Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6376. 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 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(4,11)) pm6 geom=connectivity integ ral=grid=ultrafine, ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=4,102=11/1,23; 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=100,44=3,71=1,101=4,102=11/23(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=100,44=3,71=1,101=4,102=11/23(-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 -3.01055 0.27168 -0.59288 C -2.13036 1.19742 -0.14335 C -0.88535 0.81544 0.51381 C -0.58463 -0.60645 0.64632 C -1.56564 -1.55528 0.12462 C -2.71877 -1.13951 -0.45111 H -0.06644 2.80513 0.56458 H -3.94753 0.55311 -1.06817 H -2.32773 2.26494 -0.24797 C 0.04296 1.76564 0.85108 C 0.63162 -1.04446 1.10555 H -1.33708 -2.61444 0.23607 H -3.45789 -1.84883 -0.82396 H 0.88962 -2.09567 1.12533 S 1.98394 -0.16858 -0.60379 O 3.255 -0.65117 -0.1675 O 1.45923 1.18647 -0.55398 H 0.86731 1.59262 1.53327 H 1.2472 -0.46897 1.78911 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 = 100 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 -3.010548 0.271682 -0.592883 2 6 0 -2.130361 1.197417 -0.143354 3 6 0 -0.885348 0.815441 0.513810 4 6 0 -0.584631 -0.606454 0.646317 5 6 0 -1.565641 -1.555277 0.124615 6 6 0 -2.718766 -1.139509 -0.451108 7 1 0 -0.066444 2.805125 0.564575 8 1 0 -3.947525 0.553107 -1.068171 9 1 0 -2.327732 2.264935 -0.247970 10 6 0 0.042964 1.765642 0.851078 11 6 0 0.631621 -1.044455 1.105547 12 1 0 -1.337083 -2.614435 0.236068 13 1 0 -3.457888 -1.848830 -0.823957 14 1 0 0.889615 -2.095673 1.125332 15 16 0 1.983935 -0.168579 -0.603787 16 8 0 3.254995 -0.651166 -0.167497 17 8 0 1.459234 1.186474 -0.553978 18 1 0 0.867311 1.592617 1.533270 19 1 0 1.247204 -0.468967 1.789114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457014 1.458707 0.000000 4 C 2.862134 2.503360 1.459375 0.000000 5 C 2.437281 2.822772 2.496913 1.461102 0.000000 6 C 1.447998 2.429435 2.848564 2.458256 1.354259 7 H 4.052874 2.710284 2.152214 3.451677 4.631875 8 H 1.087669 2.138342 3.456647 3.948811 3.397263 9 H 2.135008 1.090639 2.182158 3.476065 3.913262 10 C 3.693356 2.456647 1.370545 2.462243 3.760833 11 C 4.228744 3.770184 2.471955 1.371862 2.459904 12 H 3.437632 3.911965 3.470627 2.183226 1.089255 13 H 2.179468 3.391927 3.937756 3.458440 2.136951 14 H 4.875234 4.644810 3.463963 2.149565 2.705872 15 S 5.013862 4.359515 3.232662 2.889987 3.879818 16 O 6.347411 5.693848 4.444947 3.925178 4.913377 17 O 4.562599 3.613021 2.602864 2.971983 4.138545 18 H 4.615537 3.457353 2.171432 2.780420 4.220521 19 H 4.934665 4.233109 2.797120 2.163448 3.444230 6 7 8 9 10 6 C 0.000000 7 H 4.860716 0.000000 8 H 2.180726 4.774959 0.000000 9 H 3.432843 2.462815 2.495359 0.000000 10 C 4.214587 1.083780 4.591052 2.660338 0.000000 11 C 3.695579 3.949584 5.314681 4.641319 2.882346 12 H 2.134635 5.576206 4.306828 5.002392 4.633340 13 H 1.090162 5.923615 2.463470 4.304890 5.303406 14 H 4.052138 5.024571 5.935100 5.590365 3.962548 15 S 4.804312 3.796319 5.993221 4.963776 3.102452 16 O 6.000395 4.849107 7.357838 6.298965 4.146758 17 O 4.782935 2.489756 5.467960 3.949409 2.077363 18 H 4.925669 1.811200 5.570523 3.719291 1.083915 19 H 4.604035 3.734280 6.016138 4.940050 2.706212 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592830 2.491509 0.000000 14 H 1.082595 2.453179 4.770895 0.000000 15 S 2.348986 4.209124 5.699575 2.810886 0.000000 16 O 2.942347 5.010436 6.850411 3.058272 1.427877 17 O 2.901036 4.784399 5.784812 3.730554 1.453947 18 H 2.681911 4.923553 6.008945 3.710848 2.985912 19 H 1.085077 3.700476 5.556082 1.792944 2.521702 16 17 18 19 16 O 0.000000 17 O 2.598277 0.000000 18 H 3.691640 2.207245 0.000000 19 H 2.809403 2.876721 2.111848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114075 0.6908598 0.5919457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3170907737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778454044E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56142 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34387 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069762 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795467 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259807 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055091 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089099 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543489 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801839 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633197 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638812 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821414 Mulliken charges: 1 1 C -0.221153 2 C -0.069762 3 C -0.142586 4 C 0.204533 5 C -0.259807 6 C -0.055091 7 H 0.147765 8 H 0.154487 9 H 0.143320 10 C -0.089099 11 C -0.543489 12 H 0.160588 13 H 0.141272 14 H 0.176693 15 S 1.198161 16 O -0.633197 17 O -0.638812 18 H 0.147590 19 H 0.178586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066665 2 C 0.073558 3 C -0.142586 4 C 0.204533 5 C -0.099219 6 C 0.086181 10 C 0.206257 11 C -0.188210 15 S 1.198161 16 O -0.633197 17 O -0.638812 APT charges: 1 1 C -0.221153 2 C -0.069762 3 C -0.142586 4 C 0.204533 5 C -0.259807 6 C -0.055091 7 H 0.147765 8 H 0.154487 9 H 0.143320 10 C -0.089099 11 C -0.543489 12 H 0.160588 13 H 0.141272 14 H 0.176693 15 S 1.198161 16 O -0.633197 17 O -0.638812 18 H 0.147590 19 H 0.178586 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066665 2 C 0.073558 3 C -0.142586 4 C 0.204533 5 C -0.099219 6 C 0.086181 10 C 0.206257 11 C -0.188210 15 S 1.198161 16 O -0.633197 17 O -0.638812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5585 Z= -0.3802 Tot= 2.9004 N-N= 3.373170907737D+02 E-N=-6.031509691373D+02 KE=-3.430473078699D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.274 -14.941 106.598 18.805 -1.834 37.929 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001122 -0.000004219 -0.000000861 2 6 0.000004119 0.000001755 0.000003616 3 6 -0.000012042 -0.000012524 -0.000000778 4 6 -0.000004873 0.000003670 -0.000003975 5 6 0.000003126 0.000000349 0.000002026 6 6 -0.000002655 0.000002603 -0.000001139 7 1 -0.000003277 0.000002388 0.000003730 8 1 0.000000023 0.000000018 -0.000000064 9 1 -0.000000089 -0.000000250 0.000000104 10 6 0.000023708 0.000001041 -0.000017996 11 6 0.000008104 0.000004490 -0.000001849 12 1 -0.000000016 0.000000033 -0.000000217 13 1 0.000000209 0.000000216 -0.000000013 14 1 0.000000503 0.000001131 -0.000001106 15 16 -0.000002441 -0.000015907 0.000005769 16 8 -0.000000636 -0.000000212 0.000000803 17 8 -0.000010586 0.000016469 0.000008831 18 1 -0.000001691 -0.000000195 0.000004275 19 1 -0.000000362 -0.000000856 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023708 RMS 0.000006248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 4 11 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057735 0.272261 -0.573646 2 6 0 -2.175100 1.198102 -0.124457 3 6 0 -0.931617 0.813369 0.528735 4 6 0 -0.632350 -0.604060 0.661472 5 6 0 -1.612252 -1.553231 0.144106 6 6 0 -2.766659 -1.137171 -0.432172 7 1 0 -0.093374 2.798944 0.557695 8 1 0 -3.994818 0.555533 -1.047464 9 1 0 -2.372594 2.265568 -0.228710 10 6 0 0.011797 1.761229 0.853765 11 6 0 0.594663 -1.039312 1.109552 12 1 0 -1.384381 -2.612417 0.255821 13 1 0 -3.505254 -1.847483 -0.804339 14 1 0 0.849644 -2.091454 1.129890 15 16 0 1.930266 -0.169364 -0.579488 16 8 0 3.206420 -0.647245 -0.148224 17 8 0 1.399261 1.190525 -0.523162 18 1 0 0.818525 1.591655 1.558861 19 1 0 1.197609 -0.470874 1.810902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355728 0.000000 3 C 2.455284 1.456341 0.000000 4 C 2.859361 2.499110 1.454746 0.000000 5 C 2.436598 2.821128 2.492388 1.459041 0.000000 6 C 1.446111 2.428607 2.845229 2.456734 1.355677 7 H 4.056045 2.713229 2.155458 3.446985 4.628119 8 H 1.087598 2.139207 3.454574 3.946049 3.397550 9 H 2.135808 1.090576 2.181518 3.472123 3.911565 10 C 3.698183 2.461006 1.376268 2.458962 3.758564 11 C 4.230058 3.768340 2.469678 1.376874 2.463062 12 H 3.436494 3.910231 3.466336 2.182568 1.089164 13 H 2.178716 3.392217 3.934568 3.456628 2.137659 14 H 4.874094 4.641513 3.460097 2.151293 2.705991 15 S 5.007517 4.350983 3.222468 2.880268 3.871449 16 O 6.345559 5.689168 4.440160 3.923471 4.911809 17 O 4.550887 3.596538 2.584904 2.958266 4.128276 18 H 4.616685 3.456911 2.174830 2.780559 4.219066 19 H 4.934194 4.231579 2.797649 2.165105 3.441660 6 7 8 9 10 6 C 0.000000 7 H 4.859969 0.000000 8 H 2.179955 4.778148 0.000000 9 H 3.431518 2.469366 2.495233 0.000000 10 C 4.215943 1.084237 4.595796 2.666727 0.000000 11 C 3.699321 3.938293 5.315974 4.638728 2.871966 12 H 2.135504 5.571415 4.306836 5.000607 4.629863 13 H 1.090217 5.923289 2.464400 4.304818 5.304881 14 H 4.053189 5.013251 5.934325 5.586793 3.952392 15 S 4.797860 3.768177 5.987579 4.956465 3.076024 16 O 5.999861 4.823192 7.356163 6.294153 4.124360 17 O 4.772980 2.446063 5.456574 3.933105 2.036342 18 H 4.925875 1.814232 5.570883 3.719248 1.084769 19 H 4.603342 3.732141 6.015402 4.939077 2.702692 11 12 13 14 15 11 C 0.000000 12 H 2.668358 0.000000 13 H 4.596241 2.491418 0.000000 14 H 1.082789 2.454846 4.771362 0.000000 15 S 2.322392 4.201564 5.693112 2.790009 0.000000 16 O 2.925233 5.010051 6.849644 3.045276 1.429310 17 O 2.878421 4.776803 5.776056 3.715649 1.460971 18 H 2.678429 4.921882 6.008947 3.708136 2.984911 19 H 1.085614 3.697453 5.554409 1.791964 2.518266 16 17 18 19 16 O 0.000000 17 O 2.604573 0.000000 18 H 3.691728 2.198404 0.000000 19 H 2.811513 2.872067 2.112168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254092 0.6935015 0.5933546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6703801595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.089557 0.001997 0.034227 Rot= 1.000000 0.000041 -0.000020 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392621320901E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016417 -0.000257593 0.000087102 2 6 0.000485915 -0.000000460 0.000215675 3 6 -0.000250193 -0.000764816 -0.000502032 4 6 -0.000451824 0.000345033 -0.000532344 5 6 0.000270185 0.000151208 0.000262368 6 6 -0.000162853 0.000284027 0.000021529 7 1 0.000150677 -0.000072490 -0.000170530 8 1 0.000005894 0.000011898 0.000018282 9 1 0.000025640 -0.000005935 0.000006103 10 6 0.002634043 -0.000547002 -0.001935028 11 6 0.001710851 0.000538303 -0.001640183 12 1 0.000003908 0.000008984 0.000009855 13 1 0.000005450 0.000003522 0.000008767 14 1 0.000047183 0.000020926 -0.000087817 15 16 -0.001719525 -0.001091649 0.001864905 16 8 -0.000129120 0.000378136 0.000184373 17 8 -0.002303409 0.001057931 0.002089307 18 1 -0.000188760 0.000057438 0.000057606 19 1 -0.000117645 -0.000117459 0.000042062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634043 RMS 0.000814073 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 = 0.000003648 at pt 43 Maximum DWI gradient std dev = 0.070487626 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.26924 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057602 0.271265 -0.572848 2 6 0 -2.172443 1.197618 -0.123276 3 6 0 -0.931313 0.809592 0.525536 4 6 0 -0.633490 -0.602350 0.658308 5 6 0 -1.611192 -1.552104 0.145555 6 6 0 -2.767246 -1.135747 -0.431778 7 1 0 -0.075471 2.792128 0.535996 8 1 0 -3.994395 0.556755 -1.045745 9 1 0 -2.370283 2.264928 -0.227601 10 6 0 0.029243 1.755570 0.838080 11 6 0 0.605569 -1.034752 1.096044 12 1 0 -1.383922 -2.611334 0.256983 13 1 0 -3.504759 -1.847444 -0.803608 14 1 0 0.855472 -2.088284 1.119157 15 16 0 1.924843 -0.171667 -0.573980 16 8 0 3.205832 -0.645195 -0.147145 17 8 0 1.386375 1.195063 -0.510727 18 1 0 0.814894 1.590997 1.568702 19 1 0 1.193215 -0.474828 1.817405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357848 0.000000 3 C 2.453029 1.453246 0.000000 4 C 2.855743 2.493819 1.449105 0.000000 5 C 2.435751 2.819263 2.486811 1.456313 0.000000 6 C 1.443569 2.427664 2.841028 2.454733 1.357619 7 H 4.059236 2.715584 2.159404 3.442213 4.624202 8 H 1.087528 2.140365 3.451858 3.942462 3.397961 9 H 2.136888 1.090493 2.180792 3.467357 3.909629 10 C 3.704388 2.466360 1.383916 2.455874 3.756504 11 C 4.231986 3.766639 2.467608 1.383420 2.466802 12 H 3.434997 3.908257 3.461172 2.181795 1.089053 13 H 2.177643 3.392686 3.930533 3.454221 2.138629 14 H 4.872628 4.637786 3.455817 2.153460 2.705516 15 S 5.002094 4.343480 3.213943 2.872122 3.863532 16 O 6.344425 5.685276 4.436763 3.923134 4.910384 17 O 4.539405 3.579848 2.567899 2.945707 4.118621 18 H 4.617809 3.455679 2.178997 2.781619 4.217858 19 H 4.933500 4.229772 2.798621 2.167169 3.438067 6 7 8 9 10 6 C 0.000000 7 H 4.859058 0.000000 8 H 2.178856 4.780875 0.000000 9 H 3.429847 2.475315 2.494986 0.000000 10 C 4.218127 1.084746 4.601696 2.674480 0.000000 11 C 3.704095 3.927147 5.317878 4.636337 2.860873 12 H 2.136664 5.566624 4.306792 4.998566 4.626506 13 H 1.090274 5.922853 2.465471 4.304697 5.307166 14 H 4.054233 5.002515 5.933316 5.582984 3.941684 15 S 4.792219 3.743979 5.982519 4.950260 3.049829 16 O 5.999942 4.800918 7.354959 6.290337 4.101836 17 O 4.763557 2.404836 5.444848 3.916280 1.993804 18 H 4.926335 1.817126 5.570839 3.718365 1.085422 19 H 4.602270 3.731565 6.014407 4.938303 2.699738 11 12 13 14 15 11 C 0.000000 12 H 2.673520 0.000000 13 H 4.600429 2.491251 0.000000 14 H 1.083012 2.455975 4.771440 0.000000 15 S 2.296602 4.194091 5.686962 2.771947 0.000000 16 O 2.908374 5.009477 6.848969 3.034834 1.430856 17 O 2.857175 4.769967 5.767653 3.703883 1.470340 18 H 2.676151 4.920873 6.009171 3.706865 2.988320 19 H 1.085912 3.693402 5.552004 1.790213 2.519109 16 17 18 19 16 O 0.000000 17 O 2.613267 0.000000 18 H 3.696115 2.192573 0.000000 19 H 2.817642 2.871593 2.114856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385658 0.6958880 0.5946071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9869339164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000204 -0.000077 -0.000119 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464999414561E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019943 -0.000516600 0.000223382 2 6 0.001007232 -0.000077418 0.000502363 3 6 -0.000321345 -0.001534284 -0.001148723 4 6 -0.000806610 0.000664923 -0.001176480 5 6 0.000515822 0.000379503 0.000576674 6 6 -0.000319393 0.000588244 0.000060868 7 1 0.000427217 -0.000160790 -0.000504654 8 1 0.000012206 0.000031025 0.000040213 9 1 0.000060170 -0.000016245 0.000024541 10 6 0.006180164 -0.001631326 -0.004932286 11 6 0.003904592 0.001438498 -0.004129269 12 1 0.000011968 0.000025633 0.000026114 13 1 0.000016246 0.000003542 0.000015930 14 1 0.000135030 0.000072941 -0.000246624 15 16 -0.004331524 -0.002413871 0.004576370 16 8 -0.000242473 0.000822953 0.000460777 17 8 -0.005711312 0.002458760 0.005307016 18 1 -0.000298201 0.000064506 0.000184936 19 1 -0.000219845 -0.000199994 0.000138853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180164 RMS 0.001976565 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 = 0.000005295 at pt 68 Maximum DWI gradient std dev = 0.038303522 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.53841 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057596 0.269949 -0.572145 2 6 0 -2.169790 1.197181 -0.121837 3 6 0 -0.931647 0.805481 0.522291 4 6 0 -0.635275 -0.600524 0.655017 5 6 0 -1.610003 -1.550932 0.147141 6 6 0 -2.768020 -1.134166 -0.431535 7 1 0 -0.059516 2.785991 0.516686 8 1 0 -3.993886 0.557920 -1.044407 9 1 0 -2.368149 2.264253 -0.226611 10 6 0 0.047261 1.750082 0.822497 11 6 0 0.616700 -1.030159 1.083135 12 1 0 -1.383412 -2.610255 0.257905 13 1 0 -3.504134 -1.847490 -0.803174 14 1 0 0.860312 -2.085338 1.110073 15 16 0 1.919845 -0.174310 -0.568818 16 8 0 3.205497 -0.643506 -0.146051 17 8 0 1.373262 1.200668 -0.498472 18 1 0 0.809652 1.591505 1.579599 19 1 0 1.187440 -0.479616 1.825370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360417 0.000000 3 C 2.450355 1.449596 0.000000 4 C 2.851542 2.487969 1.443019 0.000000 5 C 2.434852 2.817417 2.480642 1.453034 0.000000 6 C 1.440543 2.426721 2.836244 2.452340 1.359986 7 H 4.062574 2.717589 2.164039 3.437895 4.620550 8 H 1.087474 2.141755 3.448643 3.938313 3.398520 9 H 2.138219 1.090397 2.180001 3.462235 3.907699 10 C 3.711597 2.472404 1.393074 2.453417 3.754906 11 C 4.234463 3.765306 2.466069 1.391155 2.470930 12 H 3.433285 3.906298 3.455610 2.180923 1.088934 13 H 2.176308 3.393334 3.925914 3.451318 2.139807 14 H 4.871061 4.634011 3.451585 2.156044 2.704678 15 S 4.997228 4.336576 3.206480 2.864972 3.855841 16 O 6.343681 5.681763 4.434209 3.923657 4.909014 17 O 4.528153 3.563017 2.551615 2.934119 4.109500 18 H 4.618670 3.453614 2.183542 2.783461 4.216820 19 H 4.932571 4.227796 2.800003 2.169478 3.433637 6 7 8 9 10 6 C 0.000000 7 H 4.858267 0.000000 8 H 2.177502 4.783365 0.000000 9 H 3.427994 2.480824 2.494671 0.000000 10 C 4.221053 1.085371 4.608411 2.683133 0.000000 11 C 3.709633 3.916776 5.320332 4.634426 2.849900 12 H 2.138061 5.562297 4.306730 4.996528 4.623648 13 H 1.090325 5.922548 2.466586 4.304569 5.310154 14 H 4.055376 4.992799 5.932270 5.579303 3.931182 15 S 4.787091 3.722845 5.977838 4.944753 3.024171 16 O 6.000429 4.781316 7.354018 6.287057 4.079437 17 O 4.754592 2.365724 5.432996 3.899138 1.950665 18 H 4.926833 1.819900 5.570250 3.716639 1.086089 19 H 4.600840 3.732525 6.013172 4.937778 2.697649 11 12 13 14 15 11 C 0.000000 12 H 2.679208 0.000000 13 H 4.605156 2.491016 0.000000 14 H 1.083271 2.456833 4.771318 0.000000 15 S 2.271477 4.186741 5.681020 2.755596 0.000000 16 O 2.891758 5.008929 6.848396 3.025990 1.432403 17 O 2.837332 4.763874 5.759609 3.694370 1.481306 18 H 2.675224 4.920487 6.009412 3.707046 2.994382 19 H 1.086166 3.688611 5.548981 1.788018 2.522254 16 17 18 19 16 O 0.000000 17 O 2.623407 0.000000 18 H 3.703136 2.188330 0.000000 19 H 2.825936 2.873696 2.119591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508982 0.6981056 0.5957352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2751024446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000142 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611648204301E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063585 -0.000966563 0.000377656 2 6 0.001683155 -0.000182561 0.000985509 3 6 -0.000582762 -0.002611970 -0.002020459 4 6 -0.001429728 0.001086527 -0.002076008 5 6 0.000866503 0.000711052 0.001043409 6 6 -0.000593083 0.001041347 0.000068884 7 1 0.000734530 -0.000278359 -0.000870736 8 1 0.000024894 0.000056147 0.000055785 9 1 0.000103116 -0.000033060 0.000045212 10 6 0.011167753 -0.003111017 -0.009066555 11 6 0.006875992 0.002712023 -0.007331160 12 1 0.000025278 0.000049398 0.000039404 13 1 0.000035890 0.000000371 0.000016017 14 1 0.000222234 0.000136904 -0.000414729 15 16 -0.007504413 -0.004568516 0.007907594 16 8 -0.000234297 0.001239437 0.000863095 17 8 -0.010478162 0.004938377 0.009627054 18 1 -0.000466974 0.000104907 0.000415456 19 1 -0.000386340 -0.000324445 0.000334573 ------------------------------------------------------------------- Cartesian Forces: Max 0.011167753 RMS 0.003563427 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016158732 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80765 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057698 0.268356 -0.571517 2 6 0 -2.167149 1.196813 -0.120168 3 6 0 -0.932513 0.801217 0.518981 4 6 0 -0.637561 -0.598739 0.651611 5 6 0 -1.608693 -1.549741 0.148844 6 6 0 -2.768971 -1.132461 -0.431419 7 1 0 -0.045259 2.780492 0.499567 8 1 0 -3.993300 0.559044 -1.043417 9 1 0 -2.366177 2.263572 -0.225730 10 6 0 0.065733 1.744744 0.807017 11 6 0 0.627946 -1.025579 1.070832 12 1 0 -1.382889 -2.609218 0.258607 13 1 0 -3.503400 -1.847609 -0.802986 14 1 0 0.864473 -2.082581 1.102176 15 16 0 1.915206 -0.177245 -0.563961 16 8 0 3.205360 -0.642100 -0.144939 17 8 0 1.360006 1.207186 -0.486362 18 1 0 0.803095 1.593016 1.590893 19 1 0 1.180632 -0.485009 1.834183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363388 0.000000 3 C 2.447353 1.445453 0.000000 4 C 2.846921 2.481792 1.436824 0.000000 5 C 2.433928 2.815634 2.474110 1.449234 0.000000 6 C 1.437107 2.425816 2.831068 2.449637 1.362744 7 H 4.066059 2.719288 2.169131 3.434114 4.617169 8 H 1.087447 2.143354 3.445019 3.933773 3.399236 9 H 2.139780 1.090289 2.179099 3.456973 3.905821 10 C 3.719663 2.479044 1.403461 2.451670 3.753735 11 C 4.237398 3.764314 2.465107 1.399802 2.475351 12 H 3.431402 3.904408 3.449883 2.179907 1.088819 13 H 2.174749 3.394159 3.920885 3.447980 2.141173 14 H 4.869453 4.630257 3.447545 2.158912 2.703574 15 S 4.992834 4.330197 3.199946 2.858652 3.848338 16 O 6.343247 5.678562 4.432374 3.924845 4.907670 17 O 4.517163 3.546129 2.535975 2.923461 4.100891 18 H 4.619141 3.450660 2.188213 2.785952 4.215821 19 H 4.931368 4.225595 2.801698 2.171919 3.428462 6 7 8 9 10 6 C 0.000000 7 H 4.857627 0.000000 8 H 2.175940 4.785672 0.000000 9 H 3.426017 2.485945 2.494305 0.000000 10 C 4.224639 1.086102 4.615813 2.692570 0.000000 11 C 3.715807 3.907138 5.323250 4.632965 2.839080 12 H 2.139665 5.558443 4.306669 4.994549 4.621281 13 H 1.090360 5.922390 2.467750 4.304452 5.313739 14 H 4.056668 4.983998 5.931248 5.575794 3.920909 15 S 4.782418 3.704420 5.973478 4.939862 2.999029 16 O 6.001262 4.764037 7.353279 6.284225 4.057155 17 O 4.746095 2.328545 5.421096 3.881794 1.907077 18 H 4.927233 1.822305 5.569030 3.714034 1.086824 19 H 4.599077 3.734636 6.011672 4.937387 2.696270 11 12 13 14 15 11 C 0.000000 12 H 2.685345 0.000000 13 H 4.610309 2.490701 0.000000 14 H 1.083597 2.457558 4.771076 0.000000 15 S 2.247055 4.179539 5.675257 2.740503 0.000000 16 O 2.875451 5.008436 6.847900 3.018283 1.433933 17 O 2.818866 4.758508 5.751934 3.686676 1.493626 18 H 2.675477 4.920597 6.009530 3.708453 3.002333 19 H 1.086454 3.683251 5.545403 1.785505 2.526937 16 17 18 19 16 O 0.000000 17 O 2.634722 0.000000 18 H 3.712106 2.184949 0.000000 19 H 2.835688 2.877608 2.126008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624443 0.7001752 0.5967482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5394747829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853876999503E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-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=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152725 -0.001618275 0.000548024 2 6 0.002483430 -0.000270362 0.001660896 3 6 -0.001057528 -0.003870908 -0.003127496 4 6 -0.002313894 0.001483201 -0.003221813 5 6 0.001327057 0.001104626 0.001656724 6 6 -0.000998392 0.001636431 0.000042484 7 1 0.001039518 -0.000401784 -0.001225797 