000218315 5 6 -0.000106445 0.000022063 0.000299458 6 6 -0.000281468 0.000144637 0.000617740 7 1 -0.000014927 0.000002627 -0.000104099 8 1 -0.000028566 0.000018793 0.000053879 9 1 -0.000023388 0.000003618 -0.000038946 10 6 -0.000029740 -0.000311748 -0.000694214 11 6 0.000052723 -0.000121543 -0.000377105 12 1 -0.000003653 0.000001272 0.000041441 13 1 -0.000014766 0.000014732 0.000095658 14 1 0.000016338 -0.000010494 -0.000036924 15 8 -0.000102603 0.000541936 0.001385768 16 8 -0.000125532 -0.000252248 -0.000733861 17 16 0.001285029 0.000072273 0.000164494 18 1 -0.000020169 -0.000078847 -0.000071830 19 1 0.000004430 -0.000009656 -0.000029631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385768 RMS 0.000338341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015029007 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.68619 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933982 -1.089053 -0.242263 2 6 0 -1.667896 -1.560548 0.112868 3 6 0 -0.630275 -0.652479 0.366770 4 6 0 -0.874864 0.733898 0.276393 5 6 0 -2.145140 1.196959 -0.080917 6 6 0 -3.172579 0.285814 -0.342396 7 1 0 0.879267 -2.198449 0.599313 8 1 0 -3.737846 -1.795882 -0.444937 9 1 0 -1.488150 -2.631053 0.189583 10 6 0 0.742256 -1.106441 0.688893 11 6 0 0.278433 1.670335 0.506794 12 1 0 -2.333659 2.266732 -0.163820 13 1 0 -4.159190 0.647337 -0.627296 14 1 0 0.636725 1.647532 1.553838 15 8 0 3.216379 -0.379789 0.160132 16 8 0 1.355200 1.327801 -0.371640 17 16 0 1.905554 -0.271603 -0.473611 18 1 0 1.016947 -0.875702 1.737898 19 1 0 0.059332 2.719726 0.223107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396925 0.000000 3 C 2.422516 1.402039 0.000000 4 C 2.798593 2.433130 1.410685 0.000000 5 C 2.423665 2.805202 2.432213 1.398462 0.000000 6 C 1.399005 2.424952 2.801182 2.421399 1.397922 7 H 4.059541 2.670503 2.173204 3.432188 4.597667 8 H 1.089441 2.156669 3.409287 3.888029 3.409739 9 H 2.157472 1.088198 2.163816 3.421484 3.893389 10 C 3.792371 2.519295 1.481110 2.484368 3.772972 11 C 4.300572 3.792358 2.498163 1.503360 2.538345 12 H 3.409961 3.894595 3.421233 2.161354 1.089416 13 H 2.159730 3.410154 3.889850 3.407484 2.158011 14 H 4.844051 4.204694 2.881748 2.179793 3.257946 15 O 6.204185 5.025193 3.861840 4.241708 5.593758 16 O 4.924937 4.209088 2.899805 2.397051 3.514829 17 S 4.913538 3.843811 2.698469 3.050289 4.326546 18 H 4.424522 3.212182 2.154799 2.881971 4.195569 19 H 4.866548 4.616948 3.444991 2.195239 2.696469 6 7 8 9 10 6 C 0.000000 7 H 4.845187 0.000000 8 H 2.159514 4.750816 0.000000 9 H 3.410047 2.441247 2.482188 0.000000 10 C 4.281106 1.104209 4.672495 2.747446 0.000000 11 C 3.814119 3.916255 5.389893 4.660834 2.821131 12 H 2.158636 5.553657 4.307621 4.982778 4.643993 13 H 1.088700 5.915160 2.485982 4.306923 5.369569 14 H 4.467749 3.970078 5.915156 4.968157 2.888536 15 O 6.443163 2.993743 7.122687 5.215520 2.632280 16 O 4.646222 3.688320 5.975106 4.906337 2.725063 17 S 5.110320 2.432523 5.845700 4.186175 1.844352 18 H 4.819634 1.750711 5.312208 3.428417 1.108651 19 H 4.085213 5.000227 5.937639 5.570158 3.914447 11 12 13 14 15 11 C 0.000000 12 H 2.761963 0.000000 13 H 4.693100 2.483911 0.000000 14 H 1.106885 3.486680 5.362699 0.000000 15 O 3.599265 6.157267 7.488261 3.564697 0.000000 16 O 1.431225 3.812147 5.562095 2.079880 2.581208 17 S 2.716586 4.950762 6.135894 3.066522 1.459999 18 H 2.922896 4.971718 5.891195 2.558351 2.751868 19 H 1.108921 2.466034 4.776391 1.803837 4.424692 16 17 18 19 16 O 0.000000 17 S 1.694515 0.000000 18 H 3.069201 2.458726 0.000000 19 H 1.992599 3.583573 4.017303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3456224 0.7050563 0.5790969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1896142272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772662236469E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263968 0.000108422 0.000319278 2 6 -0.000203160 0.000022329 -0.000237294 3 6 -0.000042146 -0.000086618 -0.000441222 4 6 -0.000029664 -0.000066977 -0.000188398 5 6 -0.000092823 0.000023742 0.000307311 6 6 -0.000252249 0.000136889 0.000586138 7 1 -0.000014130 0.000004229 -0.000097552 8 1 -0.000025451 0.000017374 0.000046833 9 1 -0.000021438 0.000004275 -0.000039109 10 6 -0.000024523 -0.000294385 -0.000647956 11 6 0.000058579 -0.000114513 -0.000362240 12 1 -0.000002737 0.000000821 0.000042637 13 1 -0.000011772 0.000013381 0.000090614 14 1 0.000017855 -0.000009442 -0.000036784 15 8 -0.000139860 0.000534222 0.001311736 16 8 -0.000137367 -0.000259533 -0.000729730 17 16 0.001198903 0.000049532 0.000173316 18 1 -0.000018914 -0.000074489 -0.000068965 19 1 0.000004866 -0.000009259 -0.000028614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311736 RMS 0.000320730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015840942 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.95553 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939309 -1.086927 -0.236488 2 6 0 -1.671188 -1.560409 0.108381 3 6 0 -0.630880 -0.654116 0.358447 4 6 0 -0.874880 0.732572 0.273080 5 6 0 -2.147086 1.197730 -0.074940 6 6 0 -3.177367 0.288447 -0.331244 7 1 0 0.876403 -2.203476 0.577269 8 1 0 -3.745263 -1.792485 -0.435194 9 1 0 -1.491987 -2.631311 0.180806 10 6 0 0.741372 -1.111941 0.676491 11 6 0 0.279663 1.668251 0.499880 12 1 0 -2.334965 2.267905 -0.154044 13 1 0 -4.165688 0.651671 -0.607895 14 1 0 0.641139 1.645516 1.545803 15 8 0 3.215843 -0.372165 0.179669 16 8 0 1.352981 1.324201 -0.382275 17 16 0 1.913409 -0.271275 -0.472856 18 1 0 1.014017 -0.891455 1.728464 19 1 0 0.060401 2.717675 0.216492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.422832 1.402192 0.000000 4 C 2.798589 2.432898 1.410576 0.000000 5 C 2.423504 2.804892 2.432291 1.398570 0.000000 6 C 1.399037 2.424895 2.801552 2.421549 1.397844 7 H 4.058144 2.669009 2.172626 3.432186 4.597289 8 H 1.089431 2.156646 3.409565 3.888015 3.409596 9 H 2.157312 1.088204 2.163876 3.421263 3.893086 10 C 3.792304 2.518793 1.481159 2.485406 3.773913 11 C 4.300584 3.792538 2.498496 1.503298 2.537896 12 H 3.409828 3.894285 3.421222 2.161372 1.089417 13 H 2.159785 3.410114 3.890213 3.407649 2.158002 14 H 4.843802 4.206067 2.883774 2.179818 3.255998 15 O 6.210472 5.029918 3.861183 4.238300 5.593782 16 O 4.925296 4.208007 2.897950 2.396431 3.515809 17 S 4.926462 3.853445 2.703893 3.055927 4.336350 18 H 4.419053 3.206633 2.153825 2.885054 4.196371 19 H 4.866050 4.616502 3.444850 2.195128 2.695953 6 7 8 9 10 6 C 0.000000 7 H 4.844392 0.000000 8 H 2.159535 4.749083 0.000000 9 H 3.409940 2.439158 2.482003 0.000000 10 C 4.281722 1.104321 4.672139 2.746285 0.000000 11 C 3.813881 3.918208 5.389907 4.661200 2.823798 12 H 2.158540 5.553463 4.307523 4.982475 4.645105 13 H 1.088689 5.914318 2.486058 4.306820 5.370215 14 H 4.466087 3.975946 5.914789 4.970381 2.892978 15 O 6.447525 2.997460 7.131084 5.221819 2.630039 16 O 4.647521 3.686782 5.975670 4.904791 2.725774 17 S 5.123412 2.431367 5.859699 4.194492 1.844286 18 H 4.816873 1.750882 5.305094 3.420877 1.108872 19 H 4.084642 5.001374 5.937114 5.569814 3.916795 11 12 13 14 15 11 C 0.000000 12 H 2.761065 0.000000 13 H 4.692733 2.483895 0.000000 14 H 1.106859 3.483396 5.360198 0.000000 15 O 3.589844 6.155713 7.493696 3.544920 0.000000 16 O 1.431286 3.813609 5.564073 2.080252 2.581413 17 S 2.716082 4.959613 6.150243 3.060677 1.460240 18 H 2.932710 4.974040 5.888051 2.570724 2.741618 19 H 1.108907 2.465232 4.775752 1.803843 4.416478 16 17 18 19 16 O 0.000000 17 S 1.693467 0.000000 18 H 3.078839 2.457507 0.000000 19 H 1.992751 3.583666 4.027563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3523697 0.7036281 0.5779422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1606043448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000211 -0.000168 -0.000191 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774296103431E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233566 0.000105061 0.000283981 2 6 -0.000184358 0.000022997 -0.000234713 3 6 -0.000036094 -0.000078351 -0.000408829 4 6 -0.000025276 -0.000061061 -0.000163880 5 6 -0.000079824 0.000024247 0.000309827 6 6 -0.000225830 0.000128959 0.000555603 7 1 -0.000013366 0.000005764 -0.000091493 8 1 -0.000022718 0.000016151 0.000040920 9 1 -0.000019793 0.000004882 -0.000038800 10 6 -0.000019912 -0.000278417 -0.000605312 11 6 0.000062720 -0.000107800 -0.000347868 12 1 -0.000001787 0.000000283 0.000043082 13 1 -0.000009041 0.000012064 0.000085798 14 1 0.000018691 -0.000008385 -0.000036455 15 8 -0.000172215 0.000524633 0.001237256 16 8 -0.000142733 -0.000263101 -0.000715891 17 16 0.001117770 0.000031424 0.000180914 18 1 -0.000017839 -0.000070452 -0.000066383 19 1 0.000005172 -0.000008897 -0.000027754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237256 RMS 0.000303704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016736814 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.22487 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944338 -1.084780 -0.231050 2 6 0 -1.674309 -1.560234 0.103713 3 6 0 -0.631423 -0.655712 0.350285 4 6 0 -0.874822 0.731280 0.270031 5 6 0 -2.148903 1.198529 -0.068627 6 6 0 -3.181900 0.291095 -0.320081 7 1 0 0.873553 -2.208403 0.555357 8 1 0 -3.752258 -1.789077 -0.426163 9 1 0 -1.495645 -2.631525 0.171660 10 6 0 0.740527 -1.117435 0.664236 11 6 0 0.281026 1.666198 0.492877 12 1 0 -2.336170 2.269102 -0.143700 13 1 0 -4.171853 0.656006 -0.588506 14 1 0 0.645970 1.643665 1.537570 15 8 0 3.214839 -0.364272 0.199199 16 8 0 1.350601 1.320380 -0.393250 17 16 0 1.921091 -0.271061 -0.472021 18 1 0 1.011159 -0.907213 1.719056 19 1 0 0.061585 2.715622 0.209696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396817 0.000000 3 C 2.423144 1.402344 0.000000 4 C 2.798580 2.432668 1.410472 0.000000 5 C 2.423344 2.804588 2.432374 1.398675 0.000000 6 C 1.399069 2.424841 2.801922 2.421694 1.397765 7 H 4.056754 2.667527 2.172062 3.432195 4.596931 8 H 1.089421 2.156621 3.409839 3.887998 3.409453 9 H 2.157153 1.088210 2.163937 3.421046 3.892787 10 C 3.792207 2.518271 1.481216 2.486463 3.774862 11 C 4.300573 3.792709 2.498832 1.503236 2.537431 12 H 3.409695 3.893981 3.421216 2.161390 1.089418 13 H 2.159839 3.410076 3.890576 3.407809 2.157992 14 H 4.843835 4.207684 2.885916 2.179887 3.254125 15 O 6.216084 5.034203 3.860245 4.234451 5.593192 16 O 4.925201 4.206541 2.895895 2.395723 3.516640 17 S 4.938887 3.862685 2.709146 3.061447 4.345949 18 H 4.413661 3.201173 2.152873 2.888124 4.197137 19 H 4.865479 4.616005 3.444694 2.195020 2.695421 6 7 8 9 10 6 C 0.000000 7 H 4.843612 0.000000 8 H 2.159555 4.747351 0.000000 9 H 3.409834 2.437079 2.481817 0.000000 10 C 4.282320 1.104428 4.671744 2.745098 0.000000 11 C 3.813616 3.920143 5.389893 4.661562 2.826502 12 H 2.158444 5.553292 4.307425 4.982176 4.646231 13 H 1.088678 5.913491 2.486131 4.306716 5.370841 14 H 4.464627 3.981828 5.914759 4.972873 2.897469 15 O 6.451156 3.001547 7.138739 5.227796 2.627876 16 O 4.648478 3.685070 5.975699 4.902835 2.726428 17 S 5.136109 2.430254 5.873106 4.202404 1.844223 18 H 4.814122 1.751064 5.298094 3.413466 1.109091 19 H 4.084016 5.002479 5.936500 5.569416 3.919170 11 12 13 14 15 11 C 0.000000 12 H 2.760152 0.000000 13 H 4.692335 2.483881 0.000000 14 H 1.106831 3.480086 5.357899 0.000000 15 O 3.579987 6.153530 7.498311 3.524504 0.000000 16 O 1.431363 3.815053 5.565700 2.080645 2.581556 17 S 2.715476 4.968349 6.164170 3.054597 1.460482 18 H 2.942627 4.976289 5.884906 2.583269 2.731475 19 H 1.108890 2.464447 4.775054 1.803843 4.407819 16 17 18 19 16 O 0.000000 17 S 1.692439 0.000000 18 H 3.088564 2.456316 0.000000 19 H 1.992939 3.583682 4.037920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3588176 0.7022967 0.5768836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1364725125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775842363423E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.47D-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 -0.000207104 0.000101301 0.000254106 2 6 -0.000168131 0.000023414 -0.000229681 3 6 -0.000030833 -0.000071204 -0.000379364 4 6 -0.000021104 -0.000055985 -0.000144004 5 6 -0.000067539 0.000023742 0.000307651 6 6 -0.000201884 0.000120851 0.000525872 7 1 -0.000012631 0.000007305 -0.000085866 8 1 -0.000020294 0.000015074 0.000036000 9 1 -0.000018398 0.000005427 -0.000038061 10 6 -0.000015793 -0.000263521 -0.000565901 11 6 0.000065208 -0.000101274 -0.000333719 12 1 -0.000000836 -0.000000309 0.000042863 13 1 -0.000006531 0.000010772 0.000081161 14 1 0.000018948 -0.000007332 -0.000035897 15 8 -0.000200063 0.000512437 0.001162579 16 8 -0.000142681 -0.000263090 -0.000693931 17 16 0.001041234 0.000017632 0.000187300 18 1 -0.000016915 -0.000066690 -0.000064109 19 1 0.000005346 -0.000008550 -0.000027000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162579 RMS 0.000287067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 45 Maximum DWI gradient std dev = 0.017743130 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.49422 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949109 -1.082618 -0.225887 2 6 0 -1.677284 -1.560027 0.098899 3 6 0 -0.631908 -0.657277 0.342257 4 6 0 -0.874685 0.730012 0.267188 5 6 0 -2.150587 1.199340 -0.062040 6 6 0 -3.186194 0.293747 -0.308904 7 1 0 0.870716 -2.213237 0.533515 8 1 0 -3.758895 -1.785661 -0.417715 9 1 0 -1.499163 -2.631698 0.162218 10 6 0 0.739716 -1.122934 0.652091 11 6 0 0.282502 1.664177 0.485781 12 1 0 -2.337255 2.270307 -0.132891 13 1 0 -4.177709 0.660330 -0.569118 14 1 0 0.651117 1.641996 1.529159 15 8 0 3.213378 -0.356132 0.218694 16 8 0 1.348123 1.316371 -0.404468 17 16 0 1.928608 -0.270939 -0.471108 18 1 0 1.008358 -0.923014 1.709649 19 1 0 0.062865 2.713564 0.202689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396762 0.000000 3 C 2.423453 1.402494 0.000000 4 C 2.798568 2.432440 1.410371 0.000000 5 C 2.423183 2.804287 2.432461 1.398780 0.000000 6 C 1.399100 2.424786 2.802291 2.421835 1.397686 7 H 4.055374 2.666061 2.171514 3.432211 4.596590 8 H 1.089412 2.156595 3.410110 3.887977 3.409309 9 H 2.156993 1.088216 2.163997 3.420831 3.892492 10 C 3.792085 2.517730 1.481279 2.487539 3.775816 11 C 4.300543 3.792879 2.499179 1.503173 2.536948 12 H 3.409562 3.893680 3.421216 2.161407 1.089419 13 H 2.159891 3.410037 3.890938 3.407966 2.157982 14 H 4.844104 4.209518 2.888174 2.179991 3.252292 15 O 6.221068 5.038084 3.859039 4.230168 5.591996 16 O 4.924758 4.204775 2.893685 2.394957 3.517375 17 S 4.950867 3.871578 2.714233 3.066828 4.355329 18 H 4.408324 3.195774 2.151941 2.891200 4.197880 19 H 4.864839 4.615460 3.444526 2.194912 2.694870 6 7 8 9 10 6 C 0.000000 7 H 4.842846 0.000000 8 H 2.159574 4.745625 0.000000 9 H 3.409729 2.435015 2.481630 0.000000 10 C 4.282904 1.104529 4.671316 2.743889 0.000000 11 C 3.813327 3.922068 5.389858 4.661927 2.829256 12 H 2.158349 5.553138 4.307326 4.981880 4.647368 13 H 1.088667 5.912680 2.486201 4.306612 5.371448 14 H 4.463319 3.987775 5.915011 4.975610 2.902057 15 O 6.454086 3.005997 7.145709 5.233492 2.625799 16 O 4.649186 3.683187 5.975316 4.900553 2.727028 17 S 5.148435 2.429182 5.885993 4.209976 1.844162 18 H 4.811375 1.751260 5.291175 3.406142 1.109308 19 H 4.083336 5.003542 5.935804 5.568967 3.921582 11 12 13 14 15 11 C 0.000000 12 H 2.759217 0.000000 13 H 4.691909 2.483866 0.000000 14 H 1.106801 3.476716 5.355745 0.000000 15 O 3.569736 6.150717 7.502134 3.503572 0.000000 16 O 1.431454 3.816511 5.567075 2.081049 2.581622 17 S 2.714770 4.976937 6.177700 3.048339 1.460725 18 H 2.952673 4.978491 5.881755 2.596050 2.721474 19 H 1.108871 2.463669 4.774298 1.803836 4.398752 16 17 18 19 16 O 0.000000 17 S 1.691437 0.000000 18 H 3.098351 2.455150 0.000000 19 H 1.993157 3.583609 4.048405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3649732 0.7010539 0.5759125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1166613122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777302819305E-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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183903 0.000097109 0.000228901 2 6 -0.000154049 0.000023620 -0.000222460 3 6 -0.000026267 -0.000064961 -0.000352347 4 6 -0.000017303 -0.000051548 -0.000128034 5 6 -0.000056022 0.000022405 0.000301411 6 6 -0.000180115 0.000112596 0.000496725 7 1 -0.000011919 0.000008907 -0.000080602 8 1 -0.000018121 0.000014100 0.000031928 9 1 -0.000017204 0.000005904 -0.000036941 10 6 -0.000012069 -0.000249409 -0.000529274 11 6 0.000066166 -0.000094852 -0.000319556 12 1 0.000000090 -0.000000924 0.000042062 13 1 -0.000004208 0.000009499 0.000076660 14 1 0.000018726 -0.000006295 -0.000035091 15 8 -0.000223712 0.000497271 0.001087875 16 8 -0.000138217 -0.000259738 -0.000665341 17 16 0.000968851 0.000007675 0.000192523 18 1 -0.000016119 -0.000063156 -0.000062146 19 1 0.000005397 -0.000008205 -0.000026296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087875 RMS 0.000270679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018890044 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.76358 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953658 -1.080446 -0.220939 2 6 0 -1.680140 -1.559793 0.093973 3 6 0 -0.632340 -0.658819 0.334333 4 6 0 -0.874466 0.728758 0.264497 5 6 0 -2.152133 1.200153 -0.055234 6 6 0 -3.190268 0.296393 -0.297711 7 1 0 0.867891 -2.217986 0.511675 8 1 0 -3.765229 -1.782239 -0.409725 9 1 0 -1.502576 -2.631832 0.152544 10 6 0 0.738936 -1.128448 0.640020 11 6 0 0.284073 1.662191 0.478586 12 1 0 -2.338204 2.271505 -0.121713 13 1 0 -4.183276 0.664632 -0.549719 14 1 0 0.656490 1.640523 1.520592 15 8 0 3.211471 -0.347772 0.238134 16 8 0 1.345604 1.312206 -0.415846 17 16 0 1.935970 -0.270889 -0.470117 18 1 0 1.005596 -0.938899 1.700212 19 1 0 0.064222 2.711498 0.195446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396707 0.000000 3 C 2.423760 1.402645 0.000000 4 C 2.798554 2.432212 1.410274 0.000000 5 C 2.423021 2.803987 2.432552 1.398883 0.000000 6 C 1.399130 2.424733 2.802660 2.421973 1.397606 7 H 4.054005 2.664611 2.170978 3.432230 4.596260 8 H 1.089404 2.156569 3.410379 3.887954 3.409164 9 H 2.156833 1.088222 2.164056 3.420617 3.892198 10 C 3.791939 2.517172 1.481349 2.488634 3.776777 11 C 4.300499 3.793052 2.499542 1.503112 2.536443 12 H 3.409428 3.893380 3.421219 2.161423 1.089420 13 H 2.159943 3.409999 3.891300 3.408119 2.157970 14 H 4.844561 4.211544 2.890548 2.180119 3.250465 15 O 6.225462 5.041591 3.857576 4.225459 5.590205 16 O 4.924066 4.202787 2.891362 2.394158 3.518063 17 S 4.962453 3.880171 2.719163 3.072053 4.364480 18 H 4.403016 3.190406 2.151024 2.894304 4.198618 19 H 4.864136 4.614870 3.444347 2.194803 2.694297 6 7 8 9 10 6 C 0.000000 7 H 4.842092 0.000000 8 H 2.159592 4.743906 0.000000 9 H 3.409624 2.432973 2.481442 0.000000 10 C 4.283475 1.104624 4.670857 2.742658 0.000000 11 C 3.813015 3.923992 5.389809 4.662301 2.832071 12 H 2.158253 5.552994 4.307225 4.981586 4.648516 13 H 1.088656 5.911880 2.486270 4.306507 5.372037 14 H 4.462114 3.993832 5.915490 4.978568 2.906786 15 O 6.456342 3.010796 7.152046 5.238941 2.623814 16 O 4.649728 3.681135 5.974633 4.898024 2.727579 17 S 5.160412 2.428146 5.898431 4.217269 1.844099 18 H 4.808630 1.751469 5.284300 3.398857 1.109524 19 H 4.082602 5.004568 5.935031 5.568472 3.924038 11 12 13 14 15 11 C 0.000000 12 H 2.758252 0.000000 13 H 4.691454 2.483851 0.000000 14 H 1.106770 3.473255 5.353680 0.000000 15 O 3.559134 6.147275 7.505195 3.482233 0.000000 16 O 1.431554 