8 1 0.000044353 0.000086394 0.000062555 9 1 0.000150524 -0.000053152 0.000064080 10 6 0.017395289 -0.004876578 -0.014103309 11 6 0.010481960 0.004232742 -0.010979417 12 1 0.000040477 0.000075624 0.000046738 13 1 0.000063567 -0.000006530 0.000008627 14 1 0.000307588 0.000204258 -0.000583906 15 16 -0.011005646 -0.007610880 0.011638866 16 8 -0.000104613 0.001618419 0.001373773 17 8 -0.016374300 0.008566115 0.014826709 18 1 -0.000709881 0.000195144 0.000709024 19 1 -0.000616785 -0.000494486 0.000603237 ------------------------------------------------------------------- Cartesian Forces: Max 0.017395289 RMS 0.005500314 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 = 0.000003972 at pt 69 Maximum DWI gradient std dev = 0.008352330 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07691 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057879 0.266561 -0.570931 2 6 0 -2.164534 1.196522 -0.118321 3 6 0 -0.933707 0.797035 0.515584 4 6 0 -0.640114 -0.597162 0.648109 5 6 0 -1.607295 -1.548559 0.150639 6 6 0 -2.770066 -1.130679 -0.431385 7 1 0 -0.032391 2.775510 0.484310 8 1 0 -3.992648 0.560151 -1.042708 9 1 0 -2.364333 2.262910 -0.224954 10 6 0 0.084510 1.739477 0.791588 11 6 0 0.639180 -1.021044 1.059051 12 1 0 -1.382392 -2.608254 0.259125 13 1 0 -3.502582 -1.847787 -0.802974 14 1 0 0.868248 -2.079988 1.094972 15 16 0 1.910825 -0.180431 -0.559332 16 8 0 3.205372 -0.640882 -0.143806 17 8 0 1.346656 1.214472 -0.474338 18 1 0 0.795502 1.595386 1.601983 19 1 0 1.173144 -0.490825 1.843274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366656 0.000000 3 C 2.444182 1.440959 0.000000 4 C 2.842123 2.475596 1.430924 0.000000 5 C 2.433006 2.813952 2.467532 1.445015 0.000000 6 C 1.433384 2.424983 2.825782 2.446762 1.365801 7 H 4.069636 2.720736 2.174331 3.430901 4.614026 8 H 1.087457 2.145102 3.441150 3.929087 3.400095 9 H 2.141522 1.090171 2.178045 3.451838 3.904033 10 C 3.728344 2.486148 1.414617 2.450622 3.752892 11 C 4.240638 3.763591 2.464699 1.408951 2.479946 12 H 3.429404 3.902632 3.444282 2.178709 1.088717 13 H 2.173033 3.395135 3.915712 3.444333 2.142669 14 H 4.867854 4.626593 3.443834 2.161854 2.702313 15 S 4.988783 4.324239 3.194096 2.852871 3.840964 16 O 6.343043 5.675614 4.431069 3.926423 4.906356 17 O 4.506417 3.529239 2.520765 2.913616 4.092769 18 H 4.619078 3.446789 2.192668 2.788931 4.214762 19 H 4.929866 4.223161 2.803598 2.174312 3.422668 6 7 8 9 10 6 C 0.000000 7 H 4.857126 0.000000 8 H 2.174242 4.787822 0.000000 9 H 3.423986 2.490737 2.493896 0.000000 10 C 4.228719 1.086946 4.623708 2.702624 0.000000 11 C 3.722415 3.898097 5.326481 4.631859 2.828369 12 H 2.141419 5.555009 4.306623 4.992673 4.619316 13 H 1.090368 5.922348 2.468968 4.304364 5.317737 14 H 4.058113 4.975934 5.930289 5.572481 3.910831 15 S 4.778084 3.688206 5.969348 4.935454 2.974299 16 O 6.002371 4.748618 7.352687 6.281736 4.034953 17 O 4.738035 2.292949 5.409191 3.864305 1.863118 18 H 4.927402 1.824087 5.567090 3.710505 1.087664 19 H 4.596998 3.737518 6.009896 4.937040 2.695443 11 12 13 14 15 11 C 0.000000 12 H 2.691815 0.000000 13 H 4.615716 2.490296 0.000000 14 H 1.084031 2.458268 4.770773 0.000000 15 S 2.223258 4.172467 5.669605 2.726171 0.000000 16 O 2.859498 5.008041 6.847465 3.011269 1.435454 17 O 2.801666 4.753830 5.744610 3.680363 1.507071 18 H 2.676737 4.921085 6.009392 3.710893 3.011437 19 H 1.086857 3.677472 5.541335 1.782795 2.532397 16 17 18 19 16 O 0.000000 17 O 2.646963 0.000000 18 H 3.722384 2.181736 0.000000 19 H 2.846218 2.882614 2.133801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0733034 0.7021329 0.5976639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7865336174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120486727108E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270428 -0.002364750 0.000736369 2 6 0.003296820 -0.000306365 0.002442518 3 6 -0.001584212 -0.004983490 -0.004385554 4 6 -0.003216657 0.001656022 -0.004492918 5 6 0.001832653 0.001484235 0.002339113 6 6 -0.001485765 0.002274583 0.000005152 7 1 0.001310602 -0.000513542 -0.001527185 8 1 0.000068964 0.000119413 0.000061263 9 1 0.000196238 -0.000071679 0.000079294 10 6 0.024084874 -0.006777970 -0.019490682 11 6 0.014215808 0.005792520 -0.014633488 12 1 0.000051948 0.000097708 0.000047858 13 1 0.000095085 -0.000016841 -0.000003609 14 1 0.000399310 0.000269332 -0.000760567 15 16 -0.014551757 -0.011195294 0.015435290 16 8 0.000089345 0.001984979 0.001936593 17 8 -0.022670833 0.012908804 0.020359204 18 1 -0.000992926 0.000325878 0.000981684 19 1 -0.000869070 -0.000683545 0.000869667 ------------------------------------------------------------------- Cartesian Forces: Max 0.024084874 RMS 0.007567805 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 = 0.000001710 at pt 25 Maximum DWI gradient std dev = 0.005508773 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.34619 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058108 0.264659 -0.570349 2 6 0 -2.161975 1.196309 -0.116349 3 6 0 -0.934992 0.793156 0.512083 4 6 0 -0.642671 -0.595933 0.644530 5 6 0 -1.605858 -1.547417 0.152493 6 6 0 -2.771262 -1.128878 -0.431386 7 1 0 -0.020571 2.770894 0.470534 8 1 0 -3.991941 0.561267 -1.042201 9 1 0 -2.362583 2.262286 -0.224257 10 6 0 0.103450 1.734161 0.776126 11 6 0 0.650283 -1.016556 1.047650 12 1 0 -1.381956 -2.607386 0.259509 13 1 0 -3.501704 -1.848013 -0.803073 14 1 0 0.871938 -2.077502 1.087973 15 16 0 1.906581 -0.183823 -0.554834 16 8 0 3.205477 -0.639754 -0.142649 17 8 0 1.333250 1.222365 -0.462318 18 1 0 0.787196 1.598440 1.612323 19 1 0 1.165344 -0.496867 1.852103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370088 0.000000 3 C 2.441023 1.436297 0.000000 4 C 2.837409 2.469687 1.425680 0.000000 5 C 2.432108 2.812396 2.461229 1.440538 0.000000 6 C 1.429523 2.424247 2.820681 2.443876 1.369035 7 H 4.073240 2.722014 2.179297 3.428237 4.611083 8 H 1.087504 2.146917 3.437224 3.924511 3.401063 9 H 2.143374 1.090044 2.176823 3.447073 3.902360 10 C 3.737363 2.493582 1.426033 2.450174 3.752253 11 C 4.244007 3.763039 2.464749 1.418153 2.484611 12 H 3.427359 3.900999 3.439078 2.177321 1.088632 13 H 2.171249 3.396227 3.910681 3.440542 2.144224 14 H 4.866314 4.623079 3.440542 2.164654 2.701035 15 S 4.984929 4.318586 3.188626 2.847278 3.833657 16 O 6.342979 5.672862 4.430054 3.928079 4.905089 17 O 4.495875 3.512403 2.505713 2.904407 4.085099 18 H 4.618376 3.442039 2.196575 2.792207 4.213577 19 H 4.928057 4.220510 2.805570 2.176457 3.416415 6 7 8 9 10 6 C 0.000000 7 H 4.856746 0.000000 8 H 2.172496 4.789843 0.000000 9 H 3.421976 2.495283 2.493453 0.000000 10 C 4.233090 1.087926 4.631870 2.713117 0.000000 11 C 3.729227 3.889458 5.329844 4.630973 2.817657 12 H 2.143244 5.551918 4.306603 4.990928 4.617613 13 H 1.090345 5.922387 2.470252 4.304322 5.321934 14 H 4.059711 4.968375 5.929424 5.569366 3.900846 15 S 4.773949 3.673642 5.965337 4.931379 2.949813 16 O 6.003667 4.734542 7.352174 6.279473 4.012753 17 O 4.730361 2.258536 5.397311 3.846725 1.818814 18 H 4.927235 1.825053 5.564385 3.706053 1.088648 19 H 4.594631 3.740774 6.007848 4.936646 2.694964 11 12 13 14 15 11 C 0.000000 12 H 2.698499 0.000000 13 H 4.621200 2.489791 0.000000 14 H 1.084603 2.459099 4.770479 0.000000 15 S 2.199928 4.165487 5.663982 2.712070 0.000000 16 O 2.843907 5.007778 6.847067 3.004488 1.436976 17 O 2.785536 4.749775 5.737605 3.674960 1.521392 18 H 2.678770 4.921819 6.008898 3.714119 3.020937 19 H 1.087433 3.671428 5.536867 1.779997 2.537868 16 17 18 19 16 O 0.000000 17 O 2.659870 0.000000 18 H 3.733299 2.178014 0.000000 19 H 2.856850 2.887992 2.142616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836396 0.7040227 0.5985066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0242287988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166309201728E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-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=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-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=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383091 -0.003025495 0.000947248 2 6 0.003971303 -0.000282238 0.003190759 3 6 -0.001887621 -0.005608486 -0.005642373 4 6 -0.003789411 0.001471621 -0.005706926 5 6 0.002268234 0.001762578 0.002967638 6 6 -0.001956465 0.002809970 -0.000001590 7 1 0.001519724 -0.000601688 -0.001743463 8 1 0.000095357 0.000151782 0.000055961 9 1 0.000233780 -0.000083888 0.000091451 10 6 0.030157032 -0.008650513 -0.024513478 11 6 0.017435821 0.007174092 -0.017850978 12 1 0.000054342 0.000110002 0.000045401 13 1 0.000124295 -0.000029222 -0.000015979 14 1 0.000504366 0.000328412 -0.000949295 15 16 -0.017876389 -0.014757818 0.018954221 16 8 0.000261926 0.002379598 0.002476978 17 8 -0.028390202 0.017235376 0.025498712 18 1 -0.001258154 0.000469232 0.001144533 19 1 -0.001084847 -0.000853317 0.001051183 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157032 RMS 0.009473187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004963 at pt 27 Maximum DWI gradient std dev = 0.004456409 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.61547 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058359 0.262737 -0.569735 2 6 0 -2.159501 1.196165 -0.114301 3 6 0 -0.936145 0.789730 0.508457 4 6 0 -0.645002 -0.595121 0.640881 5 6 0 -1.604435 -1.546343 0.154372 6 6 0 -2.772516 -1.127114 -0.431378 7 1 0 -0.009533 2.766519 0.457906 8 1 0 -3.991183 0.562410 -1.041820 9 1 0 -2.360904 2.261714 -0.223597 10 6 0 0.122420 1.728691 0.760557 11 6 0 0.661174 -1.012100 1.036472 12 1 0 -1.381615 -2.606627 0.259810 13 1 0 -3.500790 -1.848282 -0.803228 14 1 0 0.875797 -2.075060 1.080789 15 16 0 1.902357 -0.187388 -0.550365 16 8 0 3.205618 -0.638627 -0.141463 17 8 0 1.319837 1.230719 -0.450243 18 1 0 0.778499 1.601992 1.621483 19 1 0 1.157552 -0.502974 1.860234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373554 0.000000 3 C 2.438034 1.431648 0.000000 4 C 2.832985 2.464287 1.421307 0.000000 5 C 2.431254 2.810984 2.455448 1.435975 0.000000 6 C 1.425670 2.423623 2.815997 2.441121 1.372323 7 H 4.076802 2.723197 2.183772 3.426066 4.608321 8 H 1.087579 2.148719 3.433407 3.920240 3.402099 9 H 2.145266 1.089911 2.175449 3.442841 3.900821 10 C 3.746472 2.501225 1.437276 2.450176 3.751711 11 C 4.247357 3.762568 2.465121 1.427046 2.489278 12 H 3.425327 3.899525 3.434460 2.175769 1.088563 13 H 2.169485 3.397401 3.906025 3.436770 2.145770 14 H 4.864885 4.619761 3.437691 2.167157 2.699878 15 S 4.981133 4.313126 3.183230 2.841540 3.826356 16 O 6.342971 5.670247 4.429086 3.929533 4.903883 17 O 4.485518 3.495690 2.490589 2.895659 4.077867 18 H 4.616982 3.436494 2.199682 2.795576 4.212221 19 H 4.925948 4.217666 2.807482 2.178191 3.409862 6 7 8 9 10 6 C 0.000000 7 H 4.856469 0.000000 8 H 2.170779 4.791744 0.000000 9 H 3.420052 2.499644 2.492977 0.000000 10 C 4.237569 1.089081 4.640097 2.723889 0.000000 11 C 3.736047 3.881050 5.333180 4.630182 2.806834 12 H 2.145066 5.549104 4.306609 4.989333 4.616043 13 H 1.090293 5.922477 2.471609 4.304345 5.326144 14 H 4.061458 4.961117 5.928677 5.566441 3.890841 15 S 4.769872 3.660259 5.961336 4.927501 2.925414 16 O 6.005061 4.721383 7.351671 6.277331 3.990481 17 O 4.723038 2.225004 5.385493 3.829122 1.774209 18 H 4.926659 1.825111 5.560915 3.700730 1.089810 19 H 4.592001 3.744088 6.005533 4.936131 2.694646 11 12 13 14 15 11 C 0.000000 12 H 2.705312 0.000000 13 H 4.626624 2.489184 0.000000 14 H 1.085316 2.460179 4.770269 0.000000 15 S 2.176864 4.158555 5.658313 2.697739 0.000000 16 O 2.828640 5.007669 6.846686 2.997550 1.438509 17 O 2.770270 4.746288 5.730907 3.670069 1.536353 18 H 2.681320 4.922675 6.007989 3.717866 3.030159 19 H 1.088202 3.665254 5.532091 1.777181 2.542699 16 17 18 19 16 O 0.000000 17 O 2.673194 0.000000 18 H 3.744230 2.173232 0.000000 19 H 2.867014 2.893153 2.152107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936301 0.7058860 0.5993004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2600291431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221181061107E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460782 -0.003451609 0.001182316 2 6 0.004401193 -0.000210722 0.003783966 3 6 -0.001769156 -0.005618376 -0.006758717 4 6 -0.003810016 0.000959281 -0.006724411 5 6 0.002540337 0.001881481 0.003438099 6 6 -0.002319386 0.003133708 0.000057119 7 1 0.001647367 -0.000658942 -0.001860265 8 1 0.000119588 0.000180250 0.000051924 9 1 0.000258902 -0.000087511 0.000102973 10 6 0.034703896 -0.010308058 -0.028539085 11 6 0.019698505 0.008224101 -0.020352893 12 1 0.000045142 0.000109973 0.000043572 13 1 0.000145834 -0.000041568 -0.000023688 14 1 0.000622377 0.000378198 -0.001144615 15 16 -0.020794988 -0.017805010 0.021961927 16 8 0.000334118 0.002835580 0.002933680 17 8 -0.032691505 0.020859033 0.029594616 18 1 -0.001452171 0.000594528 0.001151943 19 1 -0.001219256 -0.000974338 0.001101539 ------------------------------------------------------------------- Cartesian Forces: Max 0.034703896 RMS 0.010974116 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 = 0.000006898 at pt 28 Maximum DWI gradient std dev = 0.003717188 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88477 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058611 0.260868 -0.569056 2 6 0 -2.157128 1.196082 -0.112209 3 6 0 -0.936998 0.786813 0.504679 4 6 0 -0.646947 -0.594731 0.637144 5 6 0 -1.603064 -1.545362 0.156250 6 6 0 -2.773793 -1.125428 -0.431321 7 1 0 0.000877 2.762325 0.446193 8 1 0 -3.990377 0.563596 -1.041493 9 1 0 -2.359281 2.261204 -0.222928 10 6 0 0.141294 1.723014 0.744854 11 6 0 0.671830 -1.007658 1.025363 12 1 0 -1.381400 -2.605990 0.260080 13 1 0 -3.499866 -1.848587 -0.803388 14 1 0 0.880015 -2.072607 1.073138 15 16 0 1.898047 -0.191105 -0.545831 16 8 0 3.205743 -0.637422 -0.140244 17 8 0 1.306491 1.239417 -0.438089 18 1 0 0.769693 1.605877 1.629181 19 1 0 1.150008 -0.509039 1.867368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376956 0.000000 3 C 2.435317 1.427154 0.000000 4 C 2.828974 2.459510 1.417865 0.000000 5 C 2.430463 2.809728 2.450323 1.431473 0.000000 6 C 1.421939 2.423122 2.811864 2.438591 1.375569 7 H 4.080256 2.724319 2.187619 3.424320 4.605742 8 H 1.087671 2.150445 3.429811 3.916385 3.403169 9 H 2.147140 1.089775 2.173967 3.439212 3.899434 10 C 3.755479 2.508975 1.448057 2.450483 3.751202 11 C 4.250591 3.762119 2.465677 1.435408 2.493918 12 H 3.423358 3.898218 3.430515 2.174111 1.088507 13 H 2.167814 3.398630 3.901880 3.433137 2.147256 14 H 4.863608 4.616667 3.435253 2.169290 2.698954 15 S 4.977277 4.307756 3.177636 2.835373 3.818993 16 O 6.342945 5.667708 4.427942 3.930570 4.902743 17 O 4.475358 3.479186 2.475258 2.887239 4.071086 18 H 4.614890 3.430255 2.201855 2.798872 4.210677 19 H 4.923556 4.214655 2.809226 2.179414 3.403130 6 7 8 9 10 6 C 0.000000 7 H 4.856279 0.000000 8 H 2.169145 4.793509 0.000000 9 H 3.418263 2.503835 2.492468 0.000000 10 C 4.242021 1.090450 4.648225 2.734799 0.000000 11 C 3.742741 3.872775 5.336376 4.629398 2.795840 12 H 2.146824 5.546542 4.306638 4.987898 4.614529 13 H 1.090218 5.922598 2.473039 4.304445 5.330237 14 H 4.063355 4.954040 5.928065 5.563699 3.880750 15 S 4.765728 3.647755 5.957248 4.923711 2.901018 16 O 6.006474 4.708860 7.351112 6.275219 3.968112 17 O 4.716064 2.192221 5.373793 3.811592 1.729424 18 H 4.925646 1.824256 5.556718 3.694623 1.091165 19 H 4.589131 3.747275 6.002965 4.935454 2.694366 11 12 13 14 15 11 C 0.000000 12 H 2.712209 0.000000 13 H 4.631905 2.488478 0.000000 14 H 1.086158 2.461617 4.770209 0.000000 15 S 2.153838 4.151618 5.652526 2.682815 0.000000 16 O 2.813615 5.007734 6.846304 2.990161 1.440059 17 O 2.755691 4.743348 5.724533 3.665405 1.551755 18 H 2.684164 4.923562 6.006650 3.721908 3.038586 19 H 1.089150 3.659044 5.527084 1.774385 2.546404 16 17 18 19 16 O 0.000000 17 O 2.686708 0.000000 18 H 3.754677 2.167037 0.000000 19 H 2.876288 2.897710 2.162000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034288 0.7077571 0.6000655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4997875790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282404518782E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.89D-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 -0.000488901 -0.003584203 0.001438334 2 6 0.004565076 -0.000113257 0.004161378 3 6 -0.001202653 -0.005123088 -0.007658137 4 6 -0.003270246 0.000270327 -0.007497409 5 6 0.002618685 0.001829079 0.003702532 6 6 -0.002527911 0.003213845 0.000195440 7 1 0.001683312 -0.000680021 -0.001878053 8 1 0.000138546 0.000202528 0.000053493 9 1 0.000270342 -0.000083052 0.000116619 10 6 0.037220658 -0.011546622 -0.031138302 11 6 0.020880164 0.008873210 -0.022053347 12 1 0.000025040 0.000098333 0.000046178 13 1 0.000156464 -0.000051706 -0.000023464 14 1 0.000745273 0.000415019 -0.001332394 15 16 -0.023209818 -0.020077450 0.024348466 16 8 0.000261736 0.003364560 0.003277936 17 8 -0.035064453 0.023347687 0.032204589 18 1 -0.001545727 0.000680542 0.001014237 19 1 -0.001255589 -0.001035732 0.001021904 ------------------------------------------------------------------- Cartesian Forces: Max 0.037220658 RMS 0.011937202 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 = 0.000007640 at pt 19 Maximum DWI gradient std dev = 0.003118367 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15406 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058852 0.259098 -0.568279 2 6 0 -2.154853 1.196054 -0.110091 3 6 0 -0.937428 0.784388 0.500703 4 6 0 -0.648403 -0.594726 0.633271 5 6 0 -1.601767 -1.544493 0.158115 6 6 0 -2.775069 -1.123845 -0.431178 7 1 0 0.010708 2.758302 0.435245 8 1 0 -3.989528 0.564834 -1.041154 9 1 0 -2.357706 2.260761 -0.222199 10 6 0 0.159941 1.717138 0.729045 11 6 0 0.682283 -1.003213 1.014159 12 1 0 -1.381337 -2.605482 0.260374 13 1 0 -3.498957 -1.848921 -0.803509 14 1 0 0.884737 -2.070108 1.064810 15 16 0 1.893553 -0.194984 -0.541138 16 8 0 3.205807 -0.636068 -0.138978 17 8 0 1.293317 1.248368 -0.425879 18 1 0 0.761000 1.609963 1.635275 19 1 0 1.142886 -0.515014 1.873321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380231 0.000000 3 C 2.432918 1.422906 0.000000 4 C 2.825421 2.455376 1.415297 0.000000 5 C 2.429750 2.808636 2.445894 1.427142 0.000000 6 C 1.418401 2.422746 2.808323 2.436335 1.378713 7 H 4.083538 2.725374 2.190795 3.422929 4.603360 8 H 1.087769 2.152057 3.426491 3.912977 3.404248 9 H 2.148961 1.089642 2.172431 3.436183 3.898210 10 C 3.764247 2.516733 1.458211 2.450981 3.750708 11 C 4.253661 3.761656 2.466297 1.443143 2.498536 12 H 3.421482 3.897082 3.427248 2.172414 1.088459 13 H 2.166280 3.399899 3.898296 3.429723 2.148657 14 H 4.862517 4.613817 3.433169 2.171059 2.698346 15 S 4.973252 4.302369 3.171601 2.828528 3.811481 16 O 6.342836 5.665173 4.426430 3.931032 4.901660 17 O 4.465457 3.462996 2.459687 2.879075 4.064804 18 H 4.612131 3.423422 2.203063 2.801979 4.208950 19 H 4.920900 4.211503 2.810735 2.180091 3.396304 6 7 8 9 10 6 C 0.000000 7 H 4.856162 0.000000 8 H 2.167630 4.795095 0.000000 9 H 3.416639 2.507821 2.491926 0.000000 10 C 4.246361 1.092068 4.656124 2.745712 0.000000 11 C 3.749244 3.864603 5.339372 4.628568 2.784680 12 H 2.148483 5.544236 4.306685 4.986631 4.613050 13 H 1.090128 5.922733 2.474540 4.304632 5.334138 14 H 4.065412 4.947103 5.927601 5.561138 3.870568 15 S 4.761397 3.635977 5.952980 4.919920 2.876627 16 O 6.007844 4.696823 7.350437 6.273055 3.945674 17 O 4.709479 2.160214 5.362297 3.794259 1.684677 18 H 4.924197 1.822551 5.551854 3.687828 1.092709 19 H 4.586040 3.750265 6.000159 4.934600 2.694077 11 12 13 14 15 11 C 0.000000 12 H 2.719188 0.000000 13 H 4.637015 2.487679 0.000000 14 H 1.087114 2.463500 4.770357 0.000000 15 S 2.130577 4.144614 5.646548 2.666996 0.000000 16 O 2.798695 5.007990 6.845909 2.982103 1.441631 17 O 2.741659 4.740979 5.718540 3.660789 1.567429 18 H 2.687131 4.924422 6.004896 3.726079 3.045863 19 H 1.090254 3.652856 5.521905 1.771623 2.548634 16 17 18 19 16 O 0.000000 17 O 2.700190 0.000000 18 H 3.764268 2.159275 0.000000 19 H 2.884380 2.901460 2.172103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131608 0.7096640 0.6008180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7476958291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346831935008E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466521 -0.003440892 0.001708495 2 6 0.004501830 -0.000010418 0.004316289 3 6 -0.000297346 -0.004342054 -0.008320353 4 6 -0.002303504 -0.000425596 -0.008047177 5 6 0.002526307 0.001628632 0.003761751 6 6 -0.002577128 0.003077772 0.000410123 7 1 0.001625172 -0.000660592 -0.001805274 8 1 0.000150302 0.000217347 0.000063346 9 1 0.000268990 -0.000072596 0.000134561 10 6 0.037532109 -0.012163039 -0.032054737 11 6 0.021076757 0.009111243 -0.022983610 12 1 -0.000003096 0.000077796 0.000055741 13 1 0.000155052 -0.000057832 -0.000013547 14 1 0.000860531 0.000435493 -0.001495949 15 16 -0.025072630 -0.021526326 0.026070125 16 8 0.000037338 0.003958831 0.003510747 17 8 -0.035278478 0.024515414 0.033068820 18 1 -0.001535217 0.000718747 0.000778083 19 1 -0.001200468 -0.001041930 0.000842566 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532109 RMS 0.012316421 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 = 0.000007778 at pt 29 Maximum DWI gradient std dev = 0.002779078 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.42335 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059069 0.257459 -0.567366 2 6 0 -2.152657 1.196074 -0.107948 3 6 0 -0.937350 0.782395 0.496458 4 6 0 -0.649298 -0.595053 0.629172 5 6 0 -1.600550 -1.543752 0.159961 6 6 0 -2.776333 -1.122375 -0.430911 7 1 0 0.019933 2.754492 0.424977 8 1 0 -3.988637 0.566138 -1.040730 9 1 0 -2.356168 2.260389 -0.221345 10 6 0 0.178207 1.711132 0.713217 11 6 0 0.692621 -0.998744 1.002667 12 1 0 -1.381452 -2.605113 0.260749 13 1 0 -3.498088 -1.849273 -0.803538 14 1 0 0.890090 -2.067542 1.055612 15 16 0 1.888763 -0.199061 -0.536187 16 8 0 3.205761 -0.634482 -0.137644 17 8 0 1.280467 1.257507 -0.413684 18 1 0 0.752577 1.614156 1.639747 19 1 0 1.136300 -0.520904 1.877985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383346 0.000000 3 C 2.430837 1.418947 0.000000 4 C 2.822318 2.451851 1.413489 0.000000 5 C 2.429124 2.807712 2.442135 1.423049 0.000000 6 C 1.415098 2.422495 2.805356 2.434363 1.381722 7 H 4.086584 2.726320 2.193323 3.421845 4.601207 8 H 1.087866 2.153537 3.423458 3.910003 3.405328 9 H 2.150704 1.089514 2.170888 3.433706 3.897158 10 C 3.772666 2.524386 1.467653 2.451595 3.750245 11 C 4.256551 3.761157 2.466882 1.450245 2.503162 12 H 3.419721 3.896116 3.424616 2.170743 