3.818011 5.568284 2.081457 2.581603 17 S 2.713964 4.985350 6.190857 3.041955 1.460970 18 H 2.962876 4.980673 5.878596 2.609130 2.711639 19 H 1.108850 2.462891 4.773486 1.803824 4.389321 16 17 18 19 16 O 0.000000 17 S 1.690464 0.000000 18 H 3.108179 2.454009 0.000000 19 H 1.993399 3.583441 4.059052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3708421 0.6998922 0.5750208 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1006353537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000166 -0.000158 -0.000214 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778678502987E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163386 0.000092488 0.000207624 2 6 -0.000141724 0.000023650 -0.000213333 3 6 -0.000022312 -0.000059439 -0.000327330 4 6 -0.000013984 -0.000047586 -0.000115273 5 6 -0.000045307 0.000020408 0.000291710 6 6 -0.000160258 0.000104241 0.000467974 7 1 -0.000011228 0.000010610 -0.000075627 8 1 -0.000016145 0.000013195 0.000028571 9 1 -0.000016166 0.000006309 -0.000035490 10 6 -0.000008654 -0.000235845 -0.000494976 11 6 0.000065755 -0.000088483 -0.000305178 12 1 0.000000974 -0.000001538 0.000040763 13 1 -0.000002044 0.000008244 0.000072256 14 1 0.000018114 -0.000005287 -0.000034035 15 8 -0.000243436 0.000479031 0.001013275 16 8 -0.000130285 -0.000253353 -0.000631505 17 16 0.000900185 0.000001007 0.000196653 18 1 -0.000015431 -0.000059798 -0.000060487 19 1 0.000005333 -0.000007854 -0.000025595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013275 RMS 0.000254449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020212776 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 11.03293 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958016 -1.078270 -0.216147 2 6 0 -1.682898 -1.559537 0.088966 3 6 0 -0.632724 -0.660343 0.326487 4 6 0 -0.874164 0.727512 0.261908 5 6 0 -2.153541 1.200956 -0.048263 6 6 0 -3.194137 0.299024 -0.286495 7 1 0 0.865076 -2.222652 0.489767 8 1 0 -3.771310 -1.778816 -0.402077 9 1 0 -1.505913 -2.631931 0.142701 10 6 0 0.738183 -1.133987 0.627983 11 6 0 0.285720 1.660243 0.471288 12 1 0 -2.339005 2.272683 -0.110253 13 1 0 -4.188572 0.668904 -0.530296 14 1 0 0.662008 1.639257 1.511886 15 8 0 3.209128 -0.339223 0.257507 16 8 0 1.343094 1.307916 -0.427309 17 16 0 1.943190 -0.270891 -0.469049 18 1 0 1.002862 -0.954909 1.690713 19 1 0 0.065635 2.709424 0.187949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396652 0.000000 3 C 2.424066 1.402794 0.000000 4 C 2.798539 2.431985 1.410179 0.000000 5 C 2.422858 2.803687 2.432644 1.398985 0.000000 6 C 1.399158 2.424679 2.803030 2.422111 1.397525 7 H 4.052648 2.663181 2.170454 3.432250 4.595935 8 H 1.089395 2.156542 3.410647 3.887931 3.409018 9 H 2.156673 1.088228 2.164116 3.420406 3.891904 10 C 3.791774 2.516598 1.481426 2.489750 3.777743 11 C 4.300447 3.793232 2.499925 1.503050 2.535916 12 H 3.409293 3.893080 3.421225 2.161439 1.089421 13 H 2.159994 3.409961 3.891662 3.408272 2.157959 14 H 4.845165 4.213736 2.893037 2.180264 3.248614 15 O 6.229301 5.044749 3.855865 4.220334 5.587832 16 O 4.923213 4.200650 2.888964 2.393350 3.518746 17 S 4.973695 3.888509 2.723946 3.077107 4.373396 18 H 4.397714 3.185040 2.150122 2.897456 4.199366 19 H 4.863372 4.614239 3.444159 2.194692 2.693699 6 7 8 9 10 6 C 0.000000 7 H 4.841348 0.000000 8 H 2.159609 4.742199 0.000000 9 H 3.409518 2.430957 2.481253 0.000000 10 C 4.284033 1.104715 4.670371 2.741405 0.000000 11 C 3.812684 3.925922 5.389748 4.662690 2.834960 12 H 2.158157 5.552855 4.307122 4.981292 4.649676 13 H 1.088646 5.911089 2.486338 4.306402 5.372610 14 H 4.460971 4.000038 5.916147 4.981727 2.911696 15 O 6.457949 3.015929 7.157793 5.244168 2.621921 16 O 4.650179 3.678919 5.973750 4.895320 2.728086 17 S 5.172066 2.427145 5.910485 4.224341 1.844033 18 H 4.805883 1.751693 5.277435 3.391563 1.109738 19 H 4.081818 5.005555 5.934188 5.567934 3.926546 11 12 13 14 15 11 C 0.000000 12 H 2.757255 0.000000 13 H 4.690971 2.483836 0.000000 14 H 1.106742 3.469675 5.351656 0.000000 15 O 3.548222 6.143214 7.507524 3.460588 0.000000 16 O 1.431661 3.819576 5.569405 2.081861 2.581496 17 S 2.713064 4.993566 6.203666 3.035489 1.461216 18 H 2.973266 4.982862 5.875427 2.622567 2.701991 19 H 1.108828 2.462106 4.772617 1.803809 4.379570 16 17 18 19 16 O 0.000000 17 S 1.689523 0.000000 18 H 3.118037 2.452890 0.000000 19 H 1.993658 3.583174 4.069894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3764285 0.6988046 0.5742006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0878951220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000155 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779969949497E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145028 0.000087441 0.000189601 2 6 -0.000130849 0.000023522 -0.000202592 3 6 -0.000018879 -0.000054456 -0.000303906 4 6 -0.000011189 -0.000043974 -0.000105065 5 6 -0.000035442 0.000017914 0.000279116 6 6 -0.000142071 0.000095858 0.000439448 7 1 -0.000010554 0.000012441 -0.000070869 8 1 -0.000014329 0.000012333 0.000025796 9 1 -0.000015250 0.000006642 -0.000033762 10 6 -0.000005497 -0.000222635 -0.000462551 11 6 0.000064146 -0.000082142 -0.000290431 12 1 0.000001798 -0.000002134 0.000039056 13 1 -0.000000017 0.000007007 0.000067916 14 1 0.000017200 -0.000004322 -0.000032742 15 8 -0.000259415 0.000457798 0.000938925 16 8 -0.000119757 -0.000244293 -0.000593685 17 16 0.000834795 -0.000002935 0.000199718 18 1 -0.000014831 -0.000056568 -0.000059116 19 1 0.000005171 -0.000007496 -0.000024857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938925 RMS 0.000238324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021747472 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 11.30229 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962210 -1.076097 -0.211458 2 6 0 -1.685577 -1.559263 0.083907 3 6 0 -0.633062 -0.661857 0.318693 4 6 0 -0.873779 0.726266 0.259377 5 6 0 -2.154809 1.201741 -0.041173 6 6 0 -3.197816 0.301633 -0.275253 7 1 0 0.862270 -2.227236 0.467722 8 1 0 -3.777182 -1.775397 -0.394664 9 1 0 -1.509199 -2.631998 0.132745 10 6 0 0.737455 -1.139560 0.615943 11 6 0 0.287428 1.658335 0.463884 12 1 0 -2.339651 2.273831 -0.098590 13 1 0 -4.193614 0.673135 -0.510836 14 1 0 0.667600 1.638207 1.503058 15 8 0 3.206355 -0.330516 0.276805 16 8 0 1.340637 1.303533 -0.438798 17 16 0 1.950278 -0.270925 -0.467905 18 1 0 1.000144 -0.971083 1.681120 19 1 0 0.067087 2.707343 0.180182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396597 0.000000 3 C 2.424373 1.402944 0.000000 4 C 2.798525 2.431759 1.410087 0.000000 5 C 2.422692 2.803385 2.432737 1.399087 0.000000 6 C 1.399186 2.424624 2.803399 2.422250 1.397444 7 H 4.051303 2.661771 2.169940 3.432266 4.595609 8 H 1.089387 2.156515 3.410915 3.887909 3.408871 9 H 2.156512 1.088234 2.164174 3.420195 3.891608 10 C 3.791588 2.516008 1.481511 2.490887 3.778714 11 C 4.300389 3.793425 2.500334 1.502989 2.535366 12 H 3.409154 3.892779 3.421233 2.161453 1.089422 13 H 2.160045 3.409922 3.892024 3.408425 2.157947 14 H 4.845878 4.216070 2.895640 2.180419 3.246713 15 O 6.232615 5.047577 3.853916 4.214805 5.584890 16 O 4.922277 4.198428 2.886527 2.392555 3.519461 17 S 4.984637 3.896634 2.728591 3.081984 4.382075 18 H 4.392395 3.179645 2.149230 2.900678 4.200141 19 H 4.862554 4.613570 3.443965 2.194576 2.693075 6 7 8 9 10 6 C 0.000000 7 H 4.840609 0.000000 8 H 2.159625 4.740505 0.000000 9 H 3.409411 2.428972 2.481063 0.000000 10 C 4.284580 1.104803 4.669857 2.740129 0.000000 11 C 3.812334 3.927865 5.389682 4.663098 2.837933 12 H 2.158059 5.552712 4.307017 4.980996 4.650847 13 H 1.088635 5.910304 2.486406 4.306296 5.373168 14 H 4.459850 4.006428 5.916936 4.985064 2.916820 15 O 6.458931 3.021379 7.162984 5.249192 2.620121 16 O 4.650603 3.676540 5.972757 4.892507 2.728554 17 S 5.183417 2.426172 5.922212 4.231244 1.843961 18 H 4.803132 1.751931 5.270545 3.384214 1.109951 19 H 4.080986 5.006502 5.933279 5.567359 3.929114 11 12 13 14 15 11 C 0.000000 12 H 2.756221 0.000000 13 H 4.690462 2.483818 0.000000 14 H 1.106716 3.465957 5.349630 0.000000 15 O 3.537042 6.138545 7.509144 3.438727 0.000000 16 O 1.431771 3.821223 5.570505 2.082256 2.581300 17 S 2.712075 5.001567 6.216149 3.028984 1.461463 18 H 2.983868 4.985085 5.872244 2.636416 2.692544 19 H 1.108807 2.461307 4.771696 1.803793 4.369546 16 17 18 19 16 O 0.000000 17 S 1.688617 0.000000 18 H 3.127917 2.451791 0.000000 19 H 1.993928 3.582807 4.080959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3817347 0.6977850 0.5734451 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0779837953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781177418420E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128432 0.000082022 0.000174159 2 6 -0.000121110 0.000023268 -0.000190528 3 6 -0.000015900 -0.000049907 -0.000281720 4 6 -0.000008979 -0.000040587 -0.000096834 5 6 -0.000026398 0.000015074 0.000264194 6 6 -0.000125365 0.000087491 0.000411023 7 1 -0.000009896 0.000014419 -0.000066260 8 1 -0.000012637 0.000011494 0.000023496 9 1 -0.000014425 0.000006903 -0.000031798 10 6 -0.000002554 -0.000209634 -0.000431561 11 6 0.000061534 -0.000075831 -0.000275196 12 1 0.000002551 -0.000002695 0.000037006 13 1 0.000001885 0.000005794 0.000063618 14 1 0.000016060 -0.000003410 -0.000031238 15 8 -0.000271807 0.000433783 0.000864984 16 8 -0.000107436 -0.000232951 -0.000552998 17 16 0.000772284 -0.000004680 0.000201717 18 1 -0.000014303 -0.000053422 -0.000058013 19 1 0.000004927 -0.000007129 -0.000024051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864984 RMS 0.000222284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023541458 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 11.57166 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966264 -1.073930 -0.206825 2 6 0 -1.688194 -1.558975 0.078824 3 6 0 -0.633360 -0.663362 0.310930 4 6 0 -0.873310 0.725016 0.256867 5 6 0 -2.155938 1.202499 -0.034004 6 6 0 -3.201317 0.304212 -0.263980 7 1 0 0.859472 -2.231737 0.445472 8 1 0 -3.782880 -1.771986 -0.387388 9 1 0 -1.512456 -2.632035 0.122729 10 6 0 0.736748 -1.145171 0.603862 11 6 0 0.289180 1.656472 0.456370 12 1 0 -2.340136 2.274939 -0.086793 13 1 0 -4.198417 0.677316 -0.491331 14 1 0 0.673204 1.637379 1.494123 15 8 0 3.203160 -0.321684 0.296023 16 8 0 1.338268 1.299084 -0.450260 17 16 0 1.957245 -0.270976 -0.466685 18 1 0 0.997433 -0.987460 1.671398 19 1 0 0.068558 2.705254 0.172135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396541 0.000000 3 C 2.424681 1.403093 0.000000 4 C 2.798513 2.431533 1.409997 0.000000 5 C 2.422524 2.803079 2.432829 1.399189 0.000000 6 C 1.399212 2.424567 2.803770 2.422390 1.397363 7 H 4.049970 2.660383 2.169435 3.432272 4.595277 8 H 1.089379 2.156488 3.411184 3.887889 3.408721 9 H 2.156352 1.088241 2.164232 3.419984 3.891308 10 C 3.791383 2.515401 1.481603 2.492046 3.779691 11 C 4.300330 3.793633 2.500772 1.502929 2.534791 12 H 3.409013 3.892474 3.421239 2.161468 1.089424 13 H 2.160095 3.409882 3.892386 3.408579 2.157935 14 H 4.846664 4.218525 2.898355 2.180577 3.244740 15 O 6.235425 5.050090 3.851734 4.208886 5.581397 16 O 4.921326 4.196177 2.884081 2.391790 3.520238 17 S 4.995318 3.904581 2.733110 3.086676 4.390515 18 H 4.387037 3.174195 2.148348 2.903989 4.200960 19 H 4.861686 4.612866 3.443766 2.194456 2.692425 6 7 8 9 10 6 C 0.000000 7 H 4.839872 0.000000 8 H 2.159640 4.738824 0.000000 9 H 3.409302 2.427023 2.480873 0.000000 10 C 4.285116 1.104887 4.669317 2.738827 0.000000 11 C 3.811966 3.929824 5.389613 4.663528 2.840998 12 H 2.157960 5.552560 4.306910 4.980697 4.652029 13 H 1.088624 5.909520 2.486475 4.306189 5.373710 14 H 4.458719 4.013032 5.917816 4.988559 2.922189 15 O 6.459310 3.027129 7.167649 5.254025 2.618412 16 O 4.651054 3.674000 5.971732 4.889646 2.728989 17 S 5.194487 2.425226 5.933664 4.238022 1.843882 18 H 4.800376 1.752186 5.263599 3.376765 1.110163 19 H 4.080108 5.007408 5.932312 5.566749 3.931747 11 12 13 14 15 11 C 0.000000 12 H 2.755147 0.000000 13 H 4.689927 2.483799 0.000000 14 H 1.106693 3.462080 5.347564 0.000000 15 O 3.525633 6.133281 7.510078 3.416731 0.000000 16 O 1.431883 3.822965 5.571639 2.082637 2.581017 17 S 2.711000 5.009340 6.228326 3.022474 1.461710 18 H 2.994710 4.987369 5.869049 2.650723 2.683309 19 H 1.108786 2.460493 4.770723 1.803775 4.359293 16 17 18 19 16 O 0.000000 17 S 1.687747 0.000000 18 H 3.137815 2.450712 0.000000 19 H 1.994204 3.582342 4.092277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3867609 0.6968280 0.5727481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704908835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000140 -0.000156 -0.000237 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782301065220E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113253 0.000076271 0.000160722 2 6 -0.000112271 0.000022907 -0.000177414 3 6 -0.000013303 -0.000045680 -0.000260469 4 6 -0.000007354 -0.000037347 -0.000090042 5 6 -0.000018200 0.000012022 0.000247436 6 6 -0.000109961 0.000079217 0.000382622 7 1 -0.000009251 0.000016553 -0.000061736 8 1 -0.000011038 0.000010670 0.000021562 9 1 -0.000013664 0.000007094 -0.000029657 10 6 0.000000223 -0.000196721 -0.000401642 11 6 0.000058109 -0.000069562 -0.000259412 12 1 0.000003226 -0.000003211 0.000034689 13 1 0.000003672 0.000004607 0.000059337 14 1 0.000014761 -0.000002562 -0.000029554 15 8 -0.000280796 0.000407305 0.000791576 16 8 -0.000094023 -0.000219735 -0.000510435 17 16 0.000712336 -0.000004756 0.000202721 18 1 -0.000013831 -0.000050318 -0.000057154 19 1 0.000004619 -0.000006756 -0.000023151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791576 RMS 0.000206336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025658989 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 11.84102 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970196 -1.071777 -0.202204 2 6 0 -1.690761 -1.558677 0.073742 3 6 0 -0.633620 -0.664862 0.303178 4 6 0 -0.872760 0.723759 0.254343 5 6 0 -2.156930 1.203223 -0.026794 6 6 0 -3.204650 0.306754 -0.252674 7 1 0 0.856680 -2.236149 0.422954 8 1 0 -3.788433 -1.768591 -0.380163 9 1 0 -1.515699 -2.632044 0.112701 10 6 0 0.736062 -1.150825 0.591707 11 6 0 0.290965 1.654656 0.448747 12 1 0 -2.340456 2.276000 -0.074926 13 1 0 -4.202991 0.681440 -0.471774 14 1 0 0.678768 1.636779 1.485096 15 8 0 3.199549 -0.312760 0.315158 16 8 0 1.336019 1.294598 -0.461652 17 16 0 1.964102 -0.271026 -0.465388 18 1 0 0.994722 -1.004074 1.661516 19 1 0 0.070034 2.703160 0.163802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396485 0.000000 3 C 2.424990 1.403243 0.000000 4 C 2.798504 2.431308 1.409908 0.000000 5 C 2.422354 2.802769 2.432919 1.399291 0.000000 6 C 1.399237 2.424508 2.804140 2.422534 1.397282 7 H 4.048650 2.659017 2.168936 3.432266 4.594932 8 H 1.089372 2.156461 3.411454 3.887873 3.408570 9 H 2.156191 1.088247 2.164290 3.419774 3.891004 10 C 3.791159 2.514776 1.481701 2.493228 3.780673 11 C 4.300273 3.793860 2.501242 1.502870 2.534191 12 H 3.408869 3.892166 3.421245 2.161481 1.089426 13 H 2.160145 3.409841 3.892748 3.408735 2.157923 14 H 4.847494 4.221081 2.901180 2.180733 3.242679 15 O 6.237750 5.052298 3.849325 4.202591 5.577365 16 O 4.920420 4.193950 2.881653 2.391069 3.521100 17 S 5.005773 3.912381 2.737510 3.091180 4.398713 18 H 4.381621 3.168663 2.147474 2.907410 4.201840 19 H 4.860773 4.612132 3.443563 2.194330 2.691748 6 7 8 9 10 6 C 0.000000 7 H 4.839135 0.000000 8 H 2.159655 4.737160 0.000000 9 H 3.409192 2.425113 2.480682 0.000000 10 C 4.285642 1.104968 4.668749 2.737496 0.000000 11 C 3.811582 3.931801 5.389546 4.663986 2.844164 12 H 2.157859 5.552391 4.306800 4.980394 4.653224 13 H 1.088614 5.908734 2.486545 4.306081 5.374238 14 H 4.457550 4.019872 5.918752 4.992195 2.927826 15 O 6.459102 3.033163 7.171806 5.258672 2.616792 16 O 4.651579 3.671303 5.970743 4.886788 2.729396 17 S 5.205293 2.424303 5.944882 4.244716 1.843795 18 H 4.797616 1.752455 5.256568 3.369173 1.110375 19 H 4.079188 5.008267 5.931292 5.566109 3.934450 11 12 13 14 15 11 C 0.000000 12 H 2.754030 0.000000 13 H 4.689366 2.483777 0.000000 14 H 1.106675 3.458032 5.345427 0.000000 15 O 3.514033 6.127438 7.510346 3.394672 0.000000 16 O 1.431993 3.824811 5.572854 2.083001 2.580654 17 S 2.709848 5.016873 6.240214 3.015989 1.461959 18 H 3.005815 4.989742 5.865842 2.665531 2.674296 19 H 1.108767 2.459658 4.769702 1.803758 4.348856 16 17 18 19 16 O 0.000000 17 S 1.686914 0.000000 18 H 3.147732 2.449649 0.000000 19 H 1.994482 3.581781 4.103873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3915057 0.6959291 0.5721041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0650549531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000134 -0.000156 -0.000245 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783341068172E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099237 0.000070276 0.000148777 2 6 -0.000104093 0.000022472 -0.000163519 3 6 -0.000011031 -0.000041733 -0.000239889 4 6 -0.000006305 -0.000034170 -0.000084261 5 6 -0.000010831 0.000008880 0.000229339 6 6 -0.000095735 0.000071077 0.000354190 7 1 -0.000008617 0.000018849 -0.000057240 8 1 -0.000009510 0.000009853 0.000019903 9 1 -0.000012944 0.000007220 -0.000027384 10 6 0.000002855 -0.000183802 -0.000372468 11 6 0.000054058 -0.000063364 -0.000243059 12 1 0.000003815 -0.000003674 0.000032168 13 1 0.000005355 0.000003455 0.000055055 14 1 0.000013360 -0.000001787 -0.000027722 15 8 -0.000286493 0.000378753 0.000718882 16 8 -0.000080138 -0.000205038 -0.000466837 17 16 0.000654634 -0.000003656 0.000202724 18 1 -0.000013407 -0.000047229 -0.000056516 19 1 0.000004265 -0.000006379 -0.000022143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718882 RMS 0.000190502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028181237 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.11038 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974021 -1.069643 -0.197557 2 6 0 -1.693288 -1.558371 0.068683 3 6 0 -0.633846 -0.666358 0.295423 4 6 0 -0.872131 0.722493 0.251779 5 6 0 -2.157786 1.203910 -0.019575 6 6 0 -3.207823 0.309252 -0.241334 7 1 0 0.853895 -2.240464 0.400110 8 1 0 -3.793863 -1.765217 -0.372915 9 1 0 -1.518943 -2.632030 0.102706 10 6 0 0.735393 -1.156525 0.579446 11 6 0 0.292770 1.652891 0.441014 12 1 0 -2.340609 2.277008 -0.063044 13 1 0 -4.207346 0.685499 -0.452164 14 1 0 0.684247 1.636411 1.475990 15 8 0 3.195526 -0.303776 0.334208 16 8 0 1.333915 1.290098 -0.472939 17 16 0 1.970855 -0.271062 -0.464016 18 1 0 0.992005 -1.020957 1.651441 19 1 0 0.071499 2.701063 0.155181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396429 0.000000 3 C 2.425301 1.403394 0.000000 4 C 2.798499 2.431083 1.409819 0.000000 5 C 2.422181 2.802453 2.433006 1.399394 0.000000 6 C 1.399261 2.424446 2.804510 2.422682 1.397200 7 H 4.047341 2.657675 2.168443 3.432242 4.594570 8 H 1.089364 2.156434 3.411726 3.887861 3.408418 9 H 2.156029 1.088254 2.164348 3.419563 3.890695 10 C 3.790915 2.514131 1.481806 2.494435 3.781662 11 C 4.300220 3.794109 2.501746 1.502812 2.533565 12 H 3.408721 3.891851 3.421248 2.161494 1.089428 13 H 2.160194 3.409798 3.893110 3.408895 2.157911 14 H 4.848342 4.223722 2.904110 2.180884 3.240514 15 O 6.239602 5.054208 3.846695 4.195933 5.572812 16 O 4.919607 4.191789 2.879269 2.390404 3.522066 17 S 5.016028 3.920061 2.741802 3.095494 4.406671 18 H 4.376131 3.163026 2.146606 2.910958 4.202798 19 H 4.859819 4.611370 3.443357 2.194199 