1.088416 13 H 2.164910 3.401201 3.895259 3.426563 2.149959 14 H 4.861639 4.611222 3.431373 2.172507 2.698116 15 S 4.968946 4.296844 3.164889 2.820749 3.803699 16 O 6.342579 5.662549 4.424363 3.930781 4.900609 17 O 4.455927 3.447258 2.443931 2.871153 4.059111 18 H 4.608754 3.416082 2.203358 2.804839 4.207060 19 H 4.917998 4.208228 2.811979 2.180227 3.389421 6 7 8 9 10 6 C 0.000000 7 H 4.856104 0.000000 8 H 2.166249 4.796438 0.000000 9 H 3.415193 2.511518 2.491351 0.000000 10 C 4.250541 1.093953 4.663682 2.756473 0.000000 11 C 3.755539 3.856555 5.342144 4.627663 2.773415 12 H 2.150023 5.542221 4.306750 4.985538 4.611641 13 H 1.090028 5.922869 2.476108 4.304910 5.337806 14 H 4.067646 4.940332 5.927300 5.558758 3.860361 15 S 4.756755 3.624891 5.948439 4.916041 2.852341 16 O 6.009118 4.685209 7.349586 6.270752 3.923258 17 O 4.703378 2.129146 5.351133 3.777284 1.640323 18 H 4.922340 1.820110 5.546387 3.680431 1.094424 19 H 4.582736 3.753096 5.997127 4.933569 2.693810 11 12 13 14 15 11 C 0.000000 12 H 2.726288 0.000000 13 H 4.641963 2.486795 0.000000 14 H 1.088175 2.465906 4.770763 0.000000 15 S 2.106732 4.137451 5.640288 2.649980 0.000000 16 O 2.783679 5.008456 6.845490 2.973189 1.443229 17 O 2.728054 4.739252 5.713025 3.656114 1.583231 18 H 2.690113 4.925236 6.002761 3.730284 3.051781 19 H 1.091496 3.646705 5.516583 1.768899 2.549119 16 17 18 19 16 O 0.000000 17 O 2.713407 0.000000 18 H 3.772745 2.149988 0.000000 19 H 2.891077 2.904354 2.182311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229285 0.7116332 0.6015713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0066181344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411227338099E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399844 -0.003076867 0.001984381 2 6 0.004269363 0.000080994 0.004268427 3 6 0.000780957 -0.003486699 -0.008750669 4 6 -0.001083350 -0.001004544 -0.008422203 5 6 0.002310194 0.001319260 0.003639941 6 6 -0.002483956 0.002778312 0.000690050 7 1 0.001476379 -0.000598226 -0.001652919 8 1 0.000153801 0.000224089 0.000082908 9 1 0.000256571 -0.000058513 0.000158232 10 6 0.035636045 -0.011976457 -0.031135502 11 6 0.020458484 0.008954143 -0.023207480 12 1 -0.000035460 0.000051672 0.000073567 13 1 0.000141662 -0.000058708 0.000007079 14 1 0.000954684 0.000436364 -0.001620133 15 16 -0.026345475 -0.022217729 0.027089516 16 8 -0.000321983 0.004600344 0.003651033 17 8 -0.033261250 0.024327453 0.032039403 18 1 -0.001434369 0.000710181 0.000502218 19 1 -0.001072454 -0.001005072 0.000602149 ------------------------------------------------------------------- Cartesian Forces: Max 0.035636045 RMS 0.012112495 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= -0.0010844222 Current lowest Hessian eigenvalue = 0.0002131021 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002569735 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69264 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059251 0.255973 -0.566262 2 6 0 -2.150506 1.196137 -0.105770 3 6 0 -0.936687 0.780745 0.491831 4 6 0 -0.649561 -0.595664 0.624704 5 6 0 -1.599407 -1.543155 0.161797 6 6 0 -2.777581 -1.121018 -0.430470 7 1 0 0.028452 2.750981 0.415355 8 1 0 -3.987709 0.567527 -1.040132 9 1 0 -2.354654 2.260088 -0.220279 10 6 0 0.195877 1.705141 0.697539 11 6 0 0.702988 -0.994222 0.990637 12 1 0 -1.381776 -2.604897 0.261282 13 1 0 -3.497292 -1.849628 -0.803403 14 1 0 0.896206 -2.064901 1.045315 15 16 0 1.883537 -0.203418 -0.530853 16 8 0 3.205550 -0.632556 -0.136199 17 8 0 1.268170 1.266787 -0.401636 18 1 0 0.744514 1.618398 1.642681 19 1 0 1.130332 -0.526779 1.881278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386282 0.000000 3 C 2.429038 1.415286 0.000000 4 C 2.819627 2.448873 1.412302 0.000000 5 C 2.428596 2.806959 2.438981 1.419236 0.000000 6 C 1.412049 2.422367 2.802897 2.432665 1.384584 7 H 4.089321 2.727081 2.195261 3.421047 4.599328 8 H 1.087957 2.154877 3.420688 3.907419 3.406405 9 H 2.152357 1.089395 2.169375 3.431713 3.896285 10 C 3.780627 2.531779 1.476321 2.452300 3.749865 11 C 4.259268 3.760612 2.467356 1.456757 2.507852 12 H 3.418089 3.895321 3.422547 2.169155 1.088373 13 H 2.163717 3.402529 3.892710 3.423666 2.151164 14 H 4.860996 4.608885 3.429802 2.173699 2.698315 15 S 4.964217 4.291032 3.157233 2.811718 3.795466 16 O 6.342096 5.659716 4.421535 3.929659 4.899552 17 O 4.446957 3.432182 2.428150 2.863527 4.054162 18 H 4.604808 3.408302 2.202851 2.807453 4.205044 19 H 4.914851 4.204842 2.812961 2.179848 3.382470 6 7 8 9 10 6 C 0.000000 7 H 4.856091 0.000000 8 H 2.165014 4.797443 0.000000 9 H 3.413931 2.514796 2.490741 0.000000 10 C 4.254531 1.096102 4.670766 2.766869 0.000000 11 C 3.761646 3.848700 5.344690 4.626664 2.762178 12 H 2.151438 5.540569 4.306836 4.984623 4.610394 13 H 1.089925 5.922993 2.477738 4.305278 5.341227 14 H 4.070081 4.933819 5.927173 5.556559 3.850276 15 S 4.751641 3.614571 5.943505 4.911983 2.828381 16 O 6.010245 4.674023 7.348488 6.268200 3.901036 17 O 4.697930 2.099335 5.340497 3.760903 1.596919 18 H 4.920112 1.817090 5.540374 3.672495 1.096275 19 H 4.579200 3.755900 5.993870 4.932372 2.693680 11 12 13 14 15 11 C 0.000000 12 H 2.733582 0.000000 13 H 4.646789 2.485839 0.000000 14 H 1.089347 2.468907 4.771470 0.000000 15 S 2.081826 4.129994 5.633615 2.631396 0.000000 16 O 2.768281 5.009159 6.845036 2.963217 1.444863 17 O 2.714778 4.738313 5.708160 3.651324 1.599024 18 H 2.693078 4.926011 6.000287 3.734508 3.056246 19 H 1.092871 3.640555 5.511111 1.766202 2.547598 16 17 18 19 16 O 0.000000 17 O 2.726060 0.000000 18 H 3.779935 2.139410 0.000000 19 H 2.896193 2.906471 2.192618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1328187 0.7136945 0.6023373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2783280576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472445214124E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.94D-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=7.22D-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=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298185 -0.002556133 0.002256101 2 6 0.003917534 0.000147724 0.004041951 3 6 0.001863981 -0.002706734 -0.008953892 4 6 0.000233658 -0.001402288 -0.008669075 5 6 0.002021107 0.000942209 0.003364698 6 6 -0.002271884 0.002370215 0.001022836 7 1 0.001245062 -0.000492990 -0.001432456 8 1 0.000148185 0.000222306 0.000112964 9 1 0.000234731 -0.000042837 0.000188434 10 6 0.031619085 -0.010853216 -0.028306410 11 6 0.019175911 0.008418456 -0.022766425 12 1 -0.000068079 0.000023134 0.000099992 13 1 0.000116760 -0.000053578 0.000039538 14 1 0.001014436 0.000414400 -0.001691978 15 16 -0.026972952 -0.022250014 0.027335855 16 8 -0.000785408 0.005266676 0.003725991 17 8 -0.029034916 0.022830561 0.029053150 18 1 -0.001265589 0.000661415 0.000242052 19 1 -0.000893437 -0.000939304 0.000336673 ------------------------------------------------------------------- Cartesian Forces: Max 0.031619085 RMS 0.011353830 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596992 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.96189 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059387 0.254658 -0.564882 2 6 0 -2.148354 1.196234 -0.103534 3 6 0 -0.935349 0.779336 0.486647 4 6 0 -0.649084 -0.596521 0.619633 5 6 0 -1.598318 -1.542721 0.163635 6 6 0 -2.778812 -1.119771 -0.429773 7 1 0 0.036066 2.747923 0.406410 8 1 0 -3.986755 0.569026 -1.039222 9 1 0 -2.353151 2.259861 -0.218862 10 6 0 0.212599 1.699419 0.682314 11 6 0 0.713579 -0.989620 0.977730 12 1 0 -1.382348 -2.604853 0.262086 13 1 0 -3.496619 -1.849963 -0.802979 14 1 0 0.903250 -2.062200 1.033597 15 16 0 1.877676 -0.208197 -0.524972 16 8 0 3.205099 -0.630128 -0.134571 17 8 0 1.256809 1.276174 -0.389968 18 1 0 0.736840 1.622673 1.644249 19 1 0 1.125052 -0.532789 1.883096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389025 0.000000 3 C 2.427455 1.411913 0.000000 4 C 2.817294 2.446375 1.411600 0.000000 5 C 2.428175 2.806385 2.436352 1.415723 0.000000 6 C 1.409267 2.422353 2.800856 2.431211 1.387295 7 H 4.091652 2.727540 2.196684 3.420556 4.597802 8 H 1.088042 2.156066 3.418125 3.905169 3.407487 9 H 2.153912 1.089286 2.167916 3.430137 3.895601 10 C 3.787972 2.538671 1.484124 2.453114 3.749656 11 C 4.261826 3.760020 2.467657 1.462741 2.512676 12 H 3.416598 3.894703 3.420961 2.167698 1.088329 13 H 2.162705 3.403874 3.890559 3.421023 2.152275 14 H 4.860603 4.606815 3.428400 2.174701 2.698987 15 S 4.958873 4.284735 3.148286 2.800971 3.786511 16 O 6.341278 5.656503 4.417670 3.927427 4.898425 17 O 4.438879 3.418124 2.412646 2.856346 4.050234 18 H 4.600333 3.400138 2.201698 2.809884 4.202963 19 H 4.911436 4.201358 2.813715 2.178982 3.375389 6 7 8 9 10 6 C 0.000000 7 H 4.856110 0.000000 8 H 2.163929 4.797972 0.000000 9 H 3.412856 2.517445 2.490095 0.000000 10 C 4.258300 1.098476 4.677184 2.776561 0.000000 11 C 3.767600 3.841179 5.347019 4.625559 2.751214 12 H 2.152731 5.539399 4.306953 4.983896 4.609469 13 H 1.089820 5.923094 2.479426 4.305736 5.344390 14 H 4.072739 4.927744 5.927231 5.554549 3.840596 15 S 4.745832 3.605225 5.938020 4.907638 2.805177 16 O 6.011164 4.663332 7.347049 6.265245 3.879322 17 O 4.693440 2.071347 5.330718 3.745495 1.555409 18 H 4.917558 1.813702 5.533853 3.664046 1.098197 19 H 4.575377 3.758931 5.990368 4.931026 2.693919 11 12 13 14 15 11 C 0.000000 12 H 2.741174 0.000000 13 H 4.651547 2.484827 0.000000 14 H 1.090654 2.472581 4.772515 0.000000 15 S 2.055203 4.122036 5.626343 2.610742 0.000000 16 O 2.752112 5.010145 6.844545 2.951941 1.446545 17 O 2.701763 4.738428 5.704243 3.646407 1.614639 18 H 2.696083 4.926795 5.997525 3.738834 3.059267 19 H 1.094391 3.634306 5.505433 1.763504 2.543737 16 17 18 19 16 O 0.000000 17 O 2.737709 0.000000 18 H 3.785712 2.128020 0.000000 19 H 2.899492 2.908011 2.203128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428988 0.7158858 0.6031276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5632300990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527593740506E-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=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174000 -0.001941191 0.002510543 2 6 0.003478173 0.000179792 0.003654718 3 6 0.002803221 -0.002082956 -0.008918707 4 6 0.001517802 -0.001600936 -0.008817357 5 6 0.001705847 0.000535658 0.002956324 6 6 -0.001964083 0.001901457 0.001396978 7 1 0.000945668 -0.000350247 -0.001156607 8 1 0.000132201 0.000211261 0.000154080 9 1 0.000204498 -0.000027169 0.000225171 10 6 0.025693710 -0.008750244 -0.023633523 11 6 0.017319787 0.007503752 -0.021646514 12 1 -0.000096942 -0.000004979 0.000134338 13 1 0.000080661 -0.000042213 0.000085676 14 1 0.001025874 0.000365646 -0.001698850 15 16 -0.026859018 -0.021699020 0.026676036 16 8 -0.001313030 0.005931562 0.003766101 17 8 -0.022760480 0.020146103 0.024192439 18 1 -0.001054416 0.000582037 0.000042133 19 1 -0.000685474 -0.000858312 0.000077023 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859018 RMS 0.010108951 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002961466 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 3.23106 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059460 0.253544 -0.563091 2 6 0 -2.146146 1.196358 -0.101217 3 6 0 -0.933206 0.778051 0.480651 4 6 0 -0.647682 -0.597608 0.613585 5 6 0 -1.597247 -1.542488 0.165478 6 6 0 -2.780028 -1.118632 -0.428684 7 1 0 0.042413 2.745575 0.398288 8 1 0 -3.985811 0.570662 -1.037765 9 1 0 -2.351658 2.259715 -0.216869 10 6 0 0.227750 1.694407 0.668091 11 6 0 0.724614 -0.984953 0.963522 12 1 0 -1.383226 -2.605021 0.263340 13 1 0 -3.496164 -1.850240 -0.802035 14 1 0 0.911396 -2.059518 1.020026 15 16 0 1.870901 -0.213620 -0.518344 16 8 0 3.204292 -0.626929 -0.132630 17 8 0 1.247064 1.285612 -0.379104 18 1 0 0.729538 1.626998 1.644726 19 1 0 1.120562 -0.539192 1.883261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391535 0.000000 3 C 2.425997 1.408820 0.000000 4 C 2.815262 2.444309 1.411252 0.000000 5 C 2.427882 2.806010 2.434171 1.412541 0.000000 6 C 1.406774 2.422441 2.799116 2.429957 1.389839 7 H 4.093420 2.727521 2.197673 3.420447 4.596757 8 H 1.088120 2.157078 3.415698 3.903193 3.408582 9 H 2.155360 1.089192 2.166534 3.428919 3.895135 10 C 3.794423 2.544655 1.490859 2.454116 3.749763 11 C 4.264228 3.759395 2.467735 1.468227 2.517689 12 H 3.415281 3.894281 3.419783 2.166426 1.088282 13 H 2.161877 3.405210 3.888695 3.418613 2.153294 14 H 4.860475 4.605049 3.427138 2.175569 2.700160 15 S 4.952646 4.277698 3.137581 2.787826 3.776448 16 O 6.339962 5.652659 4.412366 3.923698 4.897132 17 O 4.432287 3.405740 2.397993 2.849914 4.047817 18 H 4.595361 3.391655 2.200114 2.812270 4.200923 19 H 4.907714 4.197817 2.814322 2.177654 3.368066 6 7 8 9 10 6 C 0.000000 7 H 4.856146 0.000000 8 H 2.163008 4.797821 0.000000 9 H 3.411978 2.519137 2.489424 0.000000 10 C 4.261787 1.100954 4.682611 2.784972 0.000000 11 C 3.773410 3.834284 5.349130 4.624353 2.741008 12 H 2.153904 5.538911 4.307120 4.983384 4.609137 13 H 1.089721 5.923159 2.481146 4.306280 5.347273 14 H 4.075615 4.922460 5.927477 5.552765 3.831864 15 S 4.739011 3.597280 5.931777 4.902884 2.783548 16 O 6.011781 4.653294 7.345139 6.261660 3.858699 17 O 4.690450 2.046220 5.322403 3.731755 1.517475 18 H 4.914730 1.810239 5.526855 3.655083 1.100069 19 H 4.571153 3.762612 5.986586 4.929578 2.694943 11 12 13 14 15 11 C 0.000000 12 H 2.749157 0.000000 13 H 4.656273 2.483792 0.000000 14 H 1.092140 2.476982 4.773918 0.000000 15 S 2.026045 4.113292 5.618220 2.587387 0.000000 16 O 2.734691 5.011483 6.844027 2.939098 1.448285 17 O 2.689064 4.740062 5.701811 3.641446 1.629803 18 H 2.699325 4.927675 5.994530 3.743491 3.060957 19 H 1.096082 3.627774 5.499438 1.760771 2.537067 16 17 18 19 16 O 0.000000 17 O 2.747600 0.000000 18 H 3.789933 2.116663 0.000000 19 H 2.900594 2.909331 2.214087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531736 0.7182540 0.6039522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8587727212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574380117448E-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=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046871 -0.001298136 0.002727551 2 6 0.002968624 0.000171668 0.003119093 3 6 0.003474559 -0.001633628 -0.008612708 4 6 0.002644707 -0.001611787 -0.008867621 5 6 0.001408896 0.000136556 0.002425507 6 6 -0.001586426 0.001414991 0.001798250 7 1 0.000605517 -0.000185058 -0.000845352 8 1 0.000103808 0.000189611 0.000206477 9 1 0.000166263 -0.000012867 0.000266601 10 6 0.018394557 -0.005816695 -0.017520074 11 6 0.014915459 0.006183060 -0.019759162 12 1 -0.000117610 -0.000029890 0.000173944 13 1 0.000033523 -0.000025213 0.000148204 14 1 0.000972838 0.000284767 -0.001625892 15 16 -0.025846712 -0.020578904 0.024891214 16 8 -0.001851528 0.006558887 0.003803499 17 8 -0.014940208 0.016543138 0.017887019 18 1 -0.000827467 0.000484247 -0.000069499 19 1 -0.000471927 -0.000774748 -0.000147052 ------------------------------------------------------------------- Cartesian Forces: Max 0.025846712 RMS 0.008529031 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 = 0.000006461 at pt 29 Maximum DWI gradient std dev = 0.003691653 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 3.50002 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059453 0.252684 -0.560689 2 6 0 -2.143846 1.196489 -0.098834 3 6 0 -0.930088 0.776773 0.473538 4 6 0 -0.645075 -0.598913 0.606025 5 6 0 -1.596139 -1.542522 0.167278 6 6 0 -2.781211 -1.117615 -0.426973 7 1 0 0.046882 2.744337 0.391329 8 1 0 -3.984994 0.572428 -1.035349 9 1 0 -2.350216 2.259664 -0.213950 10 6 0 0.240265 1.690836 0.655811 11 6 0 0.736146 -0.980426 0.947708 12 1 0 -1.384472 -2.605457 0.265315 13 1 0 -3.496129 -1.850391 -0.800114 14 1 0 0.920644 -2.057126 1.004239 15 16 0 1.862907 -0.219955 -0.510832 16 8 0 3.202955 -0.622544 -0.130165 17 8 0 1.240101 1.294953 -0.369750 18 1 0 0.722588 1.631409 1.644519 19 1 0 1.117024 -0.546387 1.881541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393705 0.000000 3 C 2.424560 1.406051 0.000000 4 C 2.813478 2.442664 1.411133 0.000000 5 C 2.427753 2.805883 2.432396 1.409759 0.000000 6 C 1.404641 2.422599 2.797549 2.428829 1.392147 7 H 4.094385 2.726790 2.198302 3.420850 4.596398 8 H 1.088193 2.157855 3.413348 3.901436 3.409685 9 H 2.156668 1.089120 2.165264 3.428021 3.894944 10 C 3.799512 2.549088 1.496148 2.455454 3.750420 11 C 4.266426 3.758798 2.467574 1.473116 2.522811 12 H 3.414208 3.894105 3.418963 2.165413 1.088231 13 H 2.161234 3.406456 3.886997 3.416421 2.154203 14 H 4.860596 4.603681 3.426053 2.176336 2.701763 15 S 4.945251 4.269676 3.124624 2.771453 3.764840 16 O 6.337912 5.647844 4.405064 3.917891 4.895522 17 O 4.428199 3.396202 2.385239 2.844776 4.047706 18 H 4.589952 3.383028 2.198394 2.814837 4.199116 19 H 4.903668 4.194374 2.814941 2.175935 3.360393 6 7 8 9 10 6 C 0.000000 7 H 4.856171 0.000000 8 H 2.162281 4.796730 0.000000 9 H 3.411326 2.519394 2.488767 0.000000 10 C 4.264872 1.103273 4.686541 2.791172 0.000000 11 C 3.778937 3.828643 5.350984 4.623123 2.732534 12 H 2.154952 5.539400 4.307366 4.983148 4.609815 13 H 1.089634 5.923174 2.482816 4.306885 5.349826 14 H 4.078576 4.918654 5.927880 5.551323 3.825119 15 S 4.730820 3.591500 5.924605 4.897658 2.764986 16 O 6.011940 4.644205 7.342610 6.257144 3.840185 17 O 4.689851 2.025766 5.316642 3.720929 1.485992 18 H 4.911702 1.807117 5.519462 3.645646 1.101685 19 H 4.566374 3.767599 5.982523 4.928160 2.697460 11 12 13 14 15 11 C 0.000000 12 H 2.757427 0.000000 13 H 4.660887 2.482813 0.000000 14 H 1.093854 2.481982 4.775596 0.000000 15 S 1.993802 4.103473 5.609035 2.560955 0.000000 16 O 2.715702 5.013265 6.843549 2.924694 1.450073 17 O 2.677129 4.743932 5.701778 3.636802 1.644001 18 H 2.703222 4.928786 5.991388 3.748929 3.061603 19 H 1.097954 3.620696 5.492984 1.757998 2.527123 16 17 18 19 16 O 0.000000 17 O 2.754449 0.000000 18 H 3.792364 2.106727 0.000000 19 H 2.898943 2.911013 2.225883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634338 0.7208349 0.6048093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1549395401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611780378181E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-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 0.000049246 -0.000713054 0.002876370 2 6 0.002411876 0.000126991 0.002460574 3 6 0.003787546 -0.001318559 -0.008001566 4 6 0.003453080 -0.001466212 -0.008771044 5 6 0.001175733 -0.000211525 0.001782798 6 6 -0.001182951 0.000956794 0.002196913 7 1 0.000277822 -0.000028622 -0.000538871 8 1 0.000060874 0.000156004 0.000268514 9 1 0.000120970 -0.000001585 0.000306058 10 6 0.010935661 -0.002579522 -0.011051556 11 6 0.011970185 0.004424575 -0.016970170 12 1 -0.000124710 -0.000048374 0.000211218 13 1 -0.000023471 -0.000005152 0.000228873 14 1 0.000838737 0.000167076 -0.001457533 15 16 -0.023737843 -0.018823498 0.021713091 16 8 -0.002320170 0.007090604 0.003867790 17 8 -0.006796104 0.012589704 0.011270860 18 1 -0.000613510 0.000384700 -0.000092050 19 1 -0.000282970 -0.000700345 -0.000300269 ------------------------------------------------------------------- Cartesian Forces: Max 0.023737843 RMS 0.006881338 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 = 0.000004924 at pt 33 Maximum DWI gradient std dev = 0.004425812 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26851 NET REACTION COORDINATE UP TO THIS POINT = 3.76853 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059380 0.252133 -0.557461 2 6 0 -2.141485 1.196600 -0.096513 3 6 0 -0.925901 0.775439 0.465153 4 6 0 -0.641059 -0.600384 0.596467 5 6 0 -1.594915 -1.542905 0.168848 6 6 0 -2.782324 -1.116765 -0.424340 7 1 0 0.048842 2.744614 0.385949 8 1 0 -3.984591 0.574201 -1.031357 9 1 0 -2.348970 2.259717 -0.209739 10 6 0 0.248958 1.689547 0.646522 11 6 0 0.747603 -0.976721 0.930782 12 1 0 -1.386062 -2.606215 0.268266 13 1 0 -3.496876 -1.850331 -0.796452 14 1 0 0.930278 -2.055719 0.986630 15 16 0 1.853655 -0.227299 -0.502717 16 8 0 3.200905 -0.616482 -0.126895 17 8 0 1.237348 1.303913 -0.362663 18 1 0 0.716017 1.635933 1.644115 19 1 0 1.114535 -0.554849 1.877986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395356 0.000000 3 C 2.423080 1.403742 0.000000 4 C 2.811869 2.441445 1.411123 0.000000 5 C 2.427827 2.806072 2.431069 1.407497 0.000000 6 C 1.402984 2.422768 2.796058 2.427697 1.394061 7 H 4.094328 2.725189 2.198647 3.421884 4.596944 8 H 1.088265 2.158321 3.411102 3.899829 3.410744 9 H 2.157773 1.089077 2.164183 3.427405 3.895108 10 C 3.802739 2.551336 1.499594 2.457319 3.751904 11 C 4.268262 3.758389 2.467284 1.477084 2.527548 12 H 3.413499 3.894243 3.418493 2.164741 1.088178 13 H 2.160758 3.407460 3.885386 3.414422 2.154940 14 H 4.860840 4.602880 3.425316 2.176999 2.703396 15 S 4.936675 4.260709 3.109371 2.751544 3.751594 16 O 6.334906 5.641748 4.395280 3.909500 4.893425 17 O 4.427872 3.390998 2.375754 2.841599 4.050752 18 H 4.584262 3.374629 2.196884 2.817860 4.197837 19 H 4.899406 4.191407 2.815873 2.174046 3.352392 6 7 8 9 10 6 C 0.000000 7 H 4.856163 0.000000 8 H 2.161777 4.794583 0.000000 9 H 3.410936 2.517831 2.488227 0.000000 10 C 4.267411 1.105039 4.688518 2.794192 0.000000 11 C 3.783695 3.825369 5.352476 4.622130 2.727349 12 H 2.155855 5.541134 4.307716 4.983270 4.611934 13 H 1.089573 5.923150 2.484230 4.307483 5.352025 14 H 4.081162 4.917412 5.928295 5.550473 3.821895 15 S 4.721186 3.588781 5.916669 4.892152 2.751382 16 O 6.011471 4.636321 7.339422 6.251439 3.824909 17 O 4.692680 2.012109 5.314910 3.714650 1.464269 18 H 4.908589 1.804793 5.511909 3.635936 1.102820 19 H 4.560917 3.774697 5.978303 4.927093 2.702414 11 12 13 14 15 11 C 0.000000 12 H 2.765267 0.000000 13 H 4.664989 2.482039 0.000000 14 H 1.095776 2.486870 4.777159 0.000000 15 S 1.959567 4.092606 5.598990 2.532568 0.000000 16 O 2.695763 5.015521 6.843314 2.909826 1.451822 17 O 2.667234 4.750731 5.705287 3.633457 1.656521 18 H 2.708469 4.930265 5.988227 3.755860 3.061820 19 H 1.099914 3.612794 5.485982 1.755299 2.514227 16 17 18 19 16 O 0.000000 17 O 2.756639 0.000000 18 H 3.792692 2.099805 0.000000 19 H 2.894181 2.913861 2.238982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730237 0.7235897 0.6056637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4294940516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640622641200E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067160 -0.000293492 0.002926456 2 6 0.001873215 0.000066107 0.001756376 3 6 0.003728639 -0.001053488 -0.007124600 4 6 0.003738796 -0.001221437 -0.008409133 5 6 0.001035339 -0.000457679 0.001067297 6 6 -0.000840090 0.000577354 0.002528104 7 1 0.000041147 0.000077702 -0.000304509 8 1 0.000005269 0.000112485 0.000333404 9 1 0.000073758 0.000004275 0.000328254 10 6 0.005189587 0.000018136 -0.005975958 11 6 0.008634586 0.002307376 -0.013305940 12 1 -0.000113500 -0.000056975 0.000229794 13 1 -0.000084896 0.000012153 0.000321581 14 1 0.000623211 0.000020204 -0.001195500 15 16 -0.020477851 -0.016364904 0.017109617 16 8 -0.002608336 0.007446623 0.003963570 17 8 -0.000287629 0.009144450 0.006160562 18 1 -0.000442027 0.000303728 -0.000063770 19 1 -0.000156378 -0.000642619 -0.000345605 ------------------------------------------------------------------- Cartesian Forces: Max 0.020477851 RMS 0.005427884 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 = 0.000002994 at pt 33 Maximum DWI gradient std dev = 0.004156664 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03663 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059340 0.251861 -0.553276 2 6 0 -2.139131 1.196666 -0.094481 3 6 0 -0.920763 0.774100 0.455641 4 6 0 -0.635875 -0.601919 0.584896 5 6 0 -1.593494 -1.543673 0.169844 6 6 0 -2.783392 -1.116136 -0.420555 7 1 0 0.048489 2.746371 0.381908 8 1 0 -3.985052 0.575730 -1.025126 9 1 0 -2.348108 2.259845 -0.204200 10 6 0 0.253920 1.690686 0.640136 11 6 0 0.757631 -0.975025 0.914476 12 1 0 -1.387781 -2.607276 0.272092 13 1 0 -3.498864 -1.850032 -0.790159 14 1 0 0.938591 -2.056375 0.968833 15 16 0 1.843655 -0.235324 -0.494941 16 8 0 3.198087 -0.608365 -0.122555 17 8 0 1.239317 1.312341 -0.357655 18 1 0 0.709778 1.640666 1.643787 19 1 0 1.112678 -0.565021 1.873468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396401 0.000000 3 C 2.421603 1.402004 0.000000 4 C 2.810260 2.440541 1.411134 0.000000 5 C 2.428076 2.806607 2.430292 1.405774 0.000000 6 C 1.401848 2.422901 2.794655 2.426351 1.395427 7 H 4.093379 2.722905 2.198804 3.423537 4.598430 8 H 1.088336 2.158492 3.409089 3.898207 3.411653 9 H 2.158635 1.089064 2.163363 3.426968 3.895651 10 C 3.804228 2.551551 1.501350 2.459843 3.754357 11 C 4.269522 3.758386 2.467180 1.479760 2.530934 12 H 3.413211 3.894724 3.418406 2.164408 1.088129 13 H 2.160382 3.408109 3.883902 3.412516 2.155434 14 H 4.860887 4.602747 3.425223 2.177565 2.704201 15 S 4.927486 4.251300 3.092661 2.729196 3.737340 16 O 6.330949 5.634254 4.382973 3.898691 4.890761 17 O 4.431856 3.390657 2.370043 2.840624 4.057079 18 H 4.578441 3.366748 2.195744 2.821564 4.197331 19 H 4.895112 4.189346 2.817510 2.172376 3.344168 6 7 8 9 10 6 C 0.000000 7 H 4.856177 0.000000 8 H 2.161459 4.791751 0.000000 9 H 3.410796 2.514738 2.487920 0.000000 10 C 4.269494 1.106053 4.688828 2.794172 0.000000 11 C 3.786960 3.825611 5.353498 4.621843 2.726721 12 H 2.156615 5.544048 4.308146 4.983768 4.615530 13 H 1.089546 5.923207 2.485138 4.307978 5.354047 14 H 4.082598 4.919668 5.928416 5.550509 3.823256 15 S 4.710724 3.589149 5.908699 4.886847 2.743205 16 O 6.010385 4.629115 7.335816 6.244484 3.812539 17 O 4.699324 2.005359 5.318096 3.713614 1.452494 18 H 4.905477 1.803393 5.504418 3.626169 1.103460 19 H 4.554737 3.784516 5.974111 4.926825 2.710496 11 12 13 14 15 11 C 0.000000 12 H 2.771226 0.000000 13 H 4.667887 2.481626 0.000000 14 H 1.097733 2.490170 4.777828 0.000000 15 S 1.926931 4.081259 5.589002 2.505594 0.000000 16 O 2.676882 5.018125 6.843726 2.897099 1.453381 17 O 2.661275 4.760423 5.712970 3.632940 1.667136 18 H 2.715884 4.932171 5.985126 3.765107 3.062545 19 H 1.101738 3.603818 5.478365 1.752942 2.500478 16 17 18 19 16 O 0.000000 17 O 2.753391 0.000000 18 H 3.790751 2.096182 0.000000 19 H 2.887026 2.918636 2.253916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810872 0.7263815 0.6064491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6591476005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662839587606E-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=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-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=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020195 -0.000092966 0.002885187 2 6 0.001445210 0.000016820 0.001119679 3 6 0.003401904 -0.000780152 -0.006148602 4 6 0.003409299 -0.000960346 -0.007641650 5 6 0.000944382 -0.000577577 0.000361055 6 6 -0.000664926 0.000300350 0.002707585 7 1 -0.000059501 0.000117747 -0.000192106 8 1 -0.000052488 0.000068554 0.000389967 9 1 0.000035918 0.000003177 0.000314728 10 6 0.002194644 0.001309823 -0.003281204 11 6 0.005344463 0.000169792 -0.009261691 12 1 -0.000085536 -0.000055133 0.000210135 13 1 -0.000140441 0.000021076 0.000405568 14 1 0.000366931 -0.000122389 -0.000884746 15 16 -0.016441260 -0.013344298 0.011740164 16 8 -0.002638286 0.007572211 0.004033766 17 8 0.003399836 0.006699826 0.003566948 18 1 -0.000327699 0.000250889 -0.000039817 19 1 -0.000112252 -0.000597405 -0.000284966 ------------------------------------------------------------------- Cartesian Forces: Max 0.016441260 RMS 0.004212673 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 = 0.000001735 at pt 33 Maximum DWI gradient std dev = 0.003465029 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26822 NET REACTION COORDINATE UP TO THIS POINT = 4.30485 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059544 0.251719 -0.548013 2 6 0 -2.136758 1.196681 -0.092931 3 6 0 -0.914881 0.772873 0.445159 4 6 0 -0.630245 -0.603462 0.571854 5 6 0 -1.591881 -1.544794 0.169902 6 6 0 -2.784653 -1.115753 -0.415537 7 1 0 0.047086 2.749013 0.377913 8 1 0 -3.986833 0.576854 -1.016048 9 1 0 -2.347634 2.259972 -0.197861 10 6 0 0.256825 1.693420 0.635155 11 6 0 0.764901 -0.976412 0.900709 12 1 0 -1.389291 -2.608566 0.276074 13 1 0 -3.502536 -1.849578 -0.780592 14 1 0 0.943801 -2.059973 0.952689 15 16 0 1.833657 -0.243470 -0.488593 16 8 0 3.194619 -0.597909 -0.116943 17 8 0 1.245310 1.320366 -0.353433 18 1 0 0.703607 1.645812 1.643400 19 1 0 1.110428 -0.577248 1.869379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396993 0.000000 3 C 2.420242 1.400763 0.000000 4 C 2.808368 2.439679 1.411158 0.000000 5 C 2.428352 2.807429 2.430159 1.404427 0.000000 6 C 1.401104 2.423054 2.793520 2.424635 1.396252 7 H 4.092061 2.720404 2.198870 3.425708 4.600680 8 H 1.088409 2.158497 3.407410 3.896314 3.412281 9 H 2.159283 1.089066 2.162804 3.426535 3.896492 10 C 3.804825 2.550705 1.502131 2.463040 3.757685 11 C 4.270068 3.758893 2.467628 1.481104 2.532105 12 H 3.413223 3.895482 3.418740 2.164274 1.088084 13 H 2.160042 3.408507 3.882740 3.410567 2.155674 14 H 4.860328 4.603146 3.425974 2.178091 2.703303 15 S 4.918553 4.242025 3.075598 2.706465 3.723086 16 O 6.326314 5.625363 4.368408 3.886394 4.887684 17 O 4.439778 3.394339 2.367260 2.841650 4.066038 18 H 4.572428 3.359202 2.194837 2.826059 4.197669 19 H 4.890771 4.188282 2.820125 2.171221 3.335692 6 7 8 9 10 6 C 0.000000 7 H 4.856410 0.000000 8 H 2.161195 4.788936 0.000000 9 H 3.410848 2.511048 2.487828 0.000000 10 C 4.271532 1.106544 4.688478 2.792508 0.000000 11 C 3.788304 3.829799 5.354023 4.622652 2.730689 12 H 2.157279 5.547721 4.308562 4.984546 4.620143 13 H 1.089550 5.923595 2.485468 4.308337 5.356301 14 H 4.082274 4.925526 5.927894 5.551507 3.828932 15 S 4.700532 3.591326 5.901631 4.882104 2.738750 16 O 6.009078 4.621010 7.332238 6.236233 3.800851 17 O 4.709472 2.002908 5.326085 3.717029 1.446920 18 H 4.902389 1.802645 5.496869 3.616284 1.103830 19 H 4.547800 3.797259 5.969901 4.927626 2.721742 11 12 13 14 15 11 C 0.000000 12 H 2.773921 0.000000 13 H 4.669069 2.481614 0.000000 14 H 1.099459 2.490398 4.776864 0.000000 15 S 1.899896 4.070110 5.580304 2.483711 0.000000 16 O 2.661281 5.020901 6.845363 2.889278 1.454637 17 O 2.660612 4.772202 5.724774 3.636420 1.676307 18 H 2.726061 4.934525 5.982067 3.777250 3.064604 19 H 1.103196 3.593532 5.469973 1.751159 2.488876 16 17 18 19 16 O 0.000000 17 O 2.745089 0.000000 18 H 3.786586 2.094445 0.000000 19 H 2.879193 2.925752 2.271248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872758 0.7290502 0.6071003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8359588212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680100906456E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -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=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.74D-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 -0.000195335 -0.000045406 0.002799305 2 6 0.001155718 -0.000016157 0.000599953 3 6 0.002946479 -0.000531872 -0.005229453 4 6 0.002635445 -0.000757826 -0.006448352 5 6 0.000791335 -0.000597313 -0.000244397 6 6 -0.000702572 0.000107148 0.002693180 7 1 -0.000057870 0.000108617 -0.000178259 8 1 -0.000099455 0.000036641 0.000429701 9 1 0.000017962 -0.000002604 0.000259158 10 6 0.001182420 0.001511657 -0.002292085 11 6 0.002636757 -0.001491118 -0.005675588 12 1 -0.000051552 -0.000047785 0.000147008 13 1 -0.000181354 0.000023223 0.000454316 14 1 0.000137218 -0.000218828 -0.000596874 15 16 -0.012314707 -0.010179854 0.006792214 16 8 -0.002424086 0.007463906 0.003981593 17 8 0.004905226 0.004971889 0.002727563 18 1 -0.000257887 0.000214105 -0.000038516 19 1 -0.000123742 -0.000548423 -0.000180469 ------------------------------------------------------------------- Cartesian Forces: Max 0.012314707 RMS 0.003219046 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 = 0.000001000 at pt 33 Maximum DWI gradient std dev = 0.003493015 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.57311 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060282 0.251581 -0.541568 2 6 0 -2.134304 1.196632 -0.092054 3 6 0 -0.908543 0.771794 0.433916 4 6 0 -0.625105 -0.605056 0.558453 5 6 0 -1.590341 -1.546193 0.168772 6 6 0 -2.786554 -1.115628 -0.409427 7 1 0 0.046047 2.751714 0.372560 8 1 0 -3.990245 0.577663 -1.003781 9 1 0 -2.347232 2.260011 -0.191867 10 6 0 0.259267 1.696611 0.630207 11 6 0 0.768799 -0.981087 0.890454 12 1 0 -1.390360 -2.610017 0.278935 13 1 0 -3.508184 -1.849059 -0.767883 14 1 0 0.945086 -2.066514 0.939251 15 16 0 1.824415 -0.251134 -0.484328 16 8 0 3.190805 -0.585062 -0.110078 17 8 0 1.254424 1.327837 -0.348888 18 1 0 0.697317 1.651327 1.642699 19 1 0 1.106981 -0.591285 1.866598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397361 0.000000 3 C 2.419126 1.399865 0.000000 4 C 2.806057 2.438631 1.411227 0.000000 5 C 2.428436 2.808383 2.430681 1.403307 0.000000 6 C 1.400588 2.423366 2.792940 2.422672 1.396649 7 H 4.090914 2.718102 2.198884 3.428251 4.603400 8 H 1.088487 2.158445 3.406104 3.894043 3.412505 9 H 2.159751 1.089072 2.162457 3.425976 3.897452 10 C 3.805335 2.549672 1.502531 2.466766 3.761615 11 C 4.269897 3.759760 2.468703 1.481416 2.530950 12 H 3.413298 3.896365 3.419475 2.164166 1.088049 13 H 2.159750 3.408888 3.882180 3.408644 2.155731 14 H 4.858946 4.603733 3.427433 2.178616 2.700511 15 S 4.910831 4.233363 3.059185 2.685666 3.710023 16 O 6.321569 5.615296 4.352200 3.874081 4.884760 17 O 4.451083 3.400979 2.366516 2.844639 4.076850 18 H 4.566165 3.351745 2.193974 2.831193 4.198806 19 H 4.886283 4.187946 2.823632 2.170611 3.327161 6 7 8 9 10 6 C 0.000000 7 H 4.857105 0.000000 8 H 2.160871 4.786697 0.000000 9 H 3.411052 2.507615 2.487768 0.000000 10 C 4.273939 1.106836 4.688317 2.790531 0.000000 11 C 3.787919 3.837237 5.354095 4.624477 2.738142 12 H 2.157869 5.551593 4.308836 4.985422 4.625117 13 H 1.089569 5.924549 2.485359 4.308603 5.359116 14 H 4.080227 4.934037 5.926596 5.553162 3.837573 15 S 4.691907 3.593597 5.896356 4.877912 2.735980 16 O 6.008322 4.610479 7.329265 6.226635 3.787871 17 O 4.722679 2.002021 5.338371 3.723645 1.443939 18 H 4.899451 1.802292 5.489067 3.606302 1.104119 19 H 4.540357 3.812266 5.965503 4.929377 2.735279 11 12 13 14 15 11 C 0.000000 12 H 2.772965 0.000000 13 H 4.668624 2.481948 0.000000 14 H 1.100731 2.487111 4.774224 0.000000 15 S 1.880739 4.059764 5.574081 2.468886 0.000000 16 O 2.650285 5.023828 6.848858 2.887740 1.455539 17 O 2.665132 4.784949 5.740267 3.643708 1.684156 18 H 2.738719 4.937337 5.979118 3.791908 3.068215 19 H 1.104160 3.582270 5.460974 1.749994 2.481384 16 17 18 19 16 O 0.000000 17 O 2.732358 0.000000 18 H 3.780363 2.093187 0.000000 19 H 2.872214 2.934817 2.290691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919179 0.7313941 0.6075460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9610047444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000213 -0.000132 0.000111 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693733477851E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-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 -0.000419928 -0.000039372 0.002698584 2 6 0.000961744 -0.000050044 0.000184433 3 6 0.002450873 -0.000381165 -0.004408205 4 6 0.001748088 -0.000647656 -0.005046195 5 6 0.000512366 -0.000560893 -0.000666503 6 6 -0.000898035 -0.000014316 0.002516252 7 1 -0.000017559 0.000074731 -0.000199615 8 1 -0.000129119 0.000022797 0.000449124 9 1 0.000021536 -0.000007986 0.000173922 10 6 0.000967121 0.001188524 -0.001981423 11 6 0.000864591 -0.002329529 -0.003231083 12 1 -0.000026715 -0.000042064 0.000059683 13 1 -0.000203992 0.000025134 0.000454509 14 1 -0.000014045 -0.000250135 -0.000388442 15 16 -0.008731335 -0.007398282 0.003275175 16 8 -0.002034567 0.007133008 0.003757272 17 8 0.005301243 0.003580823 0.002498960 18 1 -0.000211913 0.000177355 -0.000048362 19 1 -0.000140351 -0.000480929 -0.000098086 ------------------------------------------------------------------- Cartesian Forces: Max 0.008731335 RMS 0.002488924 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 = 0.000000438 at pt 33 Maximum DWI gradient std dev = 0.003270930 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.84140 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061850 0.251460 -0.533978 2 6 0 -2.131776 1.196472 -0.092025 3 6 0 -0.902173 0.770734 0.422347 4 6 0 -0.621163 -0.606821 0.545901 5 6 0 -1.589357 -1.547768 0.166515 6 6 0 -2.789538 -1.115707 -0.402571 7 1 0 0.046131 2.753759 0.365316 8 1 0 -3.995344 0.578492 -0.988531 9 1 0 -2.346354 2.259917 -0.187583 10 6 0 0.261942 1.699355 0.624751 11 6 0 0.769798 -0.988062 0.883154 12 1 0 -1.391127 -2.611601 0.279526 13 1 0 -3.515776 -1.848447 -0.753087 14 1 0 0.943111 -2.074925 0.928296 15 16 0 1.816508 -0.257899 -0.481995 16 8 0 3.187115 -0.570241 -0.102289 17 8 0 1.265807 1.334288 -0.343712 18 1 0 0.690947 1.656770 1.641537 19 1 0 1.102430 -0.606081 1.864884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397645 0.000000 3 C 2.418348 1.399197 0.000000 4 C 2.803523 2.437369 1.411343 0.000000 5 C 2.428198 2.809255 2.431691 1.402396 0.000000 6 C 1.400202 2.423894 2.793080 2.420829 1.396771 7 H 4.090205 2.716170 2.198845 3.430945 4.606243 8 H 1.088568 2.158358 3.405178 3.891600 3.412314 9 H 2.160052 1.089077 2.162253 3.425269 3.898319 10 C 3.806133 2.548831 1.502820 2.470736 3.765779 11 C 4.269215 3.760624 2.470060 1.481167 2.528330 12 H 3.413242 3.897183 3.420477 2.164011 1.088029 13 H 2.159552 3.409398 3.882354 3.407021 2.155729 14 H 4.856956 4.604131 3.429115 2.179107 2.696590 15 S 4.905153 4.225662 3.044199 2.668437 3.699222 16 O 6.317524 5.604639 4.335405 3.863220 4.882878 17 O 4.465124 3.409678 2.367399 2.849556 4.088831 18 H 4.559742 3.344379 2.193061 2.836528 4.200540 19 H 4.881716 4.187933 2.827538 2.170366 3.319179 6 7 8 9 10 6 C 0.000000 7 H 4.858336 0.000000 8 H 2.160470 4.785207 0.000000 9 H 3.411374 2.504708 2.487544 0.000000 10 C 4.276855 1.107090 4.688656 2.788785 0.000000 11 C 3.786588 3.846176 5.353866 4.626688 2.747162 12 H 2.158357 5.555192 4.308899 4.986214 4.629920 13 H 1.089583 5.926070 2.485046 4.308828 5.362508 14 H 4.077250 4.943450 5.924794 5.554873 3.847248 15 S 4.685915 3.594753 5.893535 4.873960 2.733570 16 O 6.009000 4.597108 7.327533 6.215814 3.773101 17 O 4.738328 2.001306 5.354132 3.732140 1.441854 18 H 4.896813 1.802197 5.480991 3.596479 1.104406 19 H 4.533044 3.827923 5.960914 4.931600 2.749434 11 12 13 14 15 11 C 0.000000 12 H 2.769448 0.000000 13 H 4.667300 2.482504 0.000000 14 H 1.101520 2.481449 4.770746 0.000000 15 S 1.868790 4.050772 5.571049 2.460351 0.000000 16 O 2.643690 5.027249 6.854641 2.891666 1.456124 17 O 2.672926 4.797683 5.758552 3.653063 1.690400 18 H 2.752544 4.940556 5.976394 3.807603 3.072822 19 H 1.104694 3.571177 5.452071 1.749309 2.477697 16 17 18 19 16 O 0.000000 17 O 2.716052 0.000000 18 H 3.772448 2.091812 0.000000 19 H 2.866525 2.944422 2.310778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959476 0.7332126 0.6077206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0419559569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704835483352E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-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=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000648493 -0.000007925 0.002574372 2 6 0.000808415 -0.000091739 -0.000133878 3 6 0.001966014 -0.000341980 -0.003678401 4 6 0.001012079 -0.000611901 -0.003778992 5 6 0.000159525 -0.000500573 -0.000870795 6 6 -0.001134640 -0.000058506 0.002264900 7 1 0.000018215 0.000036580 -0.000212604 8 1 -0.000142613 0.000023329 0.000448034 9 1 0.000037326 -0.000009676 0.000083798 10 6 0.000907193 0.000745965 -0.001821866 11 6 -0.000028277 -0.002430802 -0.001966672 12 1 -0.000020194 -0.000039983 -0.000018931 13 1 -0.000210968 0.000029455 0.000418064 14 1 -0.000081570 -0.000232987 -0.000268286 15 16 -0.005928355 -0.005296105 0.001352679 16 8 -0.001551449 0.006606372 0.003405560 17 8 0.005153329 0.002442445 0.002321534 18 1 -0.000177960 0.000137521 -0.000059209 19 1 -0.000137576 -0.000399490 -0.000059306 ------------------------------------------------------------------- Cartesian Forces: Max 0.006606372 RMS 0.001983725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003180600 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26860 NET REACTION COORDINATE UP TO THIS POINT = 5.11001 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064459 0.251482 -0.525378 2 6 0 -2.129241 1.196164 -0.092894 3 6 0 -0.896134 0.769478 0.410819 4 6 0 -0.618582 -0.608891 0.534642 5 6 0 -1.589354 -1.549429 0.163457 6 6 0 -2.793859 -1.115832 -0.395220 7 1 0 0.047305 2.754793 0.356462 8 1 0 -4.002011 0.579715 -0.970817 9 1 0 -2.344574 2.259705 -0.185816 10 6 0 0.264879 1.701197 0.618753 11 6 0 0.768967 -0.996000 0.877368 12 1 0 -1.392110 -2.613324 0.277604 13 1 0 -3.525102 -1.847605 -0.737254 14 1 0 0.939297 -2.083939 0.918711 15 16 0 1.810206 -0.263713 -0.480914 16 8 0 3.184009 -0.554046 -0.093929 17 8 0 1.278607 1.339440 -0.338061 18 1 0 0.684536 1.661682 1.639884 19 1 0 1.097311 -0.620614 1.863405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397891 0.000000 3 C 2.417937 1.398693 0.000000 4 C 2.801107 2.436004 1.411477 0.000000 5 C 2.427696 2.809889 2.432914 1.401709 0.000000 6 C 1.399898 2.424550 2.793824 2.419393 1.396767 7 H 4.089900 2.714516 2.198751 3.433587 4.608929 8 H 1.088649 2.158245 3.404614 3.889317 3.411854 9 H 2.160207 1.089092 2.162112 3.424464 3.898955 10 C 3.807256 2.548198 1.503093 2.474688 3.769886 11 C 4.268380 3.761197 2.471263 1.480745 2.525397 12 H 3.413011 3.897798 3.421562 2.163831 1.088029 13 H 2.159456 3.410008 3.883126 3.405876 2.155762 14 H 4.854858 4.604166 3.430561 2.179509 2.692617 15 S 4.902016 4.219128 3.030997 2.655092 3.691244 16 O 6.314933 5.594092 4.319034 3.854583 4.882830 17 O 4.481179 3.419659 2.369637 2.856034 4.101498 18 H 4.553239 3.337150 2.192064 2.841686 4.202576 19 H 4.877209 4.187891 2.831287 2.170262 3.312203 6 7 8 9 10 6 C 0.000000 7 H 4.859936 0.000000 8 H 2.160052 4.784307 0.000000 9 H 3.411738 2.502052 2.487104 0.000000 10 C 4.280148 1.107339 4.689435 2.787205 0.000000 11 C 3.785177 3.854944 5.353587 4.628619 2.756058 12 H 2.158720 5.558310 4.308786 4.986818 4.634337 13 H 1.089585 5.927931 2.484728 4.309028 5.366256 14 H 4.074321 4.952282 5.922997 5.556171 3.856432 15 S 4.683039 3.594495 5.893491 4.870002 2.730965 16 O 6.011762 4.581505 7.327567 6.204102 3.757041 17 O 4.755692 2.000423 5.372382 3.741325 1.440140 18 H 4.894432 1.802256 5.472672 3.586965 1.104709 19 H 4.526349 3.842755 5.956231 4.933774 2.762772 11 12 13 14 15 11 C 0.000000 12 H 2.765087 0.000000 13 H 4.665969 2.483127 0.000000 14 H 1.101967 2.475222 4.767487 0.000000 15 S 1.861546 4.043618 5.571350 2.455740 0.000000 16 O 2.640297 5.031851 6.862896 2.899094 1.456499 17 O 2.681657 4.810002 5.778602 3.662531 1.695023 18 H 2.766195 4.944081 5.973854 3.822914 3.077672 19 H 1.104986 3.561302 5.443863 1.748924 2.476173 16 17 18 19 16 O 0.000000 17 O 2.697304 0.000000 18 H 3.763366 2.090221 0.000000 19 H 2.861800 2.953157 2.330069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004022 0.7343998 0.6075820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0902505221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000320 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714099126538E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835172 0.000056094 0.002408755 2 6 0.000659763 -0.000127491 -0.000348333 3 6 0.001523131 -0.000365224 -0.003049303 4 6 0.000504585 -0.000609119 -0.002842560 5 6 -0.000175326 -0.000430560 -0.000896069 6 6 -0.001321933 -0.000035967 0.002020351 7 1 0.000036232 0.000005130 -0.000207340 8 1 -0.000143673 0.000030332 0.000429035 9 1 0.000052548 -0.000008871 0.000010830 10 6 0.000813170 0.000362820 -0.001662992 11 6 -0.000369619 -0.002156520 -0.001439840 12 1 -0.000029404 -0.000037917 -0.000067911 13 1 -0.000208336 0.000034965 0.000369531 14 1 -0.000095717 -0.000196550 -0.000207708 15 16 -0.003762612 -0.003807787 0.000508633 16 8 -0.001045875 0.005930388 0.003011142 17 8 0.004673116 0.001577422 0.002080602 18 1 -0.000151988 0.000099675 -0.000066769 19 1 -0.000122891 -0.000320820 -0.000050052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930388 RMS 0.001613496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003652631 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 5.37887 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068195 0.251797 -0.515936 2 6 0 -2.126827 1.195717 -0.094575 3 6 0 -0.890651 0.767863 0.399463 4 6 0 -0.617172 -0.611349 0.524385 5 6 0 -1.590562 -1.551110 0.159981 6 6 0 -2.799597 -1.115811 -0.387401 7 1 0 0.049141 2.754775 0.346542 8 1 0 -4.010057 0.581580 -0.951196 9 1 0 -2.341835 2.259434 -0.186581 10 6 0 0.267848 1.702035 0.612329 11 6 0 0.767202 -1.004061 0.871876 12 1 0 -1.393909 -2.615169 0.273736 13 1 0 -3.536026 -1.846375 -0.720762 14 1 0 0.934777 -2.092826 0.909408 15 16 0 1.805674 -0.268681 -0.480448 16 8 0 3.181857 -0.537047 -0.085180 17 8 0 1.292004 1.343302 -0.332189 18 1 0 0.678015 1.665805 1.637769 19 1 0 1.091928 -0.634461 