2.691044 6 7 8 9 10 6 C 0.000000 7 H 4.838394 0.000000 8 H 2.159671 4.735513 0.000000 9 H 3.409078 2.423249 2.480491 0.000000 10 C 4.286156 1.105047 4.668154 2.736134 0.000000 11 C 3.811183 3.933796 5.389482 4.664473 2.847437 12 H 2.157757 5.552200 4.306687 4.980086 4.654431 13 H 1.088603 5.907943 2.486616 4.305971 5.374750 14 H 4.456318 4.026967 5.919713 4.995953 2.933752 15 O 6.458323 3.039464 7.175472 5.263134 2.615259 16 O 4.652213 3.668447 5.969846 4.883980 2.729782 17 S 5.215847 2.423398 5.955902 4.251357 1.843699 18 H 4.794852 1.752741 5.249426 3.361398 1.110585 19 H 4.078227 5.009075 5.930225 5.565442 3.937225 11 12 13 14 15 11 C 0.000000 12 H 2.752868 0.000000 13 H 4.688780 2.483752 0.000000 14 H 1.106663 3.453802 5.343192 0.000000 15 O 3.502277 6.121033 7.509964 3.372612 0.000000 16 O 1.432101 3.826765 5.574186 2.083345 2.580216 17 S 2.708624 5.024158 6.251825 3.009558 1.462207 18 H 3.017205 4.992229 5.862627 2.680878 2.665512 19 H 1.108750 2.458802 4.768635 1.803741 4.338278 16 17 18 19 16 O 0.000000 17 S 1.686118 0.000000 18 H 3.157668 2.448601 0.000000 19 H 1.994756 3.581130 4.115770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3959655 0.6950848 0.5715088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0613622201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000130 -0.000157 -0.000253 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784297717219E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-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 -0.000086137 0.000064077 0.000137853 2 6 -0.000096455 0.000021966 -0.000149115 3 6 -0.000009046 -0.000037965 -0.000219811 4 6 -0.000005793 -0.000031040 -0.000079093 5 6 -0.000004311 0.000005730 0.000210312 6 6 -0.000082552 0.000063181 0.000325725 7 1 -0.000008002 0.000021303 -0.000052726 8 1 -0.000008039 0.000009041 0.000018441 9 1 -0.000012250 0.000007284 -0.000025011 10 6 0.000005408 -0.000170869 -0.000343745 11 6 0.000049522 -0.000057261 -0.000226121 12 1 0.000004315 -0.000004078 0.000029497 13 1 0.000006924 0.000002343 0.000050779 14 1 0.000011912 -0.000001092 -0.000025775 15 8 -0.000289076 0.000348548 0.000647018 16 8 -0.000066279 -0.000189302 -0.000422955 17 16 0.000598996 -0.000001754 0.000201819 18 1 -0.000013019 -0.000044110 -0.000056073 19 1 0.000003883 -0.000006002 -0.000021020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647018 RMS 0.000174824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031213577 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.37974 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977751 -1.067533 -0.192852 2 6 0 -1.695785 -1.558061 0.063671 3 6 0 -0.634040 -0.667851 0.287653 4 6 0 -0.871424 0.721216 0.249151 5 6 0 -2.158508 1.204554 -0.012376 6 6 0 -3.210842 0.311700 -0.229960 7 1 0 0.851115 -2.244674 0.376886 8 1 0 -3.799187 -1.761872 -0.365577 9 1 0 -1.522197 -2.631993 0.092784 10 6 0 0.734742 -1.162272 0.567053 11 6 0 0.294584 1.651181 0.433174 12 1 0 -2.340593 2.277958 -0.051198 13 1 0 -4.211487 0.689486 -0.432501 14 1 0 0.689606 1.636278 1.466819 15 8 0 3.191096 -0.294762 0.353173 16 8 0 1.331977 1.285608 -0.484094 17 16 0 1.977513 -0.271073 -0.462567 18 1 0 0.989281 -1.038140 1.641142 19 1 0 0.072939 2.698966 0.146271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396373 0.000000 3 C 2.425615 1.403546 0.000000 4 C 2.798500 2.430859 1.409731 0.000000 5 C 2.422006 2.802130 2.433089 1.399499 0.000000 6 C 1.399284 2.424381 2.804880 2.422835 1.397118 7 H 4.046045 2.656359 2.167953 3.432195 4.594185 8 H 1.089357 2.156407 3.412000 3.887854 3.408264 9 H 2.155866 1.088261 2.164405 3.419352 3.890379 10 C 3.790650 2.513464 1.481918 2.495668 3.782657 11 C 4.300174 3.794382 2.502285 1.502756 2.532913 12 H 3.408570 3.891531 3.421248 2.161508 1.089431 13 H 2.160244 3.409752 3.893470 3.409058 2.157898 14 H 4.849187 4.226431 2.907144 2.181025 3.238234 15 O 6.240993 5.055823 3.843847 4.188926 5.567750 16 O 4.918928 4.189731 2.876947 2.389804 3.523148 17 S 5.026105 3.927644 2.745992 3.099617 4.414387 18 H 4.370553 3.157263 2.145744 2.914651 4.203851 19 H 4.858831 4.610584 3.443148 2.194061 2.690315 6 7 8 9 10 6 C 0.000000 7 H 4.837646 0.000000 8 H 2.159686 4.733885 0.000000 9 H 3.408962 2.421434 2.480300 0.000000 10 C 4.286661 1.105124 4.667529 2.734736 0.000000 11 C 3.810770 3.935808 5.389425 4.664991 2.850822 12 H 2.157651 5.551978 4.306572 4.979772 4.655653 13 H 1.088593 5.907144 2.486690 4.305860 5.375248 14 H 4.455005 4.034331 5.920673 4.999819 2.939983 15 O 6.456985 3.046018 7.178654 5.267408 2.613809 16 O 4.652987 3.665434 5.969090 4.881260 2.730150 17 S 5.226162 2.422510 5.966754 4.257973 1.843593 18 H 4.792090 1.753042 5.242150 3.353402 1.110795 19 H 4.077231 5.009823 5.929117 5.564751 3.940077 11 12 13 14 15 11 C 0.000000 12 H 2.751659 0.000000 13 H 4.688169 2.483723 0.000000 14 H 1.106656 3.449382 5.340838 0.000000 15 O 3.490398 6.114082 7.508946 3.350608 0.000000 16 O 1.432204 3.828829 5.575663 2.083667 2.579711 17 S 2.707335 5.031186 6.263170 3.003202 1.462456 18 H 3.028900 4.994855 5.859408 2.696795 2.656965 19 H 1.108735 2.457922 4.767525 1.803727 4.327600 16 17 18 19 16 O 0.000000 17 S 1.685360 0.000000 18 H 3.167629 2.447567 0.000000 19 H 1.995023 3.580394 4.127987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4001361 0.6942920 0.5709582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591447677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785171474260E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.35D-03 Max=7.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073804 0.000057763 0.000127577 2 6 -0.000089203 0.000021413 -0.000134422 3 6 -0.000007299 -0.000034374 -0.000200062 4 6 -0.000005773 -0.000027906 -0.000074215 5 6 0.000001381 0.000002662 0.000190718 6 6 -0.000070350 0.000055555 0.000297257 7 1 -0.000007399 0.000023920 -0.000048141 8 1 -0.000006605 0.000008240 0.000017096 9 1 -0.000011567 0.000007297 -0.000022590 10 6 0.000007848 -0.000157885 -0.000315251 11 6 0.000044672 -0.000051296 -0.000208677 12 1 0.000004722 -0.000004421 0.000026749 13 1 0.000008391 0.000001280 0.000046504 14 1 0.000010452 -0.000000486 -0.000023751 15 8 -0.000288671 0.000317151 0.000576188 16 8 -0.000052882 -0.000172839 -0.000379357 17 16 0.000545264 0.000000501 0.000199967 18 1 -0.000012662 -0.000040942 -0.000055813 19 1 0.000003486 -0.000005633 -0.000019778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576188 RMS 0.000159348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034900693 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.64911 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981393 -1.065453 -0.188061 2 6 0 -1.698257 -1.557748 0.058725 3 6 0 -0.634204 -0.669342 0.279858 4 6 0 -0.870643 0.719928 0.246442 5 6 0 -2.159098 1.205152 -0.005221 6 6 0 -3.213713 0.314095 -0.218555 7 1 0 0.848341 -2.248766 0.353237 8 1 0 -3.804417 -1.758562 -0.358097 9 1 0 -1.525467 -2.631938 0.082973 10 6 0 0.734106 -1.168067 0.554503 11 6 0 0.296398 1.649531 0.425228 12 1 0 -2.340411 2.278847 -0.039430 13 1 0 -4.215419 0.693393 -0.412791 14 1 0 0.694815 1.636382 1.457593 15 8 0 3.186263 -0.285751 0.372051 16 8 0 1.330221 1.281148 -0.495093 17 16 0 1.984080 -0.271048 -0.461042 18 1 0 0.986546 -1.055644 1.630590 19 1 0 0.074344 2.696873 0.137077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396315 0.000000 3 C 2.425932 1.403700 0.000000 4 C 2.798507 2.430636 1.409641 0.000000 5 C 2.421828 2.801800 2.433166 1.399604 0.000000 6 C 1.399306 2.424312 2.805250 2.422993 1.397035 7 H 4.044761 2.655071 2.167465 3.432120 4.593771 8 H 1.089349 2.156381 3.412278 3.887854 3.408108 9 H 2.155703 1.088268 2.164463 3.419140 3.890055 10 C 3.790365 2.512775 1.482036 2.496927 3.783661 11 C 4.300137 3.794682 2.502863 1.502701 2.532236 12 H 3.408416 3.891203 3.421243 2.161521 1.089434 13 H 2.160293 3.409703 3.893830 3.409226 2.157885 14 H 4.850010 4.229195 2.910277 2.181155 3.235831 15 O 6.241925 5.057142 3.840782 4.181585 5.562194 16 O 4.918417 4.187807 2.874705 2.389277 3.524358 17 S 5.036022 3.935144 2.750088 3.103548 4.421862 18 H 4.364874 3.151354 2.144887 2.918506 4.205015 19 H 4.857812 4.609778 3.442938 2.193917 2.689561 6 7 8 9 10 6 C 0.000000 7 H 4.836888 0.000000 8 H 2.159702 4.732278 0.000000 9 H 3.408842 2.419675 2.480109 0.000000 10 C 4.287155 1.105201 4.666875 2.733301 0.000000 11 C 3.810344 3.937834 5.389377 4.665545 2.854322 12 H 2.157543 5.551721 4.306453 4.979451 4.656891 13 H 1.088582 5.906333 2.486765 4.305747 5.375732 14 H 4.453594 4.041973 5.921610 5.003778 2.946532 15 O 6.455100 3.052812 7.181357 5.271485 2.612439 16 O 4.653923 3.662263 5.968511 4.878664 2.730505 17 S 5.236243 2.421636 5.977458 4.264584 1.843477 18 H 4.789332 1.753360 5.234721 3.345150 1.111003 19 H 4.076201 5.010503 5.927975 5.564040 3.943005 11 12 13 14 15 11 C 0.000000 12 H 2.750402 0.000000 13 H 4.687534 2.483691 0.000000 14 H 1.106655 3.444769 5.338348 0.000000 15 O 3.478427 6.106603 7.507303 3.328709 0.000000 16 O 1.432301 3.831002 5.577307 2.083966 2.579148 17 S 2.705987 5.037951 6.274255 2.996941 1.462704 18 H 3.040917 4.997644 5.856192 2.713309 2.648661 19 H 1.108722 2.457019 4.766377 1.803714 4.316862 16 17 18 19 16 O 0.000000 17 S 1.684638 0.000000 18 H 3.177616 2.446546 0.000000 19 H 1.995280 3.579580 4.140541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4040117 0.6935486 0.5704494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581785863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785963010514E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.54D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062135 0.000051411 0.000117642 2 6 -0.000082231 0.000020836 -0.000119683 3 6 -0.000005743 -0.000030933 -0.000180558 4 6 -0.000006211 -0.000024764 -0.000069408 5 6 0.000006264 -0.000000253 0.000170917 6 6 -0.000059051 0.000048252 0.000268828 7 1 -0.000006812 0.000026683 -0.000043456 8 1 -0.000005204 0.000007455 0.000015822 9 1 -0.000010883 0.000007256 -0.000020158 10 6 0.000010188 -0.000144862 -0.000286778 11 6 0.000039648 -0.000045512 -0.000190779 12 1 0.000005038 -0.000004705 0.000023973 13 1 0.000009746 0.000000273 0.000042231 14 1 0.000009012 0.000000032 -0.000021678 15 8 -0.000285371 0.000285015 0.000506588 16 8 -0.000040293 -0.000156005 -0.000336546 17 16 0.000493279 0.000002800 0.000197171 18 1 -0.000012329 -0.000037705 -0.000055707 19 1 0.000003087 -0.000005273 -0.000018420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506588 RMS 0.000144126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039425052 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.91847 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984952 -1.063408 -0.183161 2 6 0 -1.700707 -1.557436 0.053864 3 6 0 -0.634340 -0.670828 0.272034 4 6 0 -0.869790 0.718629 0.243637 5 6 0 -2.159558 1.205703 0.001869 6 6 0 -3.216437 0.316431 -0.207122 7 1 0 0.845571 -2.252725 0.329121 8 1 0 -3.809560 -1.755296 -0.350429 9 1 0 -1.528757 -2.631867 0.073308 10 6 0 0.733487 -1.173906 0.541774 11 6 0 0.298205 1.647943 0.417180 12 1 0 -2.340064 2.279674 -0.027776 13 1 0 -4.219146 0.697216 -0.393040 14 1 0 0.699850 1.636727 1.448322 15 8 0 3.181029 -0.276769 0.390841 16 8 0 1.328659 1.276737 -0.505920 17 16 0 1.990561 -0.270980 -0.459439 18 1 0 0.983803 -1.073493 1.619758 19 1 0 0.075701 2.694785 0.127601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396256 0.000000 3 C 2.426252 1.403856 0.000000 4 C 2.798522 2.430414 1.409551 0.000000 5 C 2.421647 2.801461 2.433237 1.399712 0.000000 6 C 1.399327 2.424238 2.805618 2.423159 1.396952 7 H 4.043491 2.653813 2.166978 3.432013 4.593323 8 H 1.089342 2.156354 3.412558 3.887861 3.407952 9 H 2.155538 1.088276 2.164520 3.418928 3.889724 10 C 3.790057 2.512061 1.482160 2.498214 3.784672 11 C 4.300111 3.795010 2.503478 1.502649 2.531532 12 H 3.408258 3.890868 3.421233 2.161534 1.089438 13 H 2.160343 3.409651 3.894188 3.409399 2.157872 14 H 4.850797 4.232005 2.913507 2.181270 3.233299 15 O 6.242404 5.058162 3.837504 4.173922 5.556158 16 O 4.918099 4.186043 2.872557 2.388828 3.525699 17 S 5.045790 3.942576 2.754095 3.107290 4.429095 18 H 4.359086 3.145285 2.144035 2.922536 4.206306 19 H 4.856767 4.608953 3.442727 2.193767 2.688784 6 7 8 9 10 6 C 0.000000 7 H 4.836117 0.000000 8 H 2.159719 4.730695 0.000000 9 H 3.408719 2.417979 2.479918 0.000000 10 C 4.287639 1.105276 4.666189 2.731823 0.000000 11 C 3.809906 3.939870 5.389340 4.666134 2.857941 12 H 2.157432 5.551422 4.306333 4.979123 4.658145 13 H 1.088571 5.905508 2.486844 4.305632 5.376202 14 H 4.452075 4.049899 5.922508 5.007818 2.953408 15 O 6.452675 3.059832 7.183583 5.275357 2.611149 16 O 4.655036 3.658930 5.968140 4.876219 2.730850 17 S 5.246098 2.420773 5.988028 4.271206 1.843350 18 H 4.786585 1.753693 5.227123 3.336614 1.111211 19 H 4.075142 5.011105 5.926803 5.563313 3.946010 11 12 13 14 15 11 C 0.000000 12 H 2.749096 0.000000 13 H 4.686874 2.483654 0.000000 14 H 1.106661 3.439959 5.335711 0.000000 15 O 3.466394 6.098615 7.505045 3.306960 0.000000 16 O 1.432391 3.833279 5.579133 2.084240 2.578533 17 S 2.704588 5.044450 6.285083 2.990791 1.462951 18 H 3.053269 5.000618 5.852986 2.730442 2.640608 19 H 1.108712 2.456090 4.765192 1.803705 4.306099 16 17 18 19 16 O 0.000000 17 S 1.683954 0.000000 18 H 3.187635 2.445537 0.000000 19 H 1.995524 3.578696 4.153445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075862 0.6928528 0.5699798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582793494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786673227232E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.28D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051051 0.000045096 0.000107791 2 6 -0.000075463 0.000020249 -0.000105114 3 6 -0.000004351 -0.000027644 -0.000161239 4 6 -0.000007055 -0.000021602 -0.000064479 5 6 0.000010362 -0.000002968 0.000151205 6 6 -0.000048615 0.000041321 0.000240523 7 1 -0.000006242 0.000029581 -0.000038641 8 1 -0.000003831 0.000006689 0.000014572 9 1 -0.000010193 0.000007173 -0.000017746 10 6 0.000012439 -0.000131829 -0.000258206 11 6 0.000034557 -0.000039950 -0.000172512 12 1 0.000005262 -0.000004930 0.000021207 13 1 0.000010988 -0.000000674 0.000037973 14 1 0.000007621 0.000000458 -0.000019588 15 8 -0.000279336 0.000252582 0.000438384 16 8 -0.000028769 -0.000139114 -0.000294927 17 16 0.000442995 0.000004875 0.000193488 18 1 -0.000012018 -0.000034381 -0.000055738 19 1 0.000002700 -0.000004929 -0.000016952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442995 RMS 0.000129222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.045062721 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.18783 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988431 -1.061403 -0.178135 2 6 0 -1.703136 -1.557127 0.049104 3 6 0 -0.634449 -0.672308 0.264177 4 6 0 -0.868869 0.717321 0.240728 5 6 0 -2.159891 1.206204 0.008877 6 6 0 -3.219017 0.318705 -0.195665 7 1 0 0.842806 -2.256535 0.304505 8 1 0 -3.814620 -1.752079 -0.342537 9 1 0 -1.532067 -2.631781 0.063819 10 6 0 0.732883 -1.179787 0.528851 11 6 0 0.299997 1.646422 0.409034 12 1 0 -2.339554 2.280435 -0.016270 13 1 0 -4.222667 0.700949 -0.373261 14 1 0 0.704692 1.637314 1.439017 15 8 0 3.175398 -0.267843 0.409540 16 8 0 1.327300 1.272389 -0.516561 17 16 0 1.996957 -0.270860 -0.457759 18 1 0 0.981051 -1.091703 1.608620 19 1 0 0.077003 2.692708 0.117851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396196 0.000000 3 C 2.426575 1.404013 0.000000 4 C 2.798544 2.430193 1.409458 0.000000 5 C 2.421465 2.801114 2.433302 1.399822 0.000000 6 C 1.399348 2.424160 2.805985 2.423330 1.396867 7 H 4.042235 2.652588 2.166491 3.431868 4.592837 8 H 1.089334 2.156328 3.412843 3.887877 3.407793 9 H 2.155372 1.088284 2.164578 3.418715 3.889384 10 C 3.789726 2.511321 1.482290 2.499529 3.785693 11 C 4.300098 3.795368 2.504133 1.502598 2.530803 12 H 3.408097 3.890525 3.421217 2.161548 1.089442 13 H 2.160392 3.409594 3.894544 3.409577 2.157859 14 H 4.851537 4.234849 2.916831 2.181370 3.230634 15 O 6.242427 5.058880 3.834013 4.165950 5.549654 16 O 4.917993 4.184457 2.870515 2.388460 3.527176 17 S 5.055417 3.949947 2.758015 3.110843 4.436085 18 H 4.353183 3.139040 2.143189 2.926755 4.207739 19 H 4.855702 4.608114 3.442515 2.193610 2.687985 6 7 8 9 10 6 C 0.000000 7 H 4.835332 0.000000 8 H 2.159737 4.729139 0.000000 9 H 3.408592 2.416353 2.479727 0.000000 10 C 4.288113 1.105351 4.665471 2.730301 0.000000 11 C 3.809455 3.941909 5.389317 4.666761 2.861679 12 H 2.157318 5.551073 4.306210 4.978787 4.659417 13 H 1.088561 5.904668 2.486925 4.305515 5.376658 14 H 4.450439 4.058109 5.923352 5.011929 2.960617 15 O 6.449718 3.067069 7.185327 5.279011 2.609934 16 O 4.656338 3.655433 5.968001 4.873948 2.731188 17 S 5.255727 2.419921 5.998476 4.277850 1.843212 18 H 4.783854 1.754042 5.219345 3.327764 1.111417 19 H 4.074055 5.011617 5.925607 5.562572 3.949091 11 12 13 14 15 11 C 0.000000 12 H 2.747741 0.000000 13 H 4.686192 2.483613 0.000000 14 H 1.106674 3.434953 5.332916 0.000000 15 O 3.454323 6.090135 7.502180 3.285397 0.000000 16 O 1.432473 3.835657 5.581148 2.084489 2.577877 17 S 2.703142 5.050678 6.295655 2.984767 1.463196 18 H 3.065970 5.003798 5.849797 2.748212 2.632812 19 H 1.108705 2.455138 4.763975 1.803699 4.295346 16 17 18 19 16 O 0.000000 17 S 1.683305 0.000000 18 H 3.197689 2.444539 0.000000 19 H 1.995752 3.577749 4.166708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4108530 0.6922034 0.5695477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0593001609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000119 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787303266151E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040499 0.000038878 0.000097831 2 6 -0.000068873 0.000019664 -0.000090899 3 6 -0.000003090 -0.000024490 -0.000142083 4 6 -0.000008244 -0.000018442 -0.000059294 5 6 0.000013693 -0.000005450 0.000131826 6 6 -0.000039006 0.000034811 0.000212446 7 1 -0.000005689 0.000032598 -0.000033674 8 1 -0.000002487 0.000005949 0.000013312 9 1 -0.000009494 0.000007050 -0.000015391 10 6 0.000014596 -0.000118827 -0.000229450 11 6 0.000029497 -0.000034657 -0.000153969 12 1 0.000005401 -0.000005099 0.000018486 13 1 0.000012112 -0.000001555 0.000033745 14 1 0.000006298 0.000000791 -0.000017507 15 8 -0.000270714 0.000220269 0.000371766 16 8 -0.000018492 -0.000122435 -0.000254816 17 16 0.000394385 0.000006507 0.000188944 18 1 -0.000011727 -0.000030958 -0.000055887 19 1 0.000002332 -0.000004603 -0.000015387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394385 RMS 0.000114704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052205275 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.45719 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991831 -1.059441 -0.172968 2 6 0 -1.705546 -1.556821 0.044460 3 6 0 -0.634531 -0.673781 0.256286 4 6 0 -0.867881 0.716006 0.237707 5 6 0 -2.160100 1.206655 0.015787 6 6 0 -3.221454 0.320913 -0.184192 7 1 0 0.840046 -2.260179 0.279360 8 1 0 -3.819595 -1.748919 -0.334396 9 1 0 -1.535397 -2.631684 0.054533 10 6 0 0.732295 -1.185706 0.515718 11 6 0 0.301768 1.644973 0.400793 12 1 0 -2.338885 2.281132 -0.004936 13 1 0 -4.225985 0.704587 -0.353464 14 1 0 0.709329 1.638144 1.429685 15 8 0 3.169374 -0.258999 0.428146 16 8 0 1.326149 1.268119 -0.527007 17 16 0 2.003270 -0.270685 -0.456001 18 1 0 0.978293 -1.110286 1.597151 19 1 0 0.078242 2.690644 