1.861512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398107 0.000000 3 C 2.417846 1.398307 0.000000 4 C 2.799072 2.434678 1.411603 0.000000 5 C 2.427084 2.810238 2.434104 1.401223 0.000000 6 C 1.399649 2.425186 2.794899 2.418432 1.396739 7 H 4.089811 2.712948 2.198597 3.436043 4.611299 8 H 1.088721 2.158129 3.404361 3.887427 3.411311 9 H 2.160251 1.089123 2.161982 3.423643 3.899329 10 C 3.808590 2.547654 1.503366 2.478456 3.773759 11 C 4.267725 3.761443 2.472118 1.480360 2.522916 12 H 3.412669 3.898163 3.422570 2.163664 1.088042 13 H 2.159432 3.410612 3.884219 3.405200 2.155858 14 H 4.853106 4.603902 3.431585 2.179807 2.689318 15 S 4.901709 4.214015 3.019741 2.645240 3.686352 16 O 6.314347 5.584325 4.303835 3.848339 4.885121 17 O 4.498497 3.430254 2.372852 2.863448 4.114490 18 H 4.546642 3.330035 2.190985 2.846500 4.204621 19 H 4.872816 4.187626 2.834558 2.170130 3.306237 6 7 8 9 10 6 C 0.000000 7 H 4.861627 0.000000 8 H 2.159680 4.783722 0.000000 9 H 3.412060 2.499270 2.486523 0.000000 10 C 4.283566 1.107581 4.690470 2.785570 0.000000 11 C 3.784220 3.862698 5.353509 4.629994 2.763997 12 H 2.158966 5.560935 4.308584 4.987205 4.638355 13 H 1.089579 5.929852 2.484507 4.309189 5.370085 14 H 4.072078 4.959879 5.921628 5.556937 3.864456 15 S 4.683461 3.593133 5.896378 4.866164 2.728148 16 O 6.016984 4.564688 7.329730 6.192073 3.740515 17 O 4.774042 1.999409 5.392146 3.750371 1.438644 18 H 4.892084 1.802389 5.464092 3.577729 1.105024 19 H 4.520318 3.856094 5.951499 4.935590 2.774668 11 12 13 14 15 11 C 0.000000 12 H 2.761131 0.000000 13 H 4.665165 2.483694 0.000000 14 H 1.102224 2.469757 4.765110 0.000000 15 S 1.856876 4.038828 5.575000 2.453094 0.000000 16 O 2.639056 5.038358 6.873737 2.908440 1.456756 17 O 2.689852 4.821905 5.799560 3.670987 1.698330 18 H 2.778981 4.947747 5.971283 3.837153 3.082320 19 H 1.105184 3.552974 5.436436 1.748721 2.475481 16 17 18 19 16 O 0.000000 17 O 2.677363 0.000000 18 H 3.753710 2.088475 0.000000 19 H 2.857779 2.960389 2.347895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059211 0.7349191 0.6070985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134866947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721899910199E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952381 0.000133557 0.002200026 2 6 0.000502441 -0.000143656 -0.000460764 3 6 0.001138112 -0.000399211 -0.002532315 4 6 0.000192340 -0.000606181 -0.002230643 5 6 -0.000439490 -0.000356378 -0.000812508 6 6 -0.001428741 0.000023153 0.001819305 7 1 0.000039268 -0.000016392 -0.000188820 8 1 -0.000135587 0.000037823 0.000396367 9 1 0.000059486 -0.000007880 -0.000035149 10 6 0.000666327 0.000086404 -0.001482895 11 6 -0.000447232 -0.001794654 -0.001249347 12 1 -0.000046003 -0.000033685 -0.000086302 13 1 -0.000200327 0.000040646 0.000326248 14 1 -0.000087176 -0.000159345 -0.000178126 15 16 -0.002041289 -0.002732963 0.000211584 16 8 -0.000570192 0.005157256 0.002638741 17 8 0.003990364 0.000960556 0.001787210 18 1 -0.000132332 0.000067469 -0.000070017 19 1 -0.000107588 -0.000256519 -0.000052596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005157256 RMS 0.001321999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004433486 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 5.64783 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073036 0.252517 -0.505841 2 6 0 -2.124708 1.195191 -0.096875 3 6 0 -0.885864 0.765828 0.388248 4 6 0 -0.616651 -0.614205 0.514578 5 6 0 -1.593055 -1.552748 0.156413 6 6 0 -2.806733 -1.115482 -0.378993 7 1 0 0.051172 2.753825 0.336076 8 1 0 -4.019253 0.584192 -0.930228 9 1 0 -2.338402 2.259177 -0.189338 10 6 0 0.270558 1.701944 0.605625 11 6 0 0.765031 -1.011938 0.865928 12 1 0 -1.396987 -2.617081 0.268781 13 1 0 -3.548508 -1.844640 -0.703437 14 1 0 0.930140 -2.101364 0.899569 15 16 0 1.803107 -0.272863 -0.480189 16 8 0 3.180934 -0.519807 -0.076057 17 8 0 1.305223 1.345999 -0.326370 18 1 0 0.671256 1.669018 1.635252 19 1 0 1.086303 -0.647717 1.858878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.417976 1.398010 0.000000 4 C 2.797551 2.433521 1.411710 0.000000 5 C 2.426501 2.810335 2.435090 1.400896 0.000000 6 C 1.399439 2.425688 2.796020 2.417893 1.396737 7 H 4.089749 2.711317 2.198384 3.438237 4.613278 8 H 1.088779 2.158031 3.404336 3.886042 3.410827 9 H 2.160220 1.089165 2.161843 3.422901 3.899470 10 C 3.809963 2.547077 1.503621 2.481930 3.777283 11 C 4.267477 3.761516 2.472667 1.480096 2.521202 12 H 3.412297 3.898295 3.423389 2.163528 1.088060 13 H 2.159441 3.411114 3.885357 3.404896 2.156001 14 H 4.851943 4.603507 3.432216 2.180005 2.686964 15 S 4.904432 4.210682 3.010586 2.638429 3.684737 16 O 6.316118 5.575975 4.290371 3.844401 4.889988 17 O 4.516311 3.440906 2.376581 2.871096 4.127448 18 H 4.539876 3.322978 2.189838 2.850915 4.206405 19 H 4.868512 4.187107 2.837305 2.169865 3.300973 6 7 8 9 10 6 C 0.000000 7 H 4.863176 0.000000 8 H 2.159389 4.783220 0.000000 9 H 3.412277 2.496157 2.485911 0.000000 10 C 4.286850 1.107809 4.691555 2.783729 0.000000 11 C 3.783920 3.869278 5.353801 4.630883 2.770815 12 H 2.159119 5.563122 4.308370 4.987387 4.641998 13 H 1.089572 5.931625 2.484404 4.309289 5.373748 14 H 4.070737 4.966182 5.920884 5.557284 3.871253 15 S 4.687310 3.591156 5.902284 4.862912 2.725355 16 O 6.024845 4.547739 7.334243 6.180506 3.724400 17 O 4.792686 1.998363 5.412489 3.758813 1.437304 18 H 4.889481 1.802545 5.455218 3.568677 1.105339 19 H 4.514709 3.867933 5.946714 4.936985 2.785137 11 12 13 14 15 11 C 0.000000 12 H 2.758150 0.000000 13 H 4.665075 2.484133 0.000000 14 H 1.102380 2.465640 4.763804 0.000000 15 S 1.853608 4.036944 5.582125 2.451371 0.000000 16 O 2.639340 5.047260 6.887248 2.918774 1.456953 17 O 2.696896 4.833441 5.820744 3.678033 1.700665 18 H 2.790730 4.951314 5.968389 3.850198 3.086596 19 H 1.105360 3.545918 5.429508 1.748642 2.474986 16 17 18 19 16 O 0.000000 17 O 2.657477 0.000000 18 H 3.744064 2.086676 0.000000 19 H 2.854437 2.966165 2.364219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127329 0.7347618 0.6062421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141920794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728480191564E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998947 0.000203683 0.001963837 2 6 0.000340442 -0.000139808 -0.000487538 3 6 0.000815000 -0.000416137 -0.002117647 4 6 0.000016096 -0.000586785 -0.001849569 5 6 -0.000619739 -0.000281757 -0.000680380 6 6 -0.001458477 0.000088677 0.001662723 7 1 0.000033850 -0.000028643 -0.000163857 8 1 -0.000121740 0.000042973 0.000355079 9 1 0.000057044 -0.000007438 -0.000055798 10 6 0.000492611 -0.000090617 -0.001292561 11 6 -0.000420129 -0.001469916 -0.001190951 12 1 -0.000062374 -0.000027879 -0.000083745 13 1 -0.000188343 0.000045858 0.000293321 14 1 -0.000072805 -0.000128100 -0.000164742 15 16 -0.000664377 -0.001913036 0.000150236 16 8 -0.000160592 0.004339204 0.002326282 17 8 0.003224697 0.000537908 0.001463092 18 1 -0.000116848 0.000041613 -0.000069609 19 1 -0.000095370 -0.000209799 -0.000058173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339204 RMS 0.001088351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005376448 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.91678 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078884 0.253692 -0.495295 2 6 0 -2.123081 1.194663 -0.099540 3 6 0 -0.881871 0.763401 0.377133 4 6 0 -0.616765 -0.617394 0.504736 5 6 0 -1.596792 -1.554282 0.152995 6 6 0 -2.815161 -1.114756 -0.369861 7 1 0 0.053025 2.752131 0.325516 8 1 0 -4.029332 0.587526 -0.908489 9 1 0 -2.334709 2.258995 -0.193312 10 6 0 0.272754 1.701061 0.598781 11 6 0 0.762737 -1.019585 0.859067 12 1 0 -1.401561 -2.618979 0.263525 13 1 0 -3.562476 -1.842354 -0.684950 14 1 0 0.925627 -2.109572 0.888500 15 16 0 1.802700 -0.276230 -0.479906 16 8 0 3.181409 -0.502946 -0.066446 17 8 0 1.317574 1.347684 -0.320925 18 1 0 0.664202 1.671253 1.632376 19 1 0 1.080389 -0.660754 1.855340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418222 1.397785 0.000000 4 C 2.796585 2.432630 1.411793 0.000000 5 C 2.426036 2.810240 2.435776 1.400690 0.000000 6 C 1.399263 2.425998 2.796978 2.417693 1.396777 7 H 4.089594 2.709578 2.198122 3.440121 4.614851 8 H 1.088819 2.157964 3.404448 3.885185 3.410476 9 H 2.160145 1.089212 2.161700 3.422312 3.899427 10 C 3.811214 2.546393 1.503827 2.485020 3.780368 11 C 4.267737 3.761617 2.473062 1.479977 2.520280 12 H 3.411959 3.898240 3.423957 2.163430 1.088077 13 H 2.159453 3.411456 3.886337 3.404863 2.156166 14 H 4.851392 4.603130 3.432567 2.180101 2.685499 15 S 4.910287 4.209508 3.003710 2.634336 3.686533 16 O 6.320418 5.569612 4.279094 3.842586 4.897414 17 O 4.533879 3.451163 2.380384 2.878352 4.139992 18 H 4.532897 3.315964 2.188647 2.854883 4.207700 19 H 4.864283 4.186448 2.839679 2.169410 3.296008 6 7 8 9 10 6 C 0.000000 7 H 4.864448 0.000000 8 H 2.159189 4.782669 0.000000 9 H 3.412360 2.492718 2.485364 0.000000 10 C 4.289792 1.108017 4.692523 2.781649 0.000000 11 C 3.784267 3.874817 5.354530 4.631497 2.776643 12 H 2.159197 5.564934 4.308187 4.987394 4.645264 13 H 1.089568 5.933142 2.484399 4.309313 5.377057 14 H 4.070212 4.971371 5.920737 5.557381 3.876996 15 S 4.694665 3.589016 5.911207 4.860829 2.722863 16 O 6.035332 4.531661 7.341183 6.170249 3.709508 17 O 4.810977 1.997358 5.432539 3.766423 1.436100 18 H 4.886387 1.802697 5.446075 3.559782 1.105640 19 H 4.509207 3.878610 5.941903 4.938097 2.794528 11 12 13 14 15 11 C 0.000000 12 H 2.756250 0.000000 13 H 4.665662 2.484413 0.000000 14 H 1.102483 2.462903 4.763425 0.000000 15 S 1.851203 4.038373 5.592844 2.450089 0.000000 16 O 2.640732 5.058665 6.903372 2.929457 1.457116 17 O 2.702626 4.844553 5.841553 3.683605 1.702269 18 H 2.801487 4.954516 5.964918 3.862167 3.090406 19 H 1.105542 3.539576 5.422679 1.748658 2.474463 16 17 18 19 16 O 0.000000 17 O 2.638840 0.000000 18 H 3.734899 2.084941 0.000000 19 H 2.851745 2.970894 2.379324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208066 0.7339413 0.6049978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0925419397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734045048845E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990464 0.000252772 0.001724615 2 6 0.000186382 -0.000123993 -0.000453004 3 6 0.000552471 -0.000408263 -0.001781199 4 6 -0.000076864 -0.000547795 -0.001604563 5 6 -0.000722091 -0.000210932 -0.000539855 6 6 -0.001425243 0.000140692 0.001535381 7 1 0.000025339 -0.000033722 -0.000137654 8 1 -0.000105789 0.000045036 0.000310617 9 1 0.000047989 -0.000007198 -0.000058578 10 6 0.000323905 -0.000191829 -0.001109154 11 6 -0.000359691 -0.001210161 -0.001183556 12 1 -0.000073939 -0.000021686 -0.000071057 13 1 -0.000172615 0.000049917 0.000268412 14 1 -0.000059162 -0.000103269 -0.000161076 15 16 0.000399824 -0.001263326 0.000170633 16 8 0.000159389 0.003529956 0.002094002 17 8 0.002479102 0.000260969 0.001127049 18 1 -0.000103017 0.000021626 -0.000066601 19 1 -0.000085527 -0.000178794 -0.000064412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529956 RMS 0.000907308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006389170 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.18568 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085571 0.255296 -0.484503 2 6 0 -2.122117 1.194193 -0.102281 3 6 0 -0.878743 0.760689 0.366176 4 6 0 -0.617321 -0.620789 0.494592 5 6 0 -1.601616 -1.555653 0.149897 6 6 0 -2.824660 -1.113627 -0.359976 7 1 0 0.054469 2.749906 0.315251 8 1 0 -4.040000 0.591448 -0.886551 9 1 0 -2.331218 2.258922 -0.197720 10 6 0 0.274285 1.699552 0.591926 11 6 0 0.760472 -1.027014 0.851007 12 1 0 -1.407567 -2.620777 0.258527 13 1 0 -3.577672 -1.839563 -0.665174 14 1 0 0.921317 -2.117507 0.875604 15 16 0 1.804539 -0.278707 -0.479505 16 8 0 3.183285 -0.487132 -0.056147 17 8 0 1.328497 1.348529 -0.316225 18 1 0 0.656967 1.672481 1.629165 19 1 0 1.074228 -0.673997 1.850801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418505 1.397626 0.000000 4 C 2.796142 2.432042 1.411847 0.000000 5 C 2.425720 2.810012 2.436137 1.400580 0.000000 6 C 1.399118 2.426109 2.797669 2.417751 1.396851 7 H 4.089320 2.707786 2.197831 3.441664 4.616037 8 H 1.088841 2.157928 3.404631 3.884817 3.410275 9 H 2.160049 1.089256 2.161565 3.421911 3.899248 10 C 3.812245 2.545595 1.503961 2.487653 3.782956 11 C 4.268484 3.761893 2.473453 1.479989 2.520016 12 H 3.411683 3.898046 3.424260 2.163370 1.088092 13 H 2.159453 3.411622 3.887057 3.405018 2.156326 14 H 4.851313 4.602837 3.432746 2.180079 2.684683 15 S 4.919183 4.210744 2.999254 2.632735 3.691698 16 O 6.327183 5.565634 4.270303 3.842628 4.907084 17 O 4.550546 3.460683 2.383933 2.884761 4.151759 18 H 4.525770 3.309074 2.187443 2.858348 4.208359 19 H 4.860161 4.185844 2.841924 2.168749 3.290978 6 7 8 9 10 6 C 0.000000 7 H 4.865408 0.000000 8 H 2.159077 4.782044 0.000000 9 H 3.412316 2.489118 2.484933 0.000000 10 C 4.292266 1.108202 4.693276 2.779403 0.000000 11 C 3.785123 3.879510 5.355657 4.632036 2.781666 12 H 2.159212 5.566417 4.308050 4.987259 4.648120 13 H 1.089567 5.934383 2.484465 4.309262 5.379889 14 H 4.070230 4.975654 5.921004 5.557350 3.881889 15 S 4.705407 3.587043 5.922963 4.860396 2.720873 16 O 6.048157 4.517283 7.350425 6.162029 3.696467 17 O 4.828337 1.996438 5.451532 3.773112 1.435033 18 H 4.882704 1.802836 5.436815 3.551150 1.105912 19 H 4.503569 3.888565 5.937152 4.939182 2.803286 11 12 13 14 15 11 C 0.000000 12 H 2.755269 0.000000 13 H 4.666748 2.484527 0.000000 14 H 1.102566 2.461253 4.763628 0.000000 15 S 1.849406 4.043218 5.607044 2.448998 0.000000 16 O 2.642806 5.072217 6.921743 2.939861 1.457262 17 O 2.707081 4.855077 5.861415 3.687771 1.703283 18 H 2.811319 4.957117 5.960756 3.873209 3.093630 19 H 1.105736 3.533355 5.415612 1.748746 2.473851 16 17 18 19 16 O 0.000000 17 O 2.622505 0.000000 18 H 3.726458 2.083372 0.000000 19 H 2.849472 2.975108 2.393573 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299326 0.7325102 0.6033816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0490437011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738793401524E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946417 0.000276085 0.001505768 2 6 0.000053825 -0.000104406 -0.000381461 3 6 0.000348333 -0.000379406 -0.001501476 4 6 -0.000123277 -0.000494053 -0.001429483 5 6 -0.000759833 -0.000148518 -0.000414718 6 6 -0.001345410 0.000170879 0.001420471 7 1 0.000016978 -0.000033908 -0.000113494 8 1 -0.000090812 0.000044347 0.000268066 9 1 0.000036039 -0.000006738 -0.000051384 10 6 0.000184016 -0.000240760 -0.000946687 11 6 -0.000295511 -0.001009308 -0.001193491 12 1 -0.000079108 -0.000015917 -0.000056143 13 1 -0.000153929 0.000052195 0.000247239 14 1 -0.000048071 -0.000083262 -0.000162865 15 16 0.001163825 -0.000749826 0.000198227 16 8 0.000377466 0.002783718 0.001946625 17 8 0.001827536 0.000091465 0.000797690 18 1 -0.000089033 0.000006837 -0.000061849 19 1 -0.000076617 -0.000159423 -0.000071033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783718 RMS 0.000775400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007340750 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.45454 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092868 0.257229 -0.473640 2 6 0 -2.121910 1.193815 -0.104805 3 6 0 -0.876482 0.757845 0.355546 4 6 0 -0.618183 -0.624225 0.484121 5 6 0 -1.607258 -1.556822 0.147193 6 6 0 -2.834875 -1.112165 -0.349474 7 1 0 0.055421 2.747368 0.305584 8 1 0 -4.050950 0.595743 -0.864888 9 1 0 -2.328301 2.258963 -0.201893 10 6 0 0.275140 1.697595 0.585165 11 6 0 0.758326 -1.034212 0.841637 12 1 0 -1.414677 -2.622403 0.254064 13 1 0 -3.593612 -1.836401 -0.644359 14 1 0 0.917239 -2.125186 0.860518 15 16 0 1.808495 -0.280246 -0.478995 16 8 0 3.186351 -0.472939 -0.044930 17 8 0 1.337654 1.348732 -0.312635 18 1 0 0.649841 1.672731 1.625617 19 1 0 1.067990 -0.687745 1.845217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418787 1.397528 0.000000 4 C 2.796128 2.431728 1.411868 0.000000 5 C 2.425541 2.809693 2.436212 1.400545 0.000000 6 C 1.399006 2.426052 2.798088 2.417993 1.396940 7 H 4.088973 2.706051 2.197530 3.442856 4.616886 8 H 1.088847 2.157918 3.404847 3.884847 3.410202 9 H 2.159941 1.089294 2.161451 3.421680 3.898971 10 C 3.813030 2.544740 1.504023 2.489796 3.785032 11 C 4.269598 3.762395 2.473935 1.480096 2.520191 12 H 3.411474 3.897754 3.424329 2.163341 1.088105 13 H 2.159439 3.411633 3.887508 3.405292 2.156461 14 H 4.851477 4.602613 3.432827 2.179926 2.684204 15 S 4.930747 4.214376 2.997198 2.633378 3.699882 16 O 6.336050 5.564108 4.264015 3.844121 4.918374 17 O 4.565832 3.469262 2.387051 2.890100 4.162474 18 H 4.518672 3.302473 2.186266 2.861277 4.208354 19 H 4.856213 4.185488 2.844261 2.167901 3.285655 6 7 8 9 10 6 C 0.000000 7 H 4.866098 0.000000 8 H 2.159037 4.781398 0.000000 9 H 3.412170 2.485599 2.484628 0.000000 10 C 4.294240 1.108362 4.693802 2.777138 0.000000 11 C 3.786281 3.883526 5.357062 4.632626 2.786039 12 H 2.159175 5.567610 4.307952 4.987017 4.650537 13 H 1.089567 5.935383 2.484576 4.309152 5.382202 14 H 4.070461 4.979203 5.921434 5.557248 3.886099 15 S 4.719084 3.585426 5.937118 4.861836 2.719462 16 O 6.062716 4.505104 7.361585 6.156242 3.685565 17 O 4.844313 1.995620 5.468914 3.778890 1.434116 18 H 4.878512 1.802962 5.427702 3.542993 1.106147 19 H 4.497683 3.898175 5.932584 4.940499 2.811794 11 12 13 14 15 11 C 0.000000 12 H 2.754912 0.000000 13 H 4.668090 2.484496 0.000000 14 H 1.102649 2.460253 4.764014 0.000000 15 S 1.848076 4.051162 5.624209 2.447945 0.000000 16 O 2.645058 5.087146 6.941632 2.949343 1.457405 17 O 2.710421 4.864811 5.879838 3.690682 1.703800 18 H 2.820271 4.958989 5.955980 3.883432 3.096125 19 H 1.105940 3.526798 5.408135 1.748884 2.473128 16 17 18 19 16 O 0.000000 17 O 2.609182 0.000000 18 H 3.718670 2.082038 0.000000 19 H 2.847148 2.979308 2.407263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397728 0.7305771 0.6014549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9863064556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742913247707E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883002 0.000276955 0.001321980 2 6 -0.000048153 -0.000085571 -0.000292420 3 6 0.000199039 -0.000338314 -0.001266381 4 6 -0.000144349 -0.000433704 -0.001288242 5 6 -0.000748899 -0.000098075 -0.000316825 6 6 -0.001236000 0.000180632 0.001307514 7 1 0.000010266 -0.000031260 -0.000093057 8 1 -0.000078375 0.000041724 0.000231074 9 1 0.000024204 -0.000005890 -0.000039903 10 6 0.000083931 -0.000256272 -0.000813028 11 6 -0.000238648 -0.000855292 -0.001202157 12 1 -0.000078491 -0.000011061 -0.000043408 13 1 -0.000134135 0.000052303 0.000226708 14 1 -0.000039647 -0.000066518 -0.000166273 15 16 0.001653967 -0.000360187 0.000203739 16 8 0.000494317 0.002145564 0.001871693 17 8 0.001306322 -0.000004326 0.000492836 18 1 -0.000074429 -0.000003478 -0.000056185 19 1 -0.000067919 -0.000147229 -0.000077664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002145564 RMS 0.000684017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008116690 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.72342 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100509 0.259362 -0.462815 2 6 0 -2.122438 1.193539 -0.106859 3 6 0 -0.874998 0.755021 0.345432 4 6 0 -0.619243 -0.627558 0.473453 5 6 0 -1.613378 -1.557782 0.144858 6 6 0 -2.845393 -1.110485 -0.338616 7 1 0 0.055928 2.744706 0.296678 8 1 0 -4.061907 0.600191 -0.843771 9 1 0 -2.326165 2.259102 -0.205338 10 6 0 0.275441 1.695361 0.578552 11 6 0 0.756341 -1.041152 0.831028 12 1 0 -1.422416 -2.623822 0.250148 13 1 0 -3.609710 -1.833034 -0.623034 14 1 0 0.913400 -2.132586 0.843223 15 16 0 1.814216 -0.280894 -0.478445 16 8 0 3.190218 -0.460663 -0.032601 17 8 0 1.344979 1.348484 -0.310424 18 1 0 0.643199 1.672111 1.621723 19 1 0 1.061901 -0.702097 1.838623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.419057 1.397487 0.000000 4 C 2.796409 2.431615 1.411852 0.000000 5 C 2.425456 2.809318 2.436081 1.400569 0.000000 6 C 1.398925 2.425881 2.798302 2.418351 1.397027 7 H 4.088625 2.704485 2.197236 3.443729 4.617470 8 H 1.088842 2.157925 3.405079 3.885148 3.410209 9 H 2.159829 1.089324 2.161363 3.421571 3.898628 10 C 3.813604 2.543902 1.504027 2.491477 3.786643 11 C 4.270908 3.763090 2.474532 1.480254 2.520576 12 H 3.411314 3.897400 3.424226 2.163336 1.088115 13 H 2.159417 3.411534 3.887751 3.405635 2.156563 14 H 4.851661 4.602398 3.432847 2.179641 2.683788 15 S 4.944354 4.220103 2.997293 2.635907 3.710437 16 O 6.346398 5.564729 4.259904 3.846549 4.930487 17 O 4.579494 3.476841 2.389695 2.894369 4.171994 18 H 4.511818 3.296327 2.185153 2.863697 4.207787 19 H 4.852491 4.185492 2.846821 2.166908 3.279962 6 7 8 9 10 6 C 0.000000 7 H 4.866596 0.000000 8 H 2.159050 4.780809 0.000000 9 H 3.411961 2.482378 2.484428 0.000000 10 C 4.295763 1.108496 4.694144 2.775003 0.000000 11 C 3.787528 3.887008 5.358588 4.633312 2.789895 12 H 2.159096 5.568551 4.307879 4.986700 4.652517 13 H 1.089565 5.936201 2.484711 4.309006 5.384031 14 H 4.070622 4.982163 5.921798 5.557084 3.889759 15 S 4.734948 3.584222 5.953032 4.865071 2.718575 16 O 6.078200 4.495174 7.374057 6.152840 3.676666 17 O 4.858656 1.994909 5.484415 3.783856 1.433357 18 H 4.874017 1.803078 5.419012 3.535510 1.106341 19 H 4.491558 3.907688 5.928287 4.942212 2.820302 11 12 13 14 15 11 C 0.000000 12 H 2.754859 0.000000 13 H 4.669452 2.484360 0.000000 14 H 1.102744 2.459489 4.764259 0.000000 15 S 1.847109 4.061520 5.643493 2.446843 0.000000 16 O 2.646995 5.102510 6.962115 2.957414 1.457558 17 O 2.712889 4.873595 5.896501 3.692562 1.703903 18 H 2.828391 4.960143 5.950816 3.892915 3.097775 19 H 1.106152 3.519675 5.400252 1.749049 2.472285 16 17 18 19 16 O 0.000000 17 O 2.599058 0.000000 18 H 3.711175 2.080967 0.000000 19 H 2.844206 2.983860 2.420583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499496 0.7282956 0.5993160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9093435052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746562522639E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811266 0.000263557 0.001176655 2 6 -0.000117669 -0.000068790 -0.000199278 3 6 0.000097376 -0.000293718 -0.001069753 4 6 -0.000150552 -0.000374373 -0.001165663 5 6 -0.000705832 -0.000060650 -0.000249127 6 6 -0.001112848 0.000176703 0.001193647 7 1 0.000005574 -0.000027444 -0.000076799 8 1 -0.000068458 0.000038106 0.000201189 9 1 0.000014210 -0.000004704 -0.000027349 10 6 0.000022572 -0.000252232 -0.000709467 11 6 -0.000192015 -0.000737273 -0.001198706 12 1 -0.000073852 -0.000007338 -0.000034516 13 1 -0.000115285 0.000050322 0.000205732 14 1 -0.000033462 -0.000052207 -0.000168411 15 16 0.001920756 -0.000084116 0.000186925 16 8 0.000524647 0.001638998 0.001843711 17 8 0.000915345 -0.000056031 0.000225270 18 1 -0.000059765 -0.000010126 -0.000050596 19 1 -0.000059475 -0.000138684 -0.000083464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920756 RMS 0.000620505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008704950 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26896 NET REACTION COORDINATE UP TO THIS POINT = 6.99238 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108254 0.261589 -0.452054 2 6 0 -2.123587 1.193360 -0.108265 3 6 0 -0.874133 0.752324 0.335969 4 6 0 -0.620414 -0.630694 0.462754 5 6 0 -1.619657 -1.558551 0.142782 6 6 0 -2.855845 -1.108690 -0.327692 7 1 0 0.056113 2.742054 0.288536 8 1 0 -4.072669 0.604629 -0.823240 9 1 0 -2.324846 2.259324 -0.207735 10 6 0 0.275383 1.692991 0.572082 11 6 0 0.754526 -1.047827 0.819387 12 1 0 -1.430324 -2.625036 0.246598 13 1 0 -3.625455 -1.829600 -0.601787 14 1 0 0.909788 -2.139689 0.824000 15 16 0 1.821233 -0.280792 -0.477930 16 8 0 3.194442 -0.450253 -0.019068 17 8 0 1.350619 1.347930 -0.309721 18 1 0 0.637363 1.670795 1.617461 19 1 0 1.056148 -0.717003 1.831135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.419317 1.397495 0.000000 4 C 2.796853 2.431618 1.411803 0.000000 5 C 2.425420 2.808912 2.435831 1.400637 0.000000 6 C 1.398872 2.425652 2.798393 2.418767 1.397097 7 H 4.088324 2.703145 2.196960 3.444339 4.617862 8 H 1.088831 2.157943 3.405321 3.885598 3.410252 9 H 2.159714 1.089348 2.161303 3.421527 3.898246 10 C 3.814022 2.543139 1.503992 2.492774 3.787875 11 C 4.272259 3.763906 2.475231 1.480421 2.520987 12 H 3.411183 3.897010 3.424017 2.163348 1.088124 13 H 2.159396 3.411372 3.887865 3.406008 2.156636 14 H 4.851712 4.602140 3.432825 2.179239 2.683257 15 S 4.959303 4.227456 2.999126 2.639879 3.722590 16 O 6.357529 5.566943 4.257411 3.849395 4.942678 17 O 4.591507 3.483473 2.391899 2.897696 4.180302 18 H 4.505374 3.290732 2.184132 2.865695 4.206839 19 H 4.849003 4.185865 2.849636 2.165820 3.273938 6 7 8 9 10 6 C 0.000000 7 H 4.866977 0.000000 8 H 2.159096 4.780321 0.000000 9 H 3.411725 2.479573 2.484300 0.000000 10 C 4.296929 1.108607 4.694360 2.773092 0.000000 11 C 3.788703 3.890087 5.360098 4.634086 2.793353 12 H 2.158986 5.569282 4.307816 4.986337 4.654109 13 H 1.089559 5.936888 2.484857 4.308846 5.385458 14 H 4.070546 4.984666 5.921956 5.556856 3.892990 15 S 4.752162 3.583394 5.970033 4.869822 2.718088 16 O 6.093829 4.487155 7.387177 6.151419 3.669314 17 O 4.871308 1.994302 5.498023 3.788151 1.432752 18 H 4.869462 1.803189 5.410927 3.528794 1.106499 19 H 4.485269 3.917238 5.924287 4.944353 2.828936 11 12 13 14 15 11 C 0.000000 12 H 2.754858 0.000000 13 H 4.670668 2.484165 0.000000 14 H 1.102855 2.458674 4.764184 0.000000 15 S 1.846412 4.073456 5.663970 2.445660 0.000000 16 O 2.648262 5.117491 6.982346 2.963883 1.457729 17 O 2.714749 4.881351 5.911286 3.693662 1.703674 18 H 2.835763 4.960721 5.945540 3.901741 3.098533 19 H 1.106370 3.511964 5.392067 1.749222 2.471319 16 17 18 19 16 O 0.000000 17 O 2.591838 0.000000 18 H 3.703475 2.080146 0.000000 19 H 2.840195 2.988967 2.433642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601477 0.7258259 0.5970728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8243157074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749857340761E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737941 0.000244461 0.001064939 2 6 -0.000159104 -0.000053951 -0.000110064 3 6 0.000032845 -0.000251590 -0.000906408 4 6 -0.000147307 -0.000320789 -0.001056753 5 6 -0.000645657 -0.000034681 -0.000208670 6 6 -0.000988163 0.000166286 0.001080595 7 1 0.000002687 -0.000023570 -0.000064410 8 1 -0.000060282 0.000034276 0.000178109 9 1 0.000006619 -0.000003354 -0.000015243 10 6 -0.000008371 -0.000238191 -0.000632190 11 6 -0.000155094 -0.000646430 -0.001178877 12 1 -0.000067109 -0.000004696 -0.000029472 13 1 -0.000098614 0.000046838 0.000184616 14 1 -0.000028975 -0.000040101 -0.000167885 15 16 0.002027166 0.000094224 0.000160242 16 8 0.000493062 0.001262639 0.001835149 17 8 0.000631800 -0.000085773 -0.000000133 18 1 -0.000045879 -0.000013964 -0.000045902 19 1 -0.000051683 -0.000131636 -0.000087642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027166 RMS 0.000573369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009191136 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.26143 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115922 0.263847 -0.441332 2 6 0 -2.125207 1.193277 -0.108918 3 6 0 -0.873711 0.749808 0.327211 4 6 0 -0.621629 -0.633601 0.452154 5 6 0 -1.625853 -1.559162 0.140814 6 6 0 -2.865970 -1.106849 -0.316942 7 1 0 0.056112 2.739484 0.281044 8 1 0 -4.083115 0.608985 -0.803187 9 1 0 -2.324265 2.259623 -0.208908 10 6 0 0.275152 1.690582 0.565710 11 6 0 0.752870 -1.054255 0.806970 12 1 0 -1.438057 -2.626071 0.243144 13 1 0 -3.640508 -1.826177 -0.581095 14 1 0 0.906375 -2.146496 0.803271 15 16 0 1.829104 -0.280134 -0.477490 16 8 0 3.198648 -0.441409 -0.004343 17 8 0 1.354815 1.347143 -0.310537 18 1 0 0.632545 1.668973 1.612811 19 1 0 1.050825 -0.732344 1.822915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398518 0.000000 3 C 2.419571 1.397539 0.000000 4 C 2.797360 2.431672 1.411728 0.000000 5 C 2.425399 2.808494 2.435529 1.400735 0.000000 6 C 1.398841 2.425404 2.798428 2.419201 1.397146 7 H 4.088081 2.702033 2.196706 3.444752 4.618119 8 H 1.088817 2.157964 3.405569 3.886101 3.410299 9 H 2.159598 1.089365 2.161266 3.421508 3.897846 10 C 3.814326 2.542471 1.503936 2.493780 3.788824 11 C 4.273547 3.764782 2.476000 1.480572 2.521313 12 H 3.411065 3.896606 3.423756 2.163371 1.088133 13 H 2.159381 3.411186 3.887915 3.406387 2.156684 14 H 4.851563 4.601811 3.432771 2.178746 2.682534 15 S 4.974988 4.235961 3.002255 2.644857 3.735631 16 O 6.368842 5.570150 4.255942 3.852252 4.954417 17 O 4.601970 3.489252 2.393713 2.900237 4.187446 18 H 4.499432 3.285702 2.183218 2.867390 4.205709 19 H 4.845719 4.186547 2.852673 2.164680 3.267674 6 7 8 9 10 6 C 0.000000 7 H 4.867281 0.000000 8 H 2.159158 4.779936 0.000000 9 H 3.411488 2.477199 2.484216 0.000000 10 C 4.297829 1.108697 4.694488 2.771427 0.000000 11 C 3.789716 3.892881 5.361504 4.634928 2.796525 12 H 2.158857 5.569844 4.307752 4.985952 4.655387 13 H 1.089550 5.937470 2.485003 4.308687 5.386571 14 H 4.070175 4.986829 5.921858 5.556566 3.895901 15 S 4.770005 3.582872 5.987566 4.875754 2.717859 16 O 6.109020 4.480520 7.400376 6.151422 3.662947 17 O 4.882329 1.993793 5.509870 3.791910 1.432282 18 H 4.865053 1.803295 5.403524 3.522819 1.106624 19 H 4.478897 3.926882 5.920550 4.946858 2.837746 11 12 13 14 15 11 C 0.000000 12 H 2.754754 0.000000 13 H 4.671655 2.483946 0.000000 14 H 1.102981 2.457661 4.763740 0.000000 15 S 1.845909 4.086205 5.684861 2.444398 0.000000 16 O 2.648705 5.131572 7.001735 2.968851 1.457920 17 O 2.716223 4.888059 5.924223 3.694208 1.703190 18 H 2.842504 4.960926 5.940394 3.910005 3.098408 19 H 1.106592 3.503771 5.383711 1.749390 2.470237 16 17 18 19 16 O 0.000000 17 O 2.586966 0.000000 18 H 3.695103 2.079547 0.000000 19 H 2.834900 2.994710 2.446513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701616 0.7233000 0.5948164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7368732306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752875334275E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666980 0.000225372 0.000978756 2 6 -0.000179458 -0.000040602 -0.000028797 3 6 -0.000005704 -0.000214678 -0.000770675 4 6 -0.000138256 -0.000274817 -0.000959772 5 6 -0.000579669 -0.000017241 -0.000189506 6 6 -0.000869746 0.000154463 0.000971131 7 1 0.000001187 -0.000020182 -0.000055207 8 1 -0.000053152 0.000030721 0.000160537 9 1 0.000001292 -0.000002022 -0.000004198 10 6 -0.000018867 -0.000220248 -0.000575094 11 6 -0.000126249 -0.000575711 -0.001143335 12 1 -0.000059729 -0.000002900 -0.000027517 13 1 -0.000084414 0.000042641 0.000164089 14 1 -0.000025708 -0.000030133 -0.000164559 15 16 0.002030924 0.000195191 0.000135727 16 8 0.000425677 0.000998101 0.001825774 17 8 0.000427099 -0.000107076 -0.000185062 18 1 -0.000033357 -0.000015806 -0.000042411 19 1 -0.000044890 -0.000125073 -0.000089879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030924 RMS 0.000535166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009671354 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.53056 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123397 0.266118 -0.430602 2 6 0 -2.127157 1.193291 -0.108770 3 6 0 -0.873584 0.747484 0.319161 4 6 0 -0.622838 -0.636282 0.441729 5 6 0 -1.631813 -1.559644 0.138805 6 6 0 -2.875620 -1.104990 -0.306536 7 1 0 0.056042 2.737023 0.274046 8 1 0 -4.093183 0.613251 -0.783454 9 1 0 -2.324292 2.260006 -0.208776 10 6 0 0.274896 1.688187 0.559378 11 6 0 0.751354 -1.060473 0.794029 12 1 0 -1.445412 -2.626959 0.239517 13 1 0 -3.654696 -1.822793 -0.561281 14 1 0 0.903122 -2.153029 0.781469 15 16 0 1.837481 -0.279120 -0.477124 16 8 0 3.202581 -0.433724 0.011477 17 8 0 1.357805 1.346140 -0.312814 18 1 0 0.628850 1.666816 1.607756 19 1 0 1.045942 -0.747996 1.814138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.419817 1.397610 0.000000 4 C 2.797871 2.431740 1.411632 0.000000 5 C 2.425376 2.808079 2.435217 1.400854 0.000000 6 C 1.398829 2.425161 2.798447 2.419631 1.397173 7 H 4.087876 2.701113 2.196475 3.445023 4.618278 8 H 1.088802 2.157986 3.405818 3.886605 3.410333 9 H 2.159483 1.089378 2.161248 3.421489 3.897443 10 C 3.814543 2.541890 1.503873 2.494579 3.789569 11 C 4.274723 3.765677 2.476819 1.480694 2.521503 12 H 3.410951 3.896202 3.423478 2.163403 1.088141 13 H 2.159376 3.410997 3.887941 3.406758 2.156715 14 H 4.851210 4.601409 3.432694 2.178187 2.681608 15 S 4.990967 4.245236 3.006303 2.650476 3.749014 16 O 6.379907 5.573845 4.255002 3.854864 4.965408 17 O 4.611018 3.494274 2.395177 2.902116 4.193490 18 H 4.494020 3.281198 2.182420 2.868903 4.204576 19 H 4.842589 4.187449 2.855871 2.163519 3.261271 6 7 8 9 10 6 C 0.000000 7 H 4.867523 0.000000 8 H 2.159227 4.779621 0.000000 9 H 3.411264 2.475207 2.484156 0.000000 10 C 4.298535 1.108768 4.694550 2.769985 0.000000 11 C 3.790536 3.895486 5.362773 4.635816 2.799501 12 H 2.158717 5.570266 4.307681 4.985562 4.656422 13 H 1.089539 5.937951 2.485144 4.308536 5.387444 14 H 4.069524 4.988750 5.921515 5.556227 3.898581 15 S 4.787951 3.582583 6.005242 4.882573 2.717776 16 O 6.123419 4.474739 7.413248 6.152318 3.657054 17 O 4.891826 1.993375 5.520135 3.795235 1.431924 18 H 4.860939 1.803395 5.396802 3.517486 1.106723 19 H 4.472511 3.936641 5.917016 4.949620 2.846739 11 12 13 14 15 11 C 0.000000 12 H 2.754477 0.000000 13 H 4.672394 2.483726 0.000000 14 H 1.103118 2.456406 4.762954 0.000000 15 S 1.845538 4.099183 5.705612 2.443075 0.000000 16 O 2.648343 5.144524 7.019958 2.972610 1.458126 17 O 2.717475 4.893732 5.935405 3.694371 1.702515 18 H 2.848730 4.960963 5.935559 3.917804 3.097447 19 H 1.106819 3.495252 5.375296 1.749549 2.469060 16 17 18 19 16 O 0.000000 17 O 2.583850 0.000000 18 H 3.685711 2.079133 0.000000 19 H 2.828330 3.001098 2.459243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798832 0.7208081 0.5926107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6512421873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755666944567E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.73D-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 -0.000600571 0.000208905 0.000910394 2 6 -0.000185530 -0.000028447 0.000042985 3 6 -0.000027453 -0.000183573 -0.000657055 4 6 -0.000126164 -0.000236331 -0.000873460 5 6 -0.000515007 -0.000005523 -0.000185133 6 6 -0.000761588 0.000143835 0.000867435 7 1 0.000000645 -0.000017432 -0.000048429 8 1 -0.000046693 0.000027638 0.000146993 9 1 -0.000002195 -0.000000826 0.000005590 10 6 -0.000017233 -0.000201966 -0.000532173 11 6 -0.000103734 -0.000519647 -0.001095416 12 1 -0.000052608 -0.000001658 -0.000027700 13 1 -0.000072491 0.000038355 0.000144744 14 1 -0.000023283 -0.000022117 -0.000158954 15 16 0.001975142 0.000239704 0.000119757 16 8 0.000343286 0.000820749 0.001805153 17 8 0.000277119 -0.000126677 -0.000334380 18 1 -0.000022424 -0.000016346 -0.000040032 19 1 -0.000039218 -0.000118642 -0.000090319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975142 RMS 0.000502055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010205387 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 7.79974 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130612 0.268405 -0.419825 2 6 0 -2.129319 1.193405 -0.107810 3 6 0 -0.873639 0.745345 0.311796 4 6 0 -0.624008 -0.638761 0.431521 5 6 0 -1.637458 -1.560020 0.136630 6 6 0 -2.884726 -1.103119 -0.296586 7 1 0 0.055989 2.734667 0.267391 8 1 0 -4.102846 0.617453 -0.763898 9 1 0 -2.324793 2.260483 -0.207319 10 6 0 0.274717 1.685832 0.553037 11 6 0 0.749955 -1.066522 0.780777 12 1 0 -1.452291 -2.627731 0.235496 13 1 0 -3.667955 -1.819445 -0.542547 14 1 0 0.899986 -2.159317 0.758976 15 16 0 1.846119 -0.277922 -0.476805 16 8 0 3.206094 -0.426799 0.028244 17 8 0 1.359782 1.344903 -0.316467 18 1 0 0.626307 1.664456 1.602289 19 1 0 1.041460 -0.763851 1.804969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398415 0.000000 3 C 2.420056 1.397699 0.000000 4 C 2.798358 2.431805 1.411523 0.000000 5 C 2.425343 2.807673 2.434915 1.400986 0.000000 6 C 1.398830 2.424932 2.798467 2.420044 1.397180 7 H 4.087682 2.700340 2.196266 3.445193 4.618355 8 H 1.088788 2.158003 3.406061 3.887083 3.410348 9 H 2.159370 1.089388 2.161244 3.421462 3.897047 10 C 3.814685 2.541376 1.503807 2.495237 3.790167 11 C 4.275778 3.766574 2.477672 1.480788 2.521549 12 H 3.410837 3.895806 3.423200 2.163442 1.088149 13 H 2.159379 3.410816 3.887963 3.407116 2.156734 14 H 4.850683 4.600952 3.432604 2.177584 2.680503 15 S 5.006953 4.255006 3.010988 2.656462 3.762365 16 O 6.390455 5.577653 4.254238 3.857103 4.975534 17 O 4.618785 3.498617 2.396321 2.903417 4.198491 18 H 4.489137 3.277164 2.181737 2.870330 4.203575 19 H 4.839571 4.188486 2.859168 2.162357 3.254819 6 7 8 9 10 6 C 0.000000 7 H 4.867697 0.000000 8 H 2.159297 4.779337 0.000000 9 H 3.411057 2.473525 2.484109 0.000000 10 C 4.299091 1.108824 4.694551 2.768721 0.000000 11 C 3.791168 3.897973 5.363904 4.636742 2.802351 12 H 2.158570 5.570569 4.307603 4.985176 4.657275 13 H 1.089527 5.938325 2.485277 4.308396 5.388129 14 H 4.068637 4.990498 5.920973 5.555858 3.901095 15 S 4.805655 3.582470 6.022815 4.890055 2.717759 16 O 6.136857 4.469365 7.425534 6.153673 3.651245 17 O 4.899903 1.993041 5.528986 3.798197 1.431655 18 H 4.857217 1.803488 5.390728 3.512680 1.106798 19 H 4.466159 3.946508 5.913625 4.952531 2.855902 11 12 13 14 15 11 C 0.000000 12 H 2.754013 0.000000 13 H 4.672901 2.483514 0.000000 14 H 1.103261 2.454924 4.761886 0.000000 15 S 1.845259 4.111993 5.725874 2.441714 0.000000 16 O 2.647295 5.156317 7.036890 2.975520 1.458345 17 O 2.718603 4.898391 5.944944 3.694258 1.701703 18 H 2.854543 4.961004 5.931153 3.925216 3.095708 19 H 1.107048 3.486559 5.366908 1.749698 2.467812 16 17 18 19 16 O 0.000000 17 O 2.581980 0.000000 18 H 3.675087 2.078876 0.000000 19 H 2.820638 3.008099 2.471863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892679 0.7184041 0.5904957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5701507075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758266174163E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539737 0.000195456 0.000853947 2 6 -0.000182480 -0.000017353 0.000105083 3 6 -0.000038933 -0.000157745 -0.000561036 4 6 -0.000112995 -0.000204446 -0.000796563 5 6 -0.000455300 0.000002574 -0.000189807 6 6 -0.000665213 0.000135356 0.000770867 7 1 0.000000719 -0.000015281 -0.000043392 8 1 -0.000040766 0.000025033 0.000136227 9 1 -0.000004293 0.000000168 0.000014096 10 6 -0.000009164 -0.000185126 -0.000498716 11 6 -0.000086017 -0.000474188 -0.001039281 12 1 -0.000046182 -0.000000733 -0.000029167 13 1 -0.000062518 0.000034331 0.000126906 14 1 -0.000021425 -0.000015764 -0.000151783 15 16 0.001888134 0.000246247 0.000113547 16 8 0.000259120 0.000706855 0.001770371 17 8 0.000164742 -0.000146999 -0.000453461 18 1 -0.000013081 -0.000016108 -0.000038511 19 1 -0.000034610 -0.000112275 -0.000089326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888134 RMS 0.000472326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010805499 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.06895 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137533 0.270724 -0.408978 2 6 0 -2.131607 1.193624 -0.106050 3 6 0 -0.873799 0.743370 0.305087 4 6 0 -0.625119 -0.641065 0.421552 5 6 0 -1.642755 -1.560306 0.134202 6 6 0 -2.893268 -1.101228 -0.287164 7 1 0 0.056016 2.732403 0.260956 8 1 0 -4.112096 0.621628 -0.744421 9 1 0 -2.325650 2.261064 -0.204550 10 6 0 0.274676 1.683522 0.546653 11 6 0 0.748654 -1.072438 0.767386 12 1 0 -1.458667 -2.628407 0.230923 13 1 0 -3.680288 -1.816120 -0.525006 14 1 0 0.896933 -2.165388 0.736097 15 16 0 1.854859 -0.276675 -0.476499 16 8 0 3.209116 -0.420294 0.045798 17 8 0 1.360898 1.343399 -0.321398 18 1 0 0.624900 1.661988 1.596417 19 1 0 1.037320 -0.779820 1.795546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398355 0.000000 3 C 2.420283 1.397799 0.000000 4 C 2.798814 2.431862 1.411406 0.000000 5 C 2.425299 2.807281 2.434629 1.401126 0.000000 6 C 1.398841 2.424721 2.798491 2.420439 1.397170 7 H 4.087472 2.699672 2.196077 3.445290 4.618358 8 H 1.088774 2.158016 3.406296 3.887531 3.410346 9 H 2.159258 1.089396 2.161249 3.421427 3.896661 10 C 3.814761 2.540909 1.503741 2.495794 3.790657 11 C 4.276724 3.767470 2.478555 1.480857 2.521463 12 H 3.410722 3.895423 3.422930 2.163485 1.088156 13 H 2.159389 3.410644 3.887984 3.407459 2.156742 14 H 4.850026 4.600459 3.432512 2.176957 2.679257 15 S 5.022766 4.265081 3.016114 2.662624 3.775442 16 O 6.400334 5.581318 4.253415 3.858924 4.984786 17 O 4.625385 3.502342 2.397163 2.904193 4.202500 18 H 4.484766 3.273544 2.181168 2.871744 4.202798 19 H 4.836628 4.189588 2.862508 2.161207 3.248388 6 7 8 9 10 6 C 0.000000 7 H 4.867795 0.000000 8 H 2.159365 4.779049 0.000000 9 H 3.410868 2.472083 2.484069 0.000000 10 C 4.299529 1.108867 4.694493 2.767591 0.000000 11 C 3.791636 3.900388 5.364915 4.637698 2.805119 12 H 2.158419 5.570767 4.307518 4.984799 4.657993 13 H 1.089514 5.938582 2.485400 4.308267 5.388663 14 H 4.067570 4.992119 5.920284 5.555478 3.903486 15 S 4.822908 3.582489 6.040139 4.898033 2.717755 16 O 6.149278 4.464059 7.437082 6.155160 3.645248 17 O 4.906659 1.992783 5.536566 3.800842 1.431459 18 H 4.853941 1.803572 5.385258 3.508294 1.106853 19 H 4.459877 3.956467 5.910328 4.955495 2.865207 11 12 13 14 15 11 C 0.000000 12 H 2.753380 0.000000 13 H 4.673207 2.483312 0.000000 14 H 1.103406 2.453251 4.760601 0.000000 15 S 1.845041 4.124384 5.745441 2.440337 0.000000 16 O 2.645723 5.167033 7.052520 2.977928 1.458572 17 O 2.719662 4.902066 5.952946 3.693934 1.700792 18 H 2.860016 4.961181 5.927252 3.932297 3.093250 19 H 1.107279 3.477826 5.358610 1.749840 2.466518 16 17 18 19 16 O 0.000000 17 O 2.580960 0.000000 18 H 3.663125 2.078751 0.000000 19 H 2.812041 3.015661 2.484385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2983047 0.7161163 0.5884939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4951602463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000403 -0.000205 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760697721002E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484645 0.000184642 0.000805388 2 6 -0.000174041 -0.000007397 0.000157773 3 6 -0.000044110 -0.000136503 -0.000479207 4 6 -0.000099911 -0.000177860 -0.000727883 5 6 -0.000402145 0.000008340 -0.000199123 6 6 -0.000580507 0.000128873 0.000682174 7 1 0.000001158 -0.000013632 -0.000039581 8 1 -0.000035326 0.000022823 0.000127331 9 1 -0.000005388 0.000000933 0.000021376 10 6 0.000001818 -0.000170378 -0.000471463 11 6 -0.000071853 -0.000436453 -0.000978852 12 1 -0.000040605 0.000000046 -0.000031234 13 1 -0.000054186 0.000030714 0.000110715 14 1 -0.000019946 -0.000010767 -0.000143725 15 16 0.001786887 0.000229465 0.000115320 16 8 0.000180024 0.000636764 0.001722771 17 8 0.000078887 -0.000168135 -0.000546883 18 1 -0.000005215 -0.000015446 -0.000037607 19 1 -0.000030895 -0.000106027 -0.000087292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786887 RMS 0.000445247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011456415 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.33818 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144142 0.273089 -0.398055 2 6 0 -2.133952 1.193947 -0.103519 3 6 0 -0.874013 0.741540 0.298999 4 6 0 -0.626162 -0.643220 0.411833 5 6 0 -1.647699 -1.560511 0.131466 6 6 0 -2.901253 -1.099308 -0.278308 7 1 0 0.056165 2.730209 0.254651 8 1 0 -4.120932 0.625806 -0.724966 9 1 0 -2.326763 2.261755 -0.200513 10 6 0 0.274811 1.681255 0.540206 11 6 0 0.747437 -1.078247 0.753988 12 1 0 -1.464552 -2.629004 0.225705 13 1 0 -3.691728 -1.812801 -0.508714 14 1 0 0.893935 -2.171266 0.713070 15 16 0 1.863592 -0.275477 -0.476172 16 8 0 3.211619 -0.413945 0.063979 17 8 0 1.361271 1.341599 -0.327502 18 1 0 0.624585 1.659478 1.590154 19 1 0 1.033465 -0.795833 1.785981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.420499 1.397906 0.000000 4 C 2.799243 2.431914 1.411284 0.000000 5 C 2.425247 2.806903 2.434358 1.401273 0.000000 6 C 1.398859 2.424525 2.798518 2.420816 1.397147 7 H 4.087228 2.699074 2.195906 3.445331 4.618291 8 H 1.088761 2.158025 3.406521 3.887951 3.410329 9 H 2.159149 1.089402 2.161261 3.421387 3.896287 10 C 3.814775 2.540471 1.503676 2.496281 3.791063 11 C 4.277581 3.768367 2.479463 1.480909 2.521267 12 H 3.410607 3.895053 3.422671 2.163533 1.088164 13 H 2.159406 3.410482 3.888005 3.407789 2.156742 14 H 4.849282 4.599954 3.432423 2.176318 2.677908 15 S 5.038296 4.275329 3.021538 2.668832 3.788100 16 O 6.409460 5.584667 4.252383 3.860328 4.993209 17 O 4.630922 3.505504 2.397722 2.904482 4.205567 18 H 4.480888 3.270287 2.180708 2.873192 4.202306 19 H 4.833736 4.190700 2.865851 2.160077 3.242035 6 7 8 9 10 6 C 0.000000 7 H 4.867809 0.000000 8 H 2.159431 4.778734 0.000000 9 H 3.410694 2.470823 2.484033 0.000000 10 C 4.299869 1.108897 4.694379 2.766556 0.000000 11 C 3.791967 3.902760 5.365829 4.638684 2.807833 12 H 2.158265 5.570869 4.307427 4.984435 4.658608 13 H 1.089501 5.938718 2.485516 4.308146 5.389072 14 H 4.066371 4.993642 5.919498 5.555106 3.905779 15 S 4.839586 3.582603 6.057123 4.906385 2.717729 16 O 6.160688 4.458582 7.447806 6.156541 3.638886 17 O 4.912185 1.992598 5.543004 