0.107832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396134 0.000000 3 C 2.426902 1.404173 0.000000 4 C 2.798576 2.429973 1.409363 0.000000 5 C 2.421280 2.800758 2.433360 1.399934 0.000000 6 C 1.399368 2.424076 2.806351 2.423510 1.396782 7 H 4.040996 2.651401 2.166003 3.431680 4.592307 8 H 1.089327 2.156302 3.413130 3.887901 3.407634 9 H 2.155204 1.088293 2.164635 3.418502 3.889036 10 C 3.789373 2.510554 1.482426 2.500873 3.786724 11 C 4.300099 3.795757 2.504827 1.502550 2.530049 12 H 3.407933 3.890173 3.421195 2.161562 1.089447 13 H 2.160442 3.409534 3.894898 3.409761 2.157845 14 H 4.852220 4.237720 2.920244 2.181454 3.227834 15 O 6.241995 5.059289 3.830311 4.157684 5.542696 16 O 4.918113 4.183066 2.868587 2.388176 3.528787 17 S 5.064906 3.957262 2.761853 3.114209 4.442833 18 H 4.347159 3.132608 2.142349 2.931175 4.209327 19 H 4.854619 4.607263 3.442301 2.193447 2.687167 6 7 8 9 10 6 C 0.000000 7 H 4.834532 0.000000 8 H 2.159755 4.727614 0.000000 9 H 3.408462 2.414806 2.479537 0.000000 10 C 4.288579 1.105426 4.664720 2.728731 0.000000 11 C 3.808994 3.943945 5.389308 4.667426 2.865537 12 H 2.157201 5.550670 4.306084 4.978443 4.660708 13 H 1.088550 5.903810 2.487008 4.305395 5.377102 14 H 4.448679 4.066603 5.924131 5.016101 2.968163 15 O 6.446234 3.074513 7.186587 5.282433 2.608795 16 O 4.657833 3.651769 5.968107 4.871868 2.731520 17 S 5.265131 2.419077 6.008804 4.284521 1.843062 18 H 4.781149 1.754406 5.211378 3.318578 1.111621 19 H 4.072946 5.012027 5.924392 5.561820 3.952246 11 12 13 14 15 11 C 0.000000 12 H 2.746337 0.000000 13 H 4.685486 2.483568 0.000000 14 H 1.106693 3.429749 5.329959 0.000000 15 O 3.442240 6.081180 7.498716 3.264055 0.000000 16 O 1.432546 3.838129 5.583357 2.084713 2.577186 17 S 2.701657 5.056634 6.305972 2.978880 1.463439 18 H 3.079027 5.007202 5.846637 2.766632 2.625281 19 H 1.108701 2.454164 4.762728 1.803696 4.284634 16 17 18 19 16 O 0.000000 17 S 1.682693 0.000000 18 H 3.207782 2.443551 0.000000 19 H 1.995963 3.576746 4.180338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4138056 0.6915997 0.5691515 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0611280982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787854510468E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-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 -0.000030473 0.000032828 0.000087628 2 6 -0.000062420 0.000019092 -0.000077203 3 6 -0.000001944 -0.000021488 -0.000123105 4 6 -0.000009731 -0.000015284 -0.000053777 5 6 0.000016300 -0.000007675 0.000112997 6 6 -0.000030209 0.000028739 0.000184707 7 1 -0.000005155 0.000035715 -0.000028543 8 1 -0.000001173 0.000005241 0.000012016 9 1 -0.000008783 0.000006896 -0.000013118 10 6 0.000016655 -0.000105914 -0.000200469 11 6 0.000024548 -0.000029669 -0.000135258 12 1 0.000005455 -0.000005215 0.000015844 13 1 0.000013116 -0.000002366 0.000029565 14 1 0.000005057 0.000001030 -0.000015457 15 8 -0.000259674 0.000188461 0.000306915 16 8 -0.000009584 -0.000106196 -0.000216454 17 16 0.000347477 0.000007535 0.000183583 18 1 -0.000011453 -0.000027428 -0.000056138 19 1 0.000001993 -0.000004302 -0.000013735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347477 RMS 0.000100654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.061439341 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.72656 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995149 -1.057528 -0.167651 2 6 0 -1.707934 -1.556522 0.039946 3 6 0 -0.634588 -0.675245 0.248363 4 6 0 -0.866831 0.714685 0.234570 5 6 0 -2.160188 1.207056 0.022589 6 6 0 -3.223747 0.323054 -0.172707 7 1 0 0.837290 -2.263637 0.253666 8 1 0 -3.824484 -1.745823 -0.325986 9 1 0 -1.538742 -2.631578 0.045473 10 6 0 0.731724 -1.191659 0.502366 11 6 0 0.303515 1.643598 0.392463 12 1 0 -2.338063 2.281765 0.006204 13 1 0 -4.229098 0.708126 -0.333663 14 1 0 0.713749 1.639221 1.420333 15 8 0 3.162960 -0.250256 0.446655 16 8 0 1.325209 1.263939 -0.537252 17 16 0 2.009499 -0.270452 -0.454165 18 1 0 0.975532 -1.129251 1.585330 19 1 0 0.079411 2.688595 0.097551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396070 0.000000 3 C 2.427232 1.404336 0.000000 4 C 2.798617 2.429756 1.409266 0.000000 5 C 2.421093 2.800392 2.433410 1.400049 0.000000 6 C 1.399388 2.423987 2.806714 2.423696 1.396696 7 H 4.039776 2.650255 2.165512 3.431442 4.591729 8 H 1.089320 2.156275 3.413422 3.887934 3.407474 9 H 2.155035 1.088302 2.164694 3.418288 3.888679 10 C 3.788996 2.509758 1.482568 2.502246 3.787765 11 C 4.300115 3.796177 2.505560 1.502504 2.529270 12 H 3.407766 3.889813 3.421166 2.161577 1.089453 13 H 2.160492 3.409469 3.895250 3.409951 2.157831 14 H 4.852842 4.240612 2.923744 2.181521 3.224898 15 O 6.241103 5.059383 3.826396 4.149134 5.535295 16 O 4.918466 4.181879 2.866780 2.387976 3.530531 17 S 5.074257 3.964522 2.765610 3.117391 4.449339 18 H 4.341013 3.125982 2.141516 2.935806 4.211084 19 H 4.853523 4.606402 3.442086 2.193279 2.686332 6 7 8 9 10 6 C 0.000000 7 H 4.833713 0.000000 8 H 2.159775 4.726126 0.000000 9 H 3.408327 2.413349 2.479347 0.000000 10 C 4.289036 1.105501 4.663935 2.727110 0.000000 11 C 3.808521 3.945968 5.389315 4.668130 2.869515 12 H 2.157081 5.550206 4.305957 4.978092 4.662021 13 H 1.088539 5.902933 2.487095 4.305274 5.377534 14 H 4.446791 4.075374 5.924839 5.020326 2.976048 15 O 6.442230 3.082157 7.187355 5.285607 2.607730 16 O 4.659524 3.647931 5.968470 4.869993 2.731847 17 S 5.274309 2.418240 6.019012 4.291220 1.842901 18 H 4.778476 1.754786 5.203215 3.309036 1.111823 19 H 4.071816 5.012320 5.923162 5.561059 3.955472 11 12 13 14 15 11 C 0.000000 12 H 2.744884 0.000000 13 H 4.684756 2.483518 0.000000 14 H 1.106719 3.424351 5.326835 0.000000 15 O 3.430167 6.071770 7.494659 3.242962 0.000000 16 O 1.432610 3.840687 5.585759 2.084912 2.576468 17 S 2.700139 5.062317 6.316030 2.973140 1.463680 18 H 3.092447 5.010847 5.843515 2.785711 2.618025 19 H 1.108700 2.453168 4.761455 1.803698 4.273991 16 17 18 19 16 O 0.000000 17 S 1.682115 0.000000 18 H 3.217916 2.442573 0.000000 19 H 1.996155 3.575695 4.194338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4164378 0.6910414 0.5687906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636808388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788328582128E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-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 -0.000020981 0.000027015 0.000077102 2 6 -0.000056097 0.000018541 -0.000064163 3 6 -0.000000898 -0.000018658 -0.000104350 4 6 -0.000011466 -0.000012143 -0.000047896 5 6 0.000018228 -0.000009625 0.000094893 6 6 -0.000022211 0.000023117 0.000157426 7 1 -0.000004641 0.000038909 -0.000023240 8 1 0.000000103 0.000004571 0.000010673 9 1 -0.000008064 0.000006717 -0.000010950 10 6 0.000018609 -0.000093158 -0.000171268 11 6 0.000019775 -0.000025022 -0.000116489 12 1 0.000005431 -0.000005283 0.000013305 13 1 0.000013997 -0.000003105 0.000025450 14 1 0.000003909 0.000001177 -0.000013459 15 8 -0.000246395 0.000157491 0.000244014 16 8 -0.000002108 -0.000090592 -0.000180019 17 16 0.000302323 0.000007865 0.000177453 18 1 -0.000011199 -0.000023789 -0.000056473 19 1 0.000001686 -0.000004029 -0.000012009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302323 RMS 0.000087169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073676540 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.99592 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998382 -1.055666 -0.162177 2 6 0 -1.710298 -1.556229 0.035572 3 6 0 -0.634618 -0.676695 0.240411 4 6 0 -0.865721 0.713361 0.231318 5 6 0 -2.160156 1.207408 0.029273 6 6 0 -3.225898 0.325124 -0.161218 7 1 0 0.834539 -2.266888 0.227406 8 1 0 -3.829280 -1.742796 -0.317295 9 1 0 -1.542097 -2.631464 0.036661 10 6 0 0.731168 -1.197638 0.488785 11 6 0 0.305233 1.642301 0.384048 12 1 0 -2.337091 2.282335 0.017135 13 1 0 -4.232005 0.711564 -0.313875 14 1 0 0.717949 1.640544 1.410967 15 8 0 3.156160 -0.241636 0.465064 16 8 0 1.324481 1.259856 -0.547292 17 16 0 2.015645 -0.270158 -0.452250 18 1 0 0.972773 -1.148603 1.573136 19 1 0 0.080506 2.686566 0.087015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396005 0.000000 3 C 2.427566 1.404501 0.000000 4 C 2.798667 2.429540 1.409166 0.000000 5 C 2.420904 2.800017 2.433452 1.400167 0.000000 6 C 1.399408 2.423892 2.807076 2.423891 1.396609 7 H 4.038579 2.649156 2.165018 3.431149 4.591098 8 H 1.089312 2.156249 3.413718 3.887977 3.407314 9 H 2.154864 1.088312 2.164752 3.418074 3.888314 10 C 3.788596 2.508933 1.482715 2.503650 3.788819 11 C 4.300147 3.796629 2.506331 1.502461 2.528466 12 H 3.407596 3.889445 3.421129 2.161593 1.089460 13 H 2.160542 3.409400 3.895599 3.410148 2.157816 14 H 4.853396 4.243519 2.927327 2.181571 3.221828 15 O 6.239749 5.059153 3.822270 4.140312 5.527464 16 O 4.919055 4.180903 2.865097 2.387860 3.532404 17 S 5.083467 3.971725 2.769286 3.120392 4.455601 18 H 4.334746 3.119155 2.140692 2.940654 4.213021 19 H 4.852417 4.605533 3.441869 2.193105 2.685482 6 7 8 9 10 6 C 0.000000 7 H 4.832876 0.000000 8 H 2.159797 4.724678 0.000000 9 H 3.408188 2.411991 2.479157 0.000000 10 C 4.289484 1.105577 4.663117 2.725438 0.000000 11 C 3.808038 3.947969 5.389338 4.668873 2.873611 12 H 2.156957 5.549674 4.305828 4.977732 4.663355 13 H 1.088528 5.902036 2.487184 4.305150 5.377956 14 H 4.444775 4.084414 5.925469 5.024598 2.984270 15 O 6.437709 3.089992 7.187624 5.288519 2.606739 16 O 4.661408 3.643916 5.969093 4.868331 2.732170 17 S 5.283259 2.417410 6.029098 4.297945 1.842728 18 H 4.775844 1.755180 5.194854 3.299122 1.112022 19 H 4.070668 5.012482 5.921921 5.560290 3.958765 11 12 13 14 15 11 C 0.000000 12 H 2.743382 0.000000 13 H 4.684005 2.483463 0.000000 14 H 1.106752 3.418762 5.323545 0.000000 15 O 3.418123 6.061920 7.490015 3.222143 0.000000 16 O 1.432664 3.843326 5.588350 2.085086 2.575730 17 S 2.698593 5.067727 6.325825 2.967554 1.463917 18 H 3.106233 5.014746 5.840441 2.805455 2.611052 19 H 1.108702 2.452155 4.760158 1.803703 4.263441 16 17 18 19 16 O 0.000000 17 S 1.681572 0.000000 18 H 3.228094 2.441606 0.000000 19 H 1.996327 3.574603 4.208708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187443 0.6905282 0.5684642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0669023093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788727335691E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.80D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012033 0.000021482 0.000066232 2 6 -0.000049919 0.000018019 -0.000051900 3 6 0.000000056 -0.000016009 -0.000085863 4 6 -0.000013400 -0.000009042 -0.000041645 5 6 0.000019520 -0.000011298 0.000077639 6 6 -0.000015011 0.000017960 0.000130712 7 1 -0.000004145 0.000042159 -0.000017764 8 1 0.000001336 0.000003943 0.000009262 9 1 -0.000007338 0.000006516 -0.000008911 10 6 0.000020472 -0.000080621 -0.000141912 11 6 0.000015236 -0.000020753 -0.000097783 12 1 0.000005339 -0.000005308 0.000010881 13 1 0.000014755 -0.000003771 0.000021446 14 1 0.000002855 0.000001229 -0.000011526 15 8 -0.000231034 0.000127652 0.000183270 16 8 0.000003939 -0.000075810 -0.000145628 17 16 0.000258923 0.000007475 0.000170590 18 1 -0.000010968 -0.000020038 -0.000056879 19 1 0.000001418 -0.000003786 -0.000010223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258923 RMS 0.000074373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.090415154 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 14.26528 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001343 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26528 2 -0.07511 -13.99592 3 -0.07506 -13.72656 4 -0.07500 -13.45719 5 -0.07494 -13.18783 6 -0.07487 -12.91847 7 -0.07479 -12.64911 8 -0.07470 -12.37974 9 -0.07461 -12.11038 10 -0.07450 -11.84102 11 -0.07439 -11.57166 12 -0.07427 -11.30229 13 -0.07414 -11.03293 14 -0.07400 -10.76358 15 -0.07386 -10.49422 16 -0.07370 -10.22487 17 -0.07354 -9.95553 18 -0.07337 -9.68619 19 -0.07318 -9.41687 20 -0.07299 -9.14755 21 -0.07279 -8.87824 22 -0.07257 -8.60893 23 -0.07235 -8.33964 24 -0.07210 -8.07037 25 -0.07184 -7.80111 26 -0.07156 -7.53188 27 -0.07126 -7.26270 28 -0.07093 -6.99360 29 -0.07057 -6.72459 30 -0.07016 -6.45566 31 -0.06968 -6.18676 32 -0.06913 -5.91781 33 -0.06847 -5.64881 34 -0.06769 -5.37981 35 -0.06677 -5.11089 36 -0.06566 -4.84224 37 -0.06430 -4.57390 38 -0.06258 -4.30559 39 -0.06036 -4.03732 40 -0.05748 -3.76917 41 -0.05375 -3.50062 42 -0.04908 -3.23162 43 -0.04358 -2.96240 44 -0.03746 -2.69310 45 -0.03102 -2.42377 46 -0.02457 -2.15443 47 -0.01844 -1.88509 48 -0.01295 -1.61575 49 -0.00836 -1.34641 50 -0.00484 -1.07709 51 -0.00241 -0.80778 52 -0.00093 -0.53850 53 -0.00020 -0.26927 54 0.00000 0.00000 55 -0.00014 0.26927 56 -0.00050 0.53854 57 -0.00097 0.80784 58 -0.00151 1.07716 59 -0.00206 1.34648 60 -0.00261 1.61581 61 -0.00314 1.88514 62 -0.00364 2.15447 63 -0.00411 2.42380 64 -0.00454 2.69314 65 -0.00494 2.96248 66 -0.00530 3.23183 67 -0.00564 3.50117 68 -0.00595 3.77052 69 -0.00623 4.03988 70 -0.00649 4.30923 71 -0.00673 4.57859 72 -0.00695 4.84795 73 -0.00715 5.11730 74 -0.00734 5.38666 75 -0.00752 5.65602 76 -0.00768 5.92539 77 -0.00783 6.19475 78 -0.00798 6.46411 79 -0.00811 6.73348 80 -0.00823 7.00284 81 -0.00835 7.27220 82 -0.00845 7.54156 83 -0.00855 7.81092 84 -0.00865 8.08027 85 -0.00874 8.34963 86 -0.00882 8.61897 87 -0.00890 8.88832 88 -0.00897 9.15766 89 -0.00904 9.42700 90 -0.00910 9.69634 91 -0.00916 9.96568 92 -0.00922 10.23502 93 -0.00928 10.50436 94 -0.00933 10.77370 95 -0.00938 11.04305 96 -0.00943 11.31239 97 -0.00948 11.58174 98 -0.00952 11.85107 99 -0.00956 12.12041 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998382 -1.055666 -0.162177 2 6 0 -1.710298 -1.556229 0.035572 3 6 0 -0.634618 -0.676695 0.240411 4 6 0 -0.865721 0.713361 0.231318 5 6 0 -2.160156 1.207408 0.029273 6 6 0 -3.225898 0.325124 -0.161218 7 1 0 0.834539 -2.266888 0.227406 8 1 0 -3.829280 -1.742796 -0.317295 9 1 0 -1.542097 -2.631464 0.036661 10 6 0 0.731168 -1.197638 0.488785 11 6 0 0.305233 1.642301 0.384048 12 1 0 -2.337091 2.282335 0.017135 13 1 0 -4.232005 0.711564 -0.313875 14 1 0 0.717949 1.640544 1.410967 15 8 0 3.156160 -0.241636 0.465064 16 8 0 1.324481 1.259856 -0.547292 17 16 0 2.015645 -0.270158 -0.452250 18 1 0 0.972773 -1.148603 1.573136 19 1 0 0.080506 2.686566 0.087015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396005 0.000000 3 C 2.427566 1.404501 0.000000 4 C 2.798667 2.429540 1.409166 0.000000 5 C 2.420904 2.800017 2.433452 1.400167 0.000000 6 C 1.399408 2.423892 2.807076 2.423891 1.396609 7 H 4.038579 2.649156 2.165018 3.431149 4.591098 8 H 1.089312 2.156249 3.413718 3.887977 3.407314 9 H 2.154864 1.088312 2.164752 3.418074 3.888314 10 C 3.788596 2.508933 1.482715 2.503650 3.788819 11 C 4.300147 3.796629 2.506331 1.502461 2.528466 12 H 3.407596 3.889445 3.421129 2.161593 1.089460 13 H 2.160542 3.409400 3.895599 3.410148 2.157816 14 H 4.853396 4.243519 2.927327 2.181571 3.221828 15 O 6.239749 5.059153 3.822270 4.140312 5.527464 16 O 4.919055 4.180903 2.865097 2.387860 3.532404 17 S 5.083467 3.971725 2.769286 3.120392 4.455601 18 H 4.334746 3.119155 2.140692 2.940654 4.213021 19 H 4.852417 4.605533 3.441869 2.193105 2.685482 6 7 8 9 10 6 C 0.000000 7 H 4.832876 0.000000 8 H 2.159797 4.724678 0.000000 9 H 3.408188 2.411991 2.479157 0.000000 10 C 4.289484 1.105577 4.663117 2.725438 0.000000 11 C 3.808038 3.947969 5.389338 4.668873 2.873611 12 H 2.156957 5.549674 4.305828 4.977732 4.663355 13 H 1.088528 5.902036 2.487184 4.305150 5.377956 14 H 4.444775 4.084414 5.925469 5.024598 2.984270 15 O 6.437709 3.089992 7.187624 5.288519 2.606739 16 O 4.661408 3.643916 5.969093 4.868331 2.732170 17 S 5.283259 2.417410 6.029098 4.297945 1.842728 18 H 4.775844 1.755180 5.194854 3.299122 1.112022 19 H 4.070668 5.012482 5.921921 5.560290 3.958765 11 12 13 14 15 11 C 0.000000 12 H 2.743382 0.000000 13 H 4.684005 2.483463 0.000000 14 H 1.106752 3.418762 5.323545 0.000000 15 O 3.418123 6.061920 7.490015 3.222143 0.000000 16 O 1.432664 3.843326 5.588350 2.085086 2.575730 17 S 2.698593 5.067727 6.325825 2.967554 1.463917 18 H 3.106233 5.014746 5.840441 2.805455 2.611052 19 H 1.108702 2.452155 4.760158 1.803703 4.263441 16 17 18 19 16 O 0.000000 17 S 1.681572 0.000000 18 H 3.228094 2.441606 0.000000 19 H 1.996327 3.574603 4.208708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4187443 0.6905282 0.5684642 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15977 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80671 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58660 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51853 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46802 -0.45626 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32606 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01036 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16408 0.16873 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19027 0.19522 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21502 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110842 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206682 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.906997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102330 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123447 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167080 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810694 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853987 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846070 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018047 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850886 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863588 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.699645 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562122 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779401 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792083 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845717 Mulliken charges: 1 1 C -0.110842 2 C -0.206682 3 C 0.093003 4 C -0.102330 5 C -0.123447 6 C -0.167080 7 H 0.189306 8 H 0.146013 9 H 0.153930 10 C -0.611404 11 C -0.018047 12 H 0.149114 13 H 0.151021 14 H 0.136412 15 O -0.699645 16 O -0.562122 17 S 1.220599 18 H 0.207917 19 H 0.154283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035172 2 C -0.052752 3 C 0.093003 4 C -0.102330 5 C 0.025666 6 C -0.016059 10 C -0.214181 11 C 0.272649 15 O -0.699645 16 O -0.562122 17 S 1.220599 APT charges: 1 1 C -0.110842 2 C -0.206682 3 C 0.093003 4 C -0.102330 5 C -0.123447 6 C -0.167080 7 H 0.189306 8 H 0.146013 9 H 0.153930 10 C -0.611404 11 C -0.018047 12 H 0.149114 13 H 0.151021 14 H 0.136412 15 O -0.699645 16 O -0.562122 17 S 1.220599 18 H 0.207917 19 H 0.154283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035172 2 C -0.052752 3 C 0.093003 4 C -0.102330 5 C 0.025666 6 C -0.016059 10 C -0.214181 11 C 0.272649 15 O -0.699645 16 O -0.562122 17 S 1.220599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0444 Y= -0.9989 Z= -0.6152 Tot= 4.2111 N-N= 3.410669023093D+02 E-N=-6.103381305879D+02 KE=-3.436847567069D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.390 -5.617 95.099 11.351 -2.413 30.590 This type of calculation cannot be archived. HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 2 hours 57 minutes 49.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:15:42 2017.