3.803211 1.431321 18 H 4.851143 1.803645 5.380353 3.504237 1.106891 19 H 4.453693 3.966492 5.907091 4.958440 2.874626 11 12 13 14 15 11 C 0.000000 12 H 2.752603 0.000000 13 H 4.673347 2.483118 0.000000 14 H 1.103551 2.451430 4.759156 0.000000 15 S 1.844867 4.136213 5.764201 2.438963 0.000000 16 O 2.643785 5.176795 7.066893 2.980126 1.458805 17 O 2.720674 4.904793 5.959520 3.693428 1.699813 18 H 2.865206 4.961582 5.923895 3.939089 3.090128 19 H 1.107510 3.469159 5.350449 1.749978 2.465201 16 17 18 19 16 O 0.000000 17 O 2.580499 0.000000 18 H 3.649800 2.078740 0.000000 19 H 2.802763 3.023720 2.496815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069962 0.7139572 0.5866166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270456157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762980882673E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-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=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435056 0.000175557 0.000762142 2 6 -0.000162426 0.000001327 0.000201600 3 6 -0.000045485 -0.000118974 -0.000409191 4 6 -0.000087581 -0.000155646 -0.000666417 5 6 -0.000355643 0.000012584 -0.000209904 6 6 -0.000506798 0.000124030 0.000601734 7 1 0.000001793 -0.000012382 -0.000036625 8 1 -0.000030366 0.000020907 0.000119692 9 1 -0.000005769 0.000001450 0.000027481 10 6 0.000013684 -0.000157737 -0.000448329 11 6 -0.000060325 -0.000404464 -0.000917304 12 1 -0.000035865 0.000000768 -0.000033431 13 1 -0.000047215 0.000027546 0.000096204 14 1 -0.000018714 -0.000006837 -0.000135318 15 16 0.001681137 0.000200244 0.000122442 16 8 0.000108640 0.000595360 0.001665244 17 8 0.000012577 -0.000189187 -0.000618311 18 1 0.000001303 -0.000014572 -0.000037131 19 1 -0.000027891 -0.000099974 -0.000084578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681137 RMS 0.000420466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012136635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.60743 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150433 0.275507 -0.387062 2 6 0 -2.136306 1.194373 -0.100259 3 6 0 -0.874243 0.739835 0.293495 4 6 0 -0.627130 -0.645249 0.402369 5 6 0 -1.652303 -1.560644 0.128398 6 6 0 -2.908703 -1.097353 -0.270033 7 1 0 0.056462 2.728070 0.248406 8 1 0 -4.129356 0.630009 -0.705512 9 1 0 -2.328047 2.262555 -0.195271 10 6 0 0.275139 1.679025 0.533686 11 6 0 0.746291 -1.083970 0.740677 12 1 0 -1.469979 -2.629531 0.219803 13 1 0 -3.702330 -1.809477 -0.493682 14 1 0 0.890975 -2.176968 0.690064 15 16 0 1.872250 -0.274391 -0.475798 16 8 0 3.213596 -0.407564 0.082641 17 8 0 1.361002 1.339482 -0.334667 18 1 0 0.625296 1.656974 1.583524 19 1 0 1.029843 -0.811836 1.776357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398222 0.000000 3 C 2.420702 1.398016 0.000000 4 C 2.799651 2.431964 1.411161 0.000000 5 C 2.425190 2.806539 2.434099 1.401423 0.000000 6 C 1.398883 2.424340 2.798544 2.421176 1.397114 7 H 4.086937 2.698522 2.195750 3.445327 4.618153 8 H 1.088748 2.158028 3.406734 3.888350 3.410302 9 H 2.159042 1.089406 2.161277 3.421347 3.895927 10 C 3.814733 2.540048 1.503612 2.496715 3.791405 11 C 4.278368 3.769268 2.480397 1.480951 2.520983 12 H 3.410492 3.894698 3.422420 2.163585 1.088171 13 H 2.159425 3.410326 3.888022 3.408106 2.156736 14 H 4.848485 4.599453 3.432346 2.175678 2.676487 15 S 5.053474 4.285652 3.027159 2.674998 3.800259 16 O 6.417793 5.587585 4.251048 3.861334 5.000866 17 O 4.635496 3.508156 2.398016 2.904315 4.207750 18 H 4.477476 3.267349 2.180352 2.874705 4.202132 19 H 4.830880 4.191784 2.869164 2.158971 3.235797 6 7 8 9 10 6 C 0.000000 7 H 4.867734 0.000000 8 H 2.159495 4.778377 0.000000 9 H 3.410533 2.469703 2.484002 0.000000 10 C 4.300127 1.108918 4.694212 2.765586 0.000000 11 C 3.792189 3.905104 5.366668 4.639697 2.810511 12 H 2.158109 5.570882 4.307331 4.984082 4.659143 13 H 1.089488 5.938732 2.485622 4.308033 5.389378 14 H 4.065083 4.995084 5.918654 5.554753 3.907990 15 S 4.855627 3.582782 6.073712 4.915007 2.717656 16 O 6.171121 4.452772 7.457660 6.157644 3.632055 17 O 4.916576 1.992480 5.548414 3.805335 1.431232 18 H 4.848829 1.803707 5.375970 3.500439 1.106913 19 H 4.447625 3.976561 5.903890 4.961313 2.884129 11 12 13 14 15 11 C 0.000000 12 H 2.751713 0.000000 13 H 4.673353 2.482930 0.000000 14 H 1.103693 2.449502 4.757599 0.000000 15 S 1.844725 4.147413 5.782106 2.437607 0.000000 16 O 2.641615 5.185733 7.080080 2.982335 1.459040 17 O 2.721645 4.906623 5.964776 3.692752 1.698787 18 H 2.870158 4.962262 5.921099 3.945626 3.086401 19 H 1.107741 3.460633 5.342454 1.750114 2.463878 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 3.635143 2.078827 0.000000 19 H 2.793007 3.032203 2.509157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153486 0.7119307 0.5848681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3660818625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765131407436E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-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 -0.000390495 0.000167495 0.000722635 2 6 -0.000149120 0.000008688 0.000237083 3 6 -0.000044452 -0.000104499 -0.000349288 4 6 -0.000076302 -0.000136957 -0.000611302 5 6 -0.000315408 0.000015771 -0.000220089 6 6 -0.000443000 0.000120280 0.000529650 7 1 0.000002506 -0.000011430 -0.000034284 8 1 -0.000025869 0.000019202 0.000112920 9 1 -0.000005651 0.000001720 0.000032477 10 6 0.000025264 -0.000146924 -0.000428032 11 6 -0.000050748 -0.000376863 -0.000856978 12 1 -0.000031878 0.000001479 -0.000035447 13 1 -0.000041365 0.000024811 0.000083353 14 1 -0.000017643 -0.000003733 -0.000126958 15 16 0.001576212 0.000166076 0.000132474 16 8 0.000045341 0.000571678 0.001600780 17 8 -0.000038564 -0.000209002 -0.000670577 18 1 0.000006601 -0.000013604 -0.000036938 19 1 -0.000025428 -0.000094188 -0.000081475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600780 RMS 0.000397713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012830192 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.87668 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.156405 0.277982 -0.376013 2 6 0 -2.138627 1.194893 -0.096325 3 6 0 -0.874463 0.738237 0.288534 4 6 0 -0.628023 -0.647169 0.393159 5 6 0 -1.656587 -1.560711 0.124996 6 6 0 -2.915650 -1.095359 -0.262332 7 1 0 0.056920 2.725968 0.242169 8 1 0 -4.137371 0.634247 -0.686056 9 1 0 -2.329433 2.263459 -0.188909 10 6 0 0.275667 1.676828 0.527091 11 6 0 0.745209 -1.089622 0.727517 12 1 0 -1.474992 -2.629996 0.213221 13 1 0 -3.712154 -1.806141 -0.479879 14 1 0 0.888040 -2.182509 0.667193 15 16 0 1.880785 -0.273453 -0.475360 16 8 0 3.215053 -0.401025 0.101654 17 8 0 1.360178 1.337041 -0.342773 18 1 0 0.626952 1.654512 1.576555 19 1 0 1.026414 -0.827794 1.766733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.420892 1.398128 0.000000 4 C 2.800044 2.432017 1.411038 0.000000 5 C 2.425130 2.806189 2.433850 1.401576 0.000000 6 C 1.398911 2.424165 2.798566 2.421524 1.397073 7 H 4.086593 2.697998 2.195608 3.445286 4.617949 8 H 1.088736 2.158028 3.406936 3.888734 3.410269 9 H 2.158938 1.089410 2.161295 3.421309 3.895579 10 C 3.814641 2.539631 1.503549 2.497109 3.791694 11 C 4.279102 3.770177 2.481353 1.480988 2.520631 12 H 3.410379 3.894355 3.422178 2.163640 1.088178 13 H 2.159447 3.410176 3.888034 3.408412 2.156725 14 H 4.847663 4.598970 3.432282 2.175044 2.675022 15 S 5.068258 4.295973 3.032893 2.681064 3.811885 16 O 6.425317 5.589994 4.249351 3.861967 5.007823 17 O 4.639207 3.510354 2.398069 2.903727 4.209115 18 H 4.474500 3.264690 2.180092 2.876304 4.202289 19 H 4.828051 4.192819 2.872431 2.157891 3.229700 6 7 8 9 10 6 C 0.000000 7 H 4.867569 0.000000 8 H 2.159556 4.777968 0.000000 9 H 3.410381 2.468689 2.483974 0.000000 10 C 4.300315 1.108929 4.693997 2.764659 0.000000 11 C 3.792324 3.907433 5.367449 4.640735 2.813163 12 H 2.157952 5.570811 4.307232 4.983742 4.659619 13 H 1.089475 5.938626 2.485721 4.307926 5.389598 14 H 4.063739 4.996454 5.917784 5.554430 3.910130 15 S 4.871006 3.582995 6.089870 4.923812 2.717519 16 O 6.180623 4.446530 7.466620 6.158347 3.624702 17 O 4.919934 1.992425 5.552911 3.807251 1.431183 18 H 4.846991 1.803757 5.372069 3.496840 1.106921 19 H 4.441685 3.986658 5.900713 4.964081 2.893695 11 12 13 14 15 11 C 0.000000 12 H 2.750735 0.000000 13 H 4.673252 2.482744 0.000000 14 H 1.103831 2.447500 4.755966 0.000000 15 S 1.844608 4.157966 5.799148 2.436281 0.000000 16 O 2.639318 5.193965 7.092159 2.984712 1.459277 17 O 2.722573 4.907617 5.968831 3.691908 1.697734 18 H 2.874913 4.963251 5.918857 3.951942 3.082126 19 H 1.107971 3.452298 5.334646 1.750253 2.462564 16 17 18 19 16 O 0.000000 17 O 2.580494 0.000000 18 H 3.619231 2.078997 0.000000 19 H 2.782940 3.041040 2.521425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233684 0.7100352 0.5832484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3122296602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767162259455E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350464 0.000159882 0.000685876 2 6 -0.000135025 0.000014599 0.000264810 3 6 -0.000041863 -0.000092480 -0.000298238 4 6 -0.000066161 -0.000121187 -0.000561894 5 6 -0.000280750 0.000018174 -0.000228401 6 6 -0.000387975 0.000117187 0.000465814 7 1 0.000003216 -0.000010701 -0.000032403 8 1 -0.000021806 0.000017636 0.000106766 9 1 -0.000005191 0.000001763 0.000036419 10 6 0.000035850 -0.000137555 -0.000409763 11 6 -0.000042689 -0.000352707 -0.000799341 12 1 -0.000028545 0.000002194 -0.000037092 13 1 -0.000036430 0.000022477 0.000072098 14 1 -0.000016675 -0.000001243 -0.000118904 15 16 0.001474675 0.000131789 0.000143441 16 8 -0.000010227 0.000558054 0.001531916 17 8 -0.000077355 -0.000226552 -0.000705982 18 1 0.000010796 -0.000012595 -0.000036910 19 1 -0.000023380 -0.000088738 -0.000078213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531916 RMS 0.000376699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013531926 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.14594 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.162065 0.280509 -0.364922 2 6 0 -2.140886 1.195496 -0.091778 3 6 0 -0.874652 0.736729 0.284069 4 6 0 -0.628840 -0.648998 0.384196 5 6 0 -1.660579 -1.560718 0.121278 6 6 0 -2.922130 -1.093327 -0.255182 7 1 0 0.057544 2.723891 0.235897 8 1 0 -4.144987 0.638520 -0.666606 9 1 0 -2.330864 2.264455 -0.181528 10 6 0 0.276389 1.674660 0.520419 11 6 0 0.744183 -1.095218 0.714545 12 1 0 -1.479639 -2.630404 0.205997 13 1 0 -3.721269 -1.802789 -0.467241 14 1 0 0.885127 -2.187905 0.644525 15 16 0 1.889168 -0.272677 -0.474847 16 8 0 3.215997 -0.394252 0.120913 17 8 0 1.358887 1.334281 -0.351695 18 1 0 0.629456 1.652123 1.569277 19 1 0 1.023147 -0.843689 1.757146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398076 0.000000 3 C 2.421071 1.398240 0.000000 4 C 2.800426 2.432076 1.410918 0.000000 5 C 2.425070 2.805851 2.433607 1.401729 0.000000 6 C 1.398941 2.423996 2.798582 2.421861 1.397028 7 H 4.086194 2.697490 2.195478 3.445213 4.617679 8 H 1.088724 2.158025 3.407127 3.889109 3.410232 9 H 2.158836 1.089413 2.161314 3.421277 3.895243 10 C 3.814505 2.539212 1.503486 2.497475 3.791942 11 C 4.279795 3.771094 2.482331 1.481025 2.520226 12 H 3.410267 3.894025 3.421943 2.163697 1.088185 13 H 2.159469 3.410029 3.888039 3.408709 2.156710 14 H 4.846835 4.598510 3.432235 2.174420 2.673532 15 S 5.082623 4.306229 3.038677 2.686994 3.822973 16 O 6.432030 5.591845 4.247252 3.862251 5.014144 17 O 4.642157 3.512154 2.397908 2.902756 4.209739 18 H 4.471921 3.262270 2.179919 2.878000 4.202774 19 H 4.825245 4.193792 2.875642 2.156839 3.223752 6 7 8 9 10 6 C 0.000000 7 H 4.867316 0.000000 8 H 2.159615 4.777504 0.000000 9 H 3.410237 2.467755 2.483950 0.000000 10 C 4.300445 1.108933 4.693738 2.763757 0.000000 11 C 3.792391 3.909753 5.368185 4.641795 2.815802 12 H 2.157794 5.570664 4.307131 4.983413 4.660051 13 H 1.089463 5.938406 2.485813 4.307822 5.389749 14 H 4.062361 4.997761 5.916906 5.554140 3.912208 15 S 4.885725 3.583215 6.105577 4.932722 2.717303 16 O 6.189245 4.439805 7.474683 6.158560 3.616808 17 O 4.922368 1.992429 5.556607 3.808995 1.431168 18 H 4.845607 1.803794 5.368600 3.493388 1.106918 19 H 4.435875 3.996776 5.897551 4.966730 2.903312 11 12 13 14 15 11 C 0.000000 12 H 2.749692 0.000000 13 H 4.673066 2.482560 0.000000 14 H 1.103962 2.445451 4.754285 0.000000 15 S 1.844510 4.167887 5.815351 2.434993 0.000000 16 O 2.636971 5.201597 7.103208 2.987359 1.459515 17 O 2.723453 4.907849 5.971813 3.690894 1.696667 18 H 2.879515 4.964560 5.917147 3.958074 3.077364 19 H 1.108198 3.444176 5.327030 1.750397 2.461268 16 17 18 19 16 O 0.000000 17 O 2.580706 0.000000 18 H 3.602166 2.079237 0.000000 19 H 2.772696 3.050162 2.533647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310614 0.7082666 0.5817543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2652365021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769083920397E-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=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314465 0.000152373 0.000651232 2 6 -0.000120742 0.000019040 0.000285358 3 6 -0.000038284 -0.000082460 -0.000255057 4 6 -0.000057147 -0.000107842 -0.000517553 5 6 -0.000250974 0.000019976 -0.000234181 6 6 -0.000340599 0.000114380 0.000409928 7 1 0.000003867 -0.000010132 -0.000030882 8 1 -0.000018140 0.000016166 0.000101075 9 1 -0.000004501 0.000001607 0.000039370 10 6 0.000045044 -0.000129260 -0.000392992 11 6 -0.000035802 -0.000331310 -0.000745258 12 1 -0.000025758 0.000002908 -0.000038265 13 1 -0.000032235 0.000020497 0.000062352 14 1 -0.000015782 0.000000812 -0.000111304 15 16 0.001378057 0.000100203 0.000154298 16 8 -0.000059114 0.000549358 0.001460290 17 8 -0.000105769 -0.000241100 -0.000726501 18 1 0.000013999 -0.000011564 -0.000036940 19 1 -0.000021656 -0.000083652 -0.000074970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460290 RMS 0.000357127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014255677 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.41521 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167421 0.283081 -0.353804 2 6 0 -2.143057 1.196171 -0.086687 3 6 0 -0.874795 0.735296 0.280044 4 6 0 -0.629584 -0.650750 0.375466 5 6 0 -1.664309 -1.560670 0.117270 6 6 0 -2.928185 -1.091258 -0.248541 7 1 0 0.058327 2.721830 0.229549 8 1 0 -4.152214 0.642822 -0.647171 9 1 0 -2.332290 2.265528 -0.173239 10 6 0 0.277296 1.672519 0.513670 11 6 0 0.743210 -1.100769 0.701773 12 1 0 -1.483969 -2.630759 0.198187 13 1 0 -3.729749 -1.799421 -0.455680 14 1 0 0.882231 -2.193166 0.622081 15 16 0 1.897381 -0.272063 -0.474255 16 8 0 3.216439 -0.387205 0.140327 17 8 0 1.357210 1.331218 -0.361307 18 1 0 0.632704 1.649833 1.561720 19 1 0 1.020013 -0.859519 1.747613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398001 0.000000 3 C 2.421238 1.398351 0.000000 4 C 2.800803 2.432140 1.410800 0.000000 5 C 2.425011 2.805525 2.433369 1.401883 0.000000 6 C 1.398972 2.423831 2.798591 2.422189 1.396978 7 H 4.085737 2.696986 2.195356 3.445114 4.617347 8 H 1.088712 2.158019 3.407308 3.889478 3.410193 9 H 2.158736 1.089415 2.161334 3.421252 3.894918 10 C 3.814331 2.538788 1.503424 2.497822 3.792160 11 C 4.280457 3.772020 2.483330 1.481065 2.519781 12 H 3.410157 3.893706 3.421713 2.163756 1.088191 13 H 2.159492 3.409885 3.888037 3.408999 2.156691 14 H 4.846012 4.598079 3.432204 2.173810 2.672031 15 S 5.096559 4.316371 3.044454 2.692765 3.833542 16 O 6.437944 5.593104 4.244729 3.862206 5.019886 17 O 4.644452 3.513620 2.397562 2.901445 4.209707 18 H 4.469697 3.260047 2.179823 2.879800 4.203574 19 H 4.822457 4.194703 2.878800 2.155815 3.217952 6 7 8 9 10 6 C 0.000000 7 H 4.866977 0.000000 8 H 2.159673 4.776983 0.000000 9 H 3.410099 2.466880 2.483930 0.000000 10 C 4.300528 1.108930 4.693440 2.762868 0.000000 11 C 3.792403 3.912074 5.368885 4.642875 2.818437 12 H 2.157635 5.570447 4.307029 4.983094 4.660450 13 H 1.089452 5.938078 2.485899 4.307722 5.389844 14 H 4.060967 4.999009 5.916035 5.553884 3.914234 15 S 4.899807 3.583414 6.120826 4.941669 2.716997 16 O 6.197040 4.432576 7.481855 6.158222 3.608381 17 O 4.923994 1.992488 5.559618 3.810605 1.431183 18 H 4.844642 1.803821 5.365511 3.490036 1.106905 19 H 4.430192 4.006922 5.894400 4.969258 2.912982 11 12 13 14 15 11 C 0.000000 12 H 2.748599 0.000000 13 H 4.672811 2.482376 0.000000 14 H 1.104088 2.443374 4.752574 0.000000 15 S 1.844426 4.177219 5.830760 2.433747 0.000000 16 O 2.634627 5.208716 7.113305 2.990336 1.459754 17 O 2.724279 4.907403 5.973856 3.689708 1.695598 18 H 2.884013 4.966185 5.915932 3.964067 3.072179 19 H 1.108423 3.436268 5.319601 1.750548 2.459995 16 17 18 19 16 O 0.000000 17 O 2.580958 0.000000 18 H 3.584071 2.079533 0.000000 19 H 2.762378 3.059505 2.545861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384337 0.7066186 0.5803803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2247126258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770904581885E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-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 -0.000282025 0.000144818 0.000618286 2 6 -0.000106688 0.000022054 0.000299281 3 6 -0.000034122 -0.000074126 -0.000218859 4 6 -0.000049203 -0.000096477 -0.000477706 5 6 -0.000225450 0.000021316 -0.000237163 6 6 -0.000299780 0.000111533 0.000361508 7 1 0.000004424 -0.000009667 -0.000029643 8 1 -0.000014832 0.000014767 0.000095743 9 1 -0.000003669 0.000001284 0.000041414 10 6 0.000052634 -0.000121717 -0.000377343 11 6 -0.000029831 -0.000312132 -0.000695073 12 1 -0.000023426 0.000003601 -0.000038939 13 1 -0.000028633 0.000018824 0.000054011 14 1 -0.000014941 0.000002580 -0.000104224 15 16 0.001286613 0.000072733 0.000164287 16 8 -0.000101872 0.000542213 0.001387141 17 8 -0.000125323 -0.000252150 -0.000733927 18 1 0.000016312 -0.000010521 -0.000036926 19 1 -0.000020187 -0.000078934 -0.000071870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387141 RMS 0.000338674 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015009100 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.68450 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.172487 0.285689 -0.342667 2 6 0 -2.145123 1.196901 -0.081123 3 6 0 -0.874881 0.733922 0.276404 4 6 0 -0.630257 -0.652440 0.366952 5 6 0 -1.667806 -1.560575 0.113007 6 6 0 -2.933856 -1.089159 -0.242360 7 1 0 0.059260 2.719777 0.223088 8 1 0 -4.159068 0.647146 -0.627755 9 1 0 -2.333672 2.266659 -0.164155 10 6 0 0.278372 1.670407 0.506842 11 6 0 0.742283 -1.106288 0.689195 12 1 0 -1.488031 -2.631065 0.189861 13 1 0 -3.737665 -1.796037 -0.445084 14 1 0 0.879352 -2.198306 0.599855 15 16 0 1.905416 -0.271599 -0.473583 16 8 0 3.216390 -0.379869 0.159827 17 8 0 1.355226 1.327875 -0.371485 18 1 0 0.636587 1.647666 1.553914 19 1 0 1.016992 -0.875297 1.738135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397924 0.000000 3 C 2.421396 1.398460 0.000000 4 C 2.801175 2.432211 1.410687 0.000000 5 C 2.424953 2.805208 2.433135 1.402036 0.000000 6 C 1.399004 2.423668 2.798593 2.422510 1.396926 7 H 4.085224 2.696479 2.195241 3.444993 4.616957 8 H 1.088701 2.158012 3.407481 3.889843 3.410154 9 H 2.158638 1.089416 2.161353 3.421233 3.894601 10 C 3.814123 2.538353 1.503362 2.498157 3.792355 11 C 4.281094 3.772954 2.484348 1.481109 2.519305 12 H 3.410049 3.893395 3.421488 2.163815 1.088198 13 H 2.159514 3.409742 3.888029 3.409282 2.156670 14 H 4.845202 4.597674 3.432188 2.173215 2.670531 15 S 5.110070 4.326359 3.050181 2.698365 3.843626 16 O 6.443076 5.593754 4.241771 3.861850 5.025100 17 O 4.646200 3.514813 2.397064 2.899841 4.209109 18 H 4.467779 3.257981 2.179792 2.881711 4.204670 19 H 4.819685 4.195554 2.881914 2.154817 3.212286 6 7 8 9 10 6 C 0.000000 7 H 4.866557 0.000000 8 H 2.159729 4.776403 0.000000 9 H 3.409964 2.466049 2.483912 0.000000 10 C 4.300572 1.108921 4.693107 2.761979 0.000000 11 C 3.792372 3.914403 5.369556 4.643972 2.821081 12 H 2.157475 5.570164 4.306925 4.982784 4.660828 13 H 1.089441 5.937649 2.485980 4.307623 5.389893 14 H 4.059568 5.000205 5.915176 5.553661 3.916218 15 S 4.913291 3.583570 6.135620 4.950593 2.716595 16 O 6.204061 4.424849 7.488153 6.157294 3.599445 17 O 4.924932 1.992596 5.562060 3.812122 1.431223 18 H 4.844056 1.803837 5.362745 3.486739 1.106885 19 H 4.424624 4.017111 5.891254 4.971674 2.922713 11 12 13 14 15 11 C 0.000000 12 H 2.747468 0.000000 13 H 4.672502 2.482192 0.000000 14 H 1.104207 2.441286 4.750848 0.000000 15 S 1.844353 4.186015 5.845433 2.432545 0.000000 16 O 2.632323 5.215397 7.122523 2.993674 1.459994 17 O 2.725049 4.906366 5.975097 3.688348 1.694535 18 H 2.888455 4.968117 5.915164 3.969970 3.066635 19 H 1.108647 3.428559 5.312341 1.750708 2.458749 16 17 18 19 16 O 0.000000 17 O 2.581204 0.000000 18 H 3.565076 2.079872 0.000000 19 H 2.752065 3.069017 2.558122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454921 0.7050838 0.5791191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1901731779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772630367704E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 -0.000252762 0.000137075 0.000586682 2 6 -0.000093069 0.000023754 0.000307234 3 6 -0.000029724 -0.000067112 -0.000188852 4 6 -0.000042252 -0.000086810 -0.000441825 5 6 -0.000203522 0.000022291 -0.000237319 6 6 -0.000264580 0.000108507 0.000319946 7 1 0.000004861 -0.000009268 -0.000028624 8 1 -0.000011833 0.000013415 0.000090698 9 1 -0.000002755 0.000000835 0.000042624 10 6 0.000058516 -0.000114675 -0.000362480 11 6 -0.000024605 -0.000294736 -0.000648759 12 1 -0.000021469 0.000004259 -0.000039110 13 1 -0.000025509 0.000017400 0.000046945 14 1 -0.000014143 0.000004184 -0.000097668 15 16 0.001200416 0.000049910 0.000173136 16 8 -0.000139211 0.000534507 0.001313134 17 8 -0.000137268 -0.000259497 -0.000729972 18 1 0.000017841 -0.000009468 -0.000036789 19 1 -0.000018930 -0.000074570 -0.000069001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313134 RMS 0.000321055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015819465 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.95378 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177280 0.288322 -0.331518 2 6 0 -2.147070 1.197672 -0.075154 3 6 0 -0.874898 0.732595 0.273088 4 6 0 -0.630863 -0.654078 0.358627 5 6 0 -1.671101 -1.560437 0.108525 6 6 0 -2.939188 -1.087033 -0.236580 7 1 0 0.060326 2.717727 0.216479 8 1 0 -4.165571 0.651482 -0.608358 9 1 0 -2.334980 2.267832 -0.154391 10 6 0 0.279600 1.668322 0.499930 11 6 0 0.741399 -1.111788 0.676793 12 1 0 -1.491871 -2.631324 0.181093 13 1 0 -3.745089 -1.792641 -0.435330 14 1 0 0.876488 -2.203335 0.577813 15 16 0 1.913273 -0.271269 -0.472829 16 8 0 3.215862 -0.372250 0.179361 17 8 0 1.353010 1.324279 -0.382112 18 1 0 0.640993 1.645646 1.545884 19 1 0 1.014061 -0.891047 1.728704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397845 0.000000 3 C 2.421547 1.398568 0.000000 4 C 2.801545 2.432289 1.410578 0.000000 5 C 2.424896 2.804898 2.432903 1.402189 0.000000 6 C 1.399037 2.423508 2.798589 2.422826 1.396873 7 H 4.084654 2.695963 2.195130 3.444853 4.616512 8 H 1.088689 2.158003 3.407646 3.890206 3.410115 9 H 2.158542 1.089417 2.161372 3.421222 3.894291 10 C 3.813886 2.537905 1.503299 2.498490 3.792535 11 C 4.281710 3.773895 2.485386 1.481158 2.518803 12 H 3.409942 3.893091 3.421267 2.163875 1.088204 13 H 2.159535 3.409599 3.888016 3.409560 2.156646 14 H 4.844406 4.597295 3.432186 2.172636 2.669037 15 S 5.123167 4.336165 3.055820 2.703792 3.853267 16 O 6.447450 5.593789 4.238371 3.861199 5.029833 17 O 4.647504 3.515796 2.396446 2.897989 4.208035 18 H 4.466114 3.256032 2.179816 2.883735 4.206037 19 H 4.816925 4.196356 2.884996 2.153843 3.206736 6 7 8 9 10 6 C 0.000000 7 H 4.866061 0.000000 8 H 2.159784 4.775765 0.000000 9 H 3.409830 2.465247 2.483896 0.000000 10 C 4.300584 1.108908 4.692740 2.761083 0.000000 11 C 3.792305 3.916750 5.370203 4.645084 2.823748 12 H 2.157315 5.569821 4.306822 4.982480 4.661193 13 H 1.089431 5.937125 2.486057 4.307525 5.389907 14 H 4.058171 5.001353 5.914333 5.553466 3.918172 15 S 4.926222 3.583665 6.149974 4.959444 2.716093 16 O 6.210359 4.416644 7.493603 6.155751 3.590033 17 O 4.925299 1.992747 5.564044 3.813584 1.431284 18 H 4.843801 1.803843 5.360241 3.483456 1.106860 19 H 4.419155 4.027367 5.888110 4.973997 2.932523 11 12 13 14 15 11 C 0.000000 12 H 2.746307 0.000000 13 H 4.672146 2.482007 0.000000 14 H 1.104319 2.439198 4.749116 0.000000 15 S 1.844287 4.194339 5.859440 2.431389 0.000000 16 O 2.630081 5.221702 7.130932 2.997383 1.460235 17 O 2.725761 4.904829 5.975670 3.686813 1.693486 18 H 2.892895 4.970336 5.914790 3.975836 3.060794 19 H 1.108867 3.421017 5.305226 1.750878 2.457530 16 17 18 19 16 O 0.000000 17 O 2.581410 0.000000 18 H 3.545313 2.080244 0.000000 19 H 2.741814 3.078652 2.570489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522438 0.7036541 0.5779629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1610798667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774265627312E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226304 0.000129147 0.000556144 2 6 -0.000080065 0.000024276 0.000309843 3 6 -0.000025337 -0.000061177 -0.000164256 4 6 -0.000036187 -0.000078519 -0.000409386 5 6 -0.000184670 0.000022965 -0.000234790 6 6 -0.000234106 0.000105149 0.000284556 7 1 0.000005169 -0.000008905 -0.000027764 8 1 -0.000009098 0.000012097 0.000085881 9 1 -0.000001806 0.000000298 0.000043083 10 6 0.000062682 -0.000107953 -0.000348113 11 6 -0.000019987 -0.000278744 -0.000606062 12 1 -0.000019820 0.000004867 -0.000038812 13 1 -0.000022770 0.000016174 0.000041015 14 1 -0.000013379 0.000005719 -0.000091602 15 16 0.001119214 0.000031727 0.000180757 16 8 -0.000171641 0.000524944 0.001238675 17 8 -0.000142729 -0.000263127 -0.000716289 18 1 0.000018687 -0.000008410 -0.000036464 19 1 -0.000017852 -0.000070527 -0.000066414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238675 RMS 0.000304023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016712719 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.22308 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.181816 0.290970 -0.320358 2 6 0 -2.148890 1.198471 -0.068847 3 6 0 -0.874841 0.731303 0.270035 4 6 0 -0.631407 -0.655675 0.350464 5 6 0 -1.674224 -1.560262 0.103861 6 6 0 -2.944222 -1.084887 -0.231138 7 1 0 0.061508 2.715674 0.209688 8 1 0 -4.171741 0.655817 -0.588974 9 1 0 -2.336187 2.269029 -0.144058 10 6 0 0.280961 1.666268 0.492931 11 6 0 0.740553 -1.117281 0.664538 12 1 0 -1.495532 -2.631539 0.171955 13 1 0 -3.752090 -1.789233 -0.426290 14 1 0 0.873639 -2.208264 0.555903 15 16 0 1.920956 -0.271053 -0.471996 16 8 0 3.214866 -0.364361 0.198887 17 8 0 1.350633 1.320462 -0.393080 18 1 0 0.645817 1.643791 1.537656 19 1 0 1.011204 -0.906803 1.719298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397767 0.000000 3 C 2.421691 1.398673 0.000000 4 C 2.801915 2.432372 1.410474 0.000000 5 C 2.424841 2.804593 2.432673 1.402341 0.000000 6 C 1.399068 2.423347 2.798581 2.423138 1.396818 7 H 4.084029 2.695431 2.195022 3.444698 4.616015 8 H 1.088678 2.157993 3.407806 3.890568 3.410076 9 H 2.158446 1.089418 2.161390 3.421216 3.893987 10 C 3.813621 2.537441 1.503237 2.498826 3.792706 11 C 4.282309 3.774843 2.486442 1.481215 2.518281 12 H 3.409836 3.892793 3.421050 2.163936 1.088210 13 H 2.159555 3.409456 3.887998 3.409834 2.156621 14 H 4.843627 4.596938 3.432194 2.172073 2.667556 15 S 5.135869 4.345766 3.061342 2.709047 3.862511 16 O 6.451095 5.593211 4.234531 3.860267 5.034125 17 O 4.648466 3.516627 2.395739 2.895937 4.206576 18 H 4.464652 3.254159 2.179885 2.885874 4.207650 19 H 4.814174 4.197122 2.888065 2.152891 3.201276 6 7 8 9 10 6 C 0.000000 7 H 4.865491 0.000000 8 H 2.159838 4.775068 0.000000 9 H 3.409698 2.464462 2.483881 0.000000 10 C 4.300573 1.108891 4.692343 2.760170 0.000000 11 C 3.792209 3.919124 5.370829 4.646209 2.826450 12 H 2.157156 5.569424 4.306718 4.982182 4.661555 13 H 1.089422 5.936513 2.486130 4.307427 5.389894 14 H 4.056781 5.002458 5.913507 5.553295 3.920106 15 S 4.938653 3.583682 6.163906 4.968182 2.715489 16 O 6.215983 4.407993 7.498231 6.153580 3.580184 17 O 4.925211 1.992935 5.565675 3.815027 1.431361 18 H 4.843830 1.803843 5.357940 3.480149 1.106832 19 H 4.413763 4.037720 5.884966 4.976247 2.942435 11 12 13 14 15 11 C 0.000000 12 H 2.745121 0.000000 13 H 4.671752 2.481820 0.000000 14 H 1.104426 2.437119 4.747385 0.000000 15 S 1.844224 4.202256 5.872854 2.430275 0.000000 16 O 2.627917 5.227683 7.138599 3.001464 1.460477 17 O 2.726416 4.902879 5.975708 3.685105 1.692458 18 H 2.897383 4.972822 5.914755 3.981717 3.054719 19 H 1.109086 3.413607 5.298226 1.751061 2.456338 16 17 18 19 16 O 0.000000 17 O 2.581554 0.000000 18 H 3.524910 2.080636 0.000000 19 H 2.731670 3.088375 2.583027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586962 0.7023213 0.5769028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368717912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775813272423E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202323 0.000121038 0.000526413 2 6 -0.000067770 0.000023788 0.000307749 3 6 -0.000021163 -0.000056085 -0.000144312 4 6 -0.000030915 -0.000071354 -0.000379883 5 6 -0.000168402 0.000023388 -0.000229804 6 6 -0.000207584 0.000101395 0.000254596 7 1 0.000005346 -0.000008558 -0.000027010 8 1 -0.000006585 0.000010804 0.000081244 9 1 -0.000000856 -0.000000293 0.000042875 10 6 0.000065197 -0.000101422 -0.000333970 11 6 -0.000015861 -0.000263828 -0.000566604 12 1 -0.000018421 0.000005413 -0.000038080 13 1 -0.000020341 0.000015095 0.000036079 14 1 -0.000012643 0.000007260 -0.000085969 15 16 0.001042614 0.000017863 0.000187167 16 8 -0.000199560 0.000512790 0.001164014 17 8 -0.000142760 -0.000263176 -0.000694459 18 1 0.000018953 -0.000007356 -0.000035911 19 1 -0.000016926 -0.000066761 -0.000064134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164014 RMS 0.000287384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017715963 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.49238 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.186114 0.293622 -0.309184 2 6 0 -2.150576 1.199282 -0.062265 3 6 0 -0.874706 0.730034 0.267190 4 6 0 -0.631893 -0.657240 0.342436 5 6 0 -1.677202 -1.560056 0.099051 6 6 0 -2.948997 -1.082725 -0.225972 7 1 0 0.062787 2.713616 0.202688 8 1 0 -4.177602 0.660141 -0.569591 9 1 0 -2.337274 2.270234 -0.133259 10 6 0 0.282435 1.664246 0.485839 11 6 0 0.739742 -1.122779 0.652395 12 1 0 -1.499052 -2.631713 0.162519 13 1 0 -3.758731 -1.785816 -0.417835 14 1 0 0.870803 -2.213101 0.534065 15 16 0 1.928475 -0.270930 -0.471084 16 8 0 3.213414 -0.356226 0.218379 17 8 0 1.348156 1.316455 -0.404293 18 1 0 0.650959 1.642118 1.529251 19 1 0 1.008402 -0.922600 1.709894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397687 0.000000 3 C 2.421832 1.398778 0.000000 4 C 2.802284 2.432460 1.410373 0.000000 5 C 2.424787 2.804292 2.432444 1.402492 0.000000 6 C 1.399099 2.423186 2.798569 2.423447 1.396763 7 H 4.083349 2.694881 2.194914 3.444529 4.615471 8 H 1.088667 2.157982 3.407963 3.890930 3.410038 9 H 2.158350 1.089419 2.161407 3.421216 3.893686 10 C 3.813333 2.536957 1.503175 2.499172 3.792876 11 C 4.282893 3.775798 2.487518 1.481278 2.517740 12 H 3.409731 3.892498 3.420835 2.163996 1.088216 13 H 2.159574 3.409312 3.887977 3.410105 2.156596 14 H 4.842861 4.596596 3.432210 2.171524 2.666089 15 S 5.148199 4.355148 3.066725 2.714136 3.871408 16 O 6.454037 5.592027 4.230257 3.859066 5.038013 17 O 4.649176 3.517363 2.394973 2.893730 4.204814 18 H 4.463342 3.252327 2.179988 2.888129 4.209480 19 H 4.811428 4.197866 2.891141 2.151959 3.195878 6 7 8 9 10 6 C 0.000000 7 H 4.864853 0.000000 8 H 2.159890 4.774314 0.000000 9 H 3.409565 2.463684 2.483866 0.000000 10 C 4.300543 1.108871 4.691917 2.759235 0.000000 11 C 3.792087 3.921534 5.371436 4.647345 2.829202 12 H 2.156996 5.568976 4.306614 4.981886 4.661920 13 H 1.089413 5.935818 2.486200 4.307328 5.389859 14 H 4.055400 5.003522 5.912695 5.553140 3.922030 15 S 4.950638 3.583612 6.177440 4.976771 2.714785 16 O 6.220977 4.398935 7.502068 6.150779 3.569942 17 O 4.924773 1.993152 5.567053 3.816484 1.431452 18 H 4.844095 1.803836 5.355784 3.476781 1.106801 19 H 4.408426 4.048200 5.881816 4.978449 2.952476 11 12 13 14 15 11 C 0.000000 12 H 2.743913 0.000000 13 H 4.671324 2.481633 0.000000 14 H 1.104527 2.435055 4.745658 0.000000 15 S 1.844163 4.209832 5.885748 2.429202 0.000000 16 O 2.625839 5.233383 7.145580 3.005906 1.460720 17 O 2.727017 4.900602 5.975330 3.683225 1.691456 18 H 2.901968 4.975554 5.915002 3.987660 3.048464 19 H 1.109304 3.406283 5.291308 1.751256 2.455172 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 3.503989 2.081041 0.000000 19 H 2.721667 3.098159 2.595800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648561 0.7010772 0.5759304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1169918439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777275120981E-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=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180522 0.000112786 0.000497270 2 6 -0.000056243 0.000022463 0.000301579 3 6 -0.000017357 -0.000051637 -0.000128282 4 6 -0.000026339 -0.000065095 -0.000352835 5 6 -0.000154286 0.000023599 -0.000222626 6 6 -0.000184332 0.000097210 0.000229319 7 1 0.000005398 -0.000008213 -0.000026307 8 1 -0.000004259 0.000009530 0.000076742 9 1 0.000000071 -0.000000907 0.000042085 10 6 0.000066178 -0.000094996 -0.000319816 11 6 -0.000012133 -0.000249704 -0.000529939 12 1 -0.000017223 0.000005891 -0.000036967 13 1 -0.000018164 0.000014119 0.000031995 14 1 -0.000011932 0.000008860 -0.000080700 15 16 0.000970174 0.000007843 0.000192412 16 8 -0.000223280 0.000497673 0.001089324 17 8 -0.000138361 -0.000259880 -0.000665978 18 1 0.000018738 -0.000006318 -0.000035109 19 1 -0.000016128 -0.000063224 -0.000062166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089324 RMS 0.000270995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018859375 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 10.76169 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.190191 0.296268 -0.297993 2 6 0 -2.152125 1.200095 -0.055465 3 6 0 -0.874489 0.728781 0.264497 4 6 0 -0.632326 -0.658783 0.334512 5 6 0 -1.680059 -1.559823 0.094127 6 6 0 -2.953548 -1.080553 -0.221021 7 1 0 0.064142 2.711550 0.195452 8 1 0 -4.183173 0.664444 -0.550196 9 1 0 -2.338225 2.271433 -0.122089 10 6 0 0.284004 1.662260 0.478647 11 6 0 0.738962 -1.128293 0.640325 12 1 0 -1.502465 -2.631849 0.152851 13 1 0 -3.765070 -1.782395 -0.409840 14 1 0 0.867978 -2.217851 0.512231 15 16 0 1.935839 -0.270879 -0.470095 16 8 0 3.211516 -0.347871 0.237817 17 8 0 1.345638 1.312293 -0.415666 18 1 0 0.656329 1.640640 1.520688 19 1 0 1.005642 -0.938481 1.700460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397607 0.000000 3 C 2.421971 1.398881 0.000000 4 C 2.802653 2.432550 1.410276 0.000000 5 C 2.424734 2.803993 2.432216 1.402642 0.000000 6 C 1.399129 2.423024 2.798554 2.423754 1.396708 7 H 4.082617 2.694308 2.194805 3.444350 4.614882 8 H 1.088656 2.157971 3.408116 3.891292 3.410000 9 H 2.158255 1.089420 2.161423 3.421219 3.893386 10 C 3.813022 2.536453 1.503113 2.499534 3.793048 11 C 4.283464 3.776758 2.488612 1.481348 2.517183 12 H 3.409626 3.892204 3.420622 2.164055 1.088222 13 H 2.159591 3.409167 3.887955 3.410374 2.156569 14 H 4.842107 4.596266 3.432230 2.170988 2.664640 15 S 5.160180 4.364302 3.071951 2.719068 3.880005 16 O 6.456304 5.590247 4.225556 3.857608 5.041526 17 O 4.649720 3.518051 2.394174 2.891409 4.202830 18 H 4.462136 3.250500 2.180116 2.890500 4.211502 19 H 4.808684 4.198604 2.894243 2.151042 3.190511 6 7 8 9 10 6 C 0.000000 7 H 4.864150 0.000000 8 H 2.159942 4.773502 0.000000 9 H 3.409431 2.462906 2.483852 0.000000 10 C 4.300500 1.108850 4.691463 2.758272 0.000000 11 C 3.791942 3.923989 5.372026 4.648494 2.832015 12 H 2.156836 5.568482 4.306509 4.981592 4.662294 13 H 1.089404 5.935047 2.486269 4.307227 5.389810 14 H 4.054031 5.004548 5.911895 5.552997 3.923954 15 S 4.962229 3.583446 6.190602 4.985186 2.713981 16 O 6.225382 4.389511 7.505143 6.147350 3.559347 17 O 4.924084 1.993394 5.568263 3.817982 1.431552 18 H 4.844550 1.803824 5.353718 3.473323 1.106771 19 H 4.403120 4.058842 5.878658 4.980631 2.962675 11 12 13 14 15 11 C 0.000000 12 H 2.742682 0.000000 13 H 4.670866 2.481445 0.000000 14 H 1.104622 2.433013 4.743940 0.000000 15 S 1.844100 4.217129 5.898192 2.428166 0.000000 16 O 2.623852 5.238836 7.151927 3.010698 1.460965 17 O 2.727569 4.898077 5.974651 3.681178 1.690483 18 H 2.906692 4.978508 5.915477 3.993713 3.042083 19 H 1.109519 3.398999 5.284434 1.751465 2.454031 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 3.482659 2.081448 0.000000 19 H 2.711831 3.107985 2.608871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707294 0.6999142 0.5750374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009046156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778652215070E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.69D-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 -0.000160635 0.000104431 0.000468521 2 6 -0.000045517 0.000020476 0.000291940 3 6 -0.000014030 -0.000047668 -0.000115475 4 6 -0.000022375 -0.000059560 -0.000327792 5 6 -0.000141934 0.000023632 -0.000213535 6 6 -0.000163774 0.000092595 0.000207983 7 1 0.000005336 -0.000007862 -0.000025607 8 1 -0.000002093 0.000008275 0.000072339 9 1 0.000000955 -0.000001522 0.000040794 10 6 0.000065789 -0.000088624 -0.000305452 11 6 -0.000008714 -0.000236131 -0.000495611 12 1 -0.000016183 0.000006298 -0.000035522 13 1 -0.000016185 0.000013213 0.000028627 14 1 -0.000011240 0.000010560 -0.000075722 15 16 0.000901456 0.000001121 0.000196562 16 8 -0.000243070 0.000479485 0.001014736 17 8 -0.000130482 -0.000253547 -0.000632229 18 1 0.000018132 -0.000005309 -0.000034057 19 1 -0.000015439 -0.000059864 -0.000060502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014736 RMS 0.000254766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020177505 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.03100 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194064 0.298900 -0.286780 2 6 0 -2.153535 1.200899 -0.048497 3 6 0 -0.874188 0.727534 0.261907 4 6 0 -0.632710 -0.660308 0.326666 5 6 0 -1.682818 -1.559568 0.089122 6 6 0 -2.957909 -1.078378 -0.216228 7 1 0 0.065555 2.709477 0.187962 8 1 0 -4.188474 0.668717 -0.530778 9 1 0 -2.339030 2.272612 -0.110636 10 6 0 0.285650 1.660311 0.471353 11 6 0 0.738209 -1.133832 0.628291 12 1 0 -1.505803 -2.631949 0.143012 13 1 0 -3.771155 -1.778972 -0.402188 14 1 0 0.865164 -2.222519 0.490329 15 16 0 1.943060 -0.270879 -0.469028 16 8 0 3.209181 -0.339325 0.257188 17 8 0 1.343128 1.308005 -0.427127 18 1 0 0.661845 1.639370 1.511986 19 1 0 1.002908 -0.954485 1.690966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397527 0.000000 3 C 2.422108 1.398983 0.000000 4 C 2.803022 2.432643 1.410181 0.000000 5 C 2.424680 2.803693 2.431990 1.402791 0.000000 6 C 1.399158 2.422861 2.798540 2.424060 1.396653 7 H 4.081835 2.693711 2.194694 3.444163 4.614252 8 H 1.088646 2.157959 3.408269 3.891654 3.409962 9 H 2.158158 1.089421 2.161438 3.421225 3.893086 10 C 3.812691 2.535927 1.503051 2.499918 3.793229 11 C 4.284022 3.777723 2.489728 1.481425 2.516610 12 H 3.409520 3.891910 3.420410 2.164114 1.088228 13 H 2.159608 3.409021 3.887932 3.410642 2.156542 14 H 4.841362 4.595941 3.432250 2.170464 2.663209 15 S 5.171837 4.373222 3.077009 2.723853 3.888347 16 O 6.457924 5.587885 4.220440 3.855902 5.044689 17 O 4.650172 3.518733 2.393367 2.889013 4.200695 18 H 4.460992 3.248650 2.180261 2.892987 4.213691 19 H 4.805937 4.199351 2.897393 2.150139 3.185146 6 7 8 9 10 6 C 0.000000 7 H 4.863388 0.000000 8 H 2.159993 4.772635 0.000000 9 H 3.409295 2.462121 2.483836 0.000000 10 C 4.300448 1.108829 4.690981 2.757275 0.000000 11 C 3.791777 3.926496 5.372599 4.649653 2.834902 12 H 2.156676 5.567946 4.306404 4.981298 4.662682 13 H 1.089396 5.934205 2.486337 4.307124 5.389750 14 H 4.052674 5.005535 5.911105 5.552857 3.925884 15 S 4.973475 3.583181 6.203415 4.993404 2.713083 16 O 6.229231 4.379768 7.507485 6.143302 3.548443 17 O 4.923233 1.993652 5.569385 3.819544 1.431659 18 H 4.845151 1.803810 5.351695 3.469747 1.106742 19 H 4.397819 4.069677 5.875489 4.982818 2.973058 11 12 13 14 15 11 C 0.000000 12 H 2.741430 0.000000 13 H 4.670381 2.481256 0.000000 14 H 1.104714 2.430997 4.742233 0.000000 15 S 1.844034 4.224204 5.910250 2.427164 0.000000 16 O 2.621957 5.244066 7.157684 3.015823 1.461211 17 O 2.728076 4.895376 5.973771 3.678965 1.689542 18 H 2.911597 4.981662 5.916131 3.999914 3.035619 19 H 1.109734 3.391707 5.277571 1.751688 2.452912 16 17 18 19 16 O 0.000000 17 O 2.581499 0.000000 18 H 3.461022 2.081853 0.000000 19 H 2.702181 3.117841 2.622298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763204 0.6988254 0.5742161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881102115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779945095831E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-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 -0.000142424 0.000096049 0.000440002 2 6 -0.000035638 0.000017989 0.000279397 3 6 -0.000011225 -0.000044050 -0.000105230 4 6 -0.000018933 -0.000054567 -0.000304348 5 6 -0.000131040 0.000023508 -0.000202823 6 6 -0.000145381 0.000087555 0.000189909 7 1 0.000005176 -0.000007504 -0.000024871 8 1 -0.000000063 0.000007038 0.000067999 9 1 0.000001780 -0.000002118 0.000039095 10 6 0.000064200 -0.000082282 -0.000290717 11 6 -0.000005554 -0.000222917 -0.000463163 12 1 -0.000015265 0.000006632 -0.000033800 13 1 -0.000014366 0.000012350 0.000025842 14 1 -0.000010566 0.000012389 -0.000070962 15 16 0.000836021 -0.000002866 0.000199648 16 8 -0.000259114 0.000458304 0.000940394 17 8 -0.000119993 -0.000244533 -0.000594478 18 1 0.000017223 -0.000004343 -0.000032769 19 1 -0.000014838 -0.000056632 -0.000059126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940394 RMS 0.000238642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021706883 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.30031 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.197746 0.301510 -0.275541 2 6 0 -2.154806 1.201684 -0.041410 3 6 0 -0.873804 0.726288 0.259377 4 6 0 -0.633049 -0.661821 0.318873 5 6 0 -1.685498 -1.559295 0.084065 6 6 0 -2.962105 -1.076204 -0.211539 7 1 0 0.067006 2.707395 0.180202 8 1 0 -4.193520 0.672949 -0.511323 9 1 0 -2.339679 2.273761 -0.098978 10 6 0 0.287356 1.658402 0.463952 11 6 0 0.737481 -1.139403 0.616253 12 1 0 -1.509089 -2.632017 0.133059 13 1 0 -3.777029 -1.775553 -0.394773 14 1 0 0.862359 -2.227106 0.468292 15 16 0 1.950149 -0.270913 -0.467886 16 8 0 3.206417 -0.330622 0.276483 17 8 0 1.340669 1.303623 -0.438614 18 1 0 0.667435 1.638315 1.503162 19 1 0 1.000191 -0.970654 1.681377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397446 0.000000 3 C 2.422247 1.399085 0.000000 4 C 2.803392 2.432735 1.410089 0.000000 5 C 2.424625 2.803391 2.431763 1.402941 0.000000 6 C 1.399185 2.422695 2.798525 2.424367 1.396598 7 H 4.081003 2.693088 2.194578 3.443969 4.613584 8 H 1.088635 2.157947 3.408422 3.892017 3.409923 9 H 2.158061 1.089422 2.161453 3.421232 3.892785 10 C 3.812341 2.535377 1.502990 2.500326 3.793421 11 C 4.284569 3.778694 2.490864 1.481509 2.516020 12 H 3.409413 3.891614 3.420199 2.164173 1.088234 13 H 2.159624 3.408874 3.887910 3.410910 2.156515 14 H 4.840623 4.595615 3.432265 2.169951 2.661799 15 S 5.183193 4.381904 3.081888 2.728500 3.896473 16 O 6.458918 5.584955 4.214920 3.853957 5.047523 17 O 4.650595 3.519447 2.392571 2.886576 4.198474 18 H 4.459872 3.246751 2.180416 2.895587 4.216022 19 H 4.803187 4.200125 2.900613 2.149248 3.179753 6 7 8 9 10 6 C 0.000000 7 H 4.862571 0.000000 8 H 2.160044 4.771715 0.000000 9 H 3.409157 2.461323 2.483819 0.000000 10 C 4.300391 1.108807 4.690473 2.756242 0.000000 11 C 3.791592 3.929062 5.373157 4.650823 2.837873 12 H 2.156516 5.567371 4.306298 4.981002 4.663089 13 H 1.089387 5.933298 2.486405 4.307019 5.389684 14 H 4.051330 5.006484 5.910319 5.552715 3.927826 15 S 4.984421 3.582815 6.215902 5.001409 2.712095 16 O 6.232553 4.369750 7.509118 6.138645 3.537269 17 O 4.922297 1.993923 5.570484 3.821189 1.431769 18 H 4.845862 1.803793 5.349670 3.466032 1.106716 19 H 4.392501 4.080735 5.872308 4.985040 2.983654 11 12 13 14 15 11 C 0.000000 12 H 2.740155 0.000000 13 H 4.669868 2.481067 0.000000 14 H 1.104801 2.429012 4.740538 0.000000 15 S 1.843962 4.231108 5.921981 2.426191 0.000000 16 O 2.620156 5.249094 7.162886 3.021266 1.461458 17 O 2.728545 4.892565 5.972779 3.676589 1.688635 18 H 2.916716 4.984995 5.916918 4.006299 3.029115 19 H 1.109947 3.384362 5.270683 1.751926 2.451813 16 17 18 19 16 O 0.000000 17 O 2.581305 0.000000 18 H 3.439169 2.082248 0.000000 19 H 2.692731 3.127718 2.636134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816312 0.6978047 0.5734596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781514187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781154025761E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125692 0.000087681 0.000411582 2 6 -0.000026581 0.000015153 0.000264517 3 6 -0.000009005 -0.000040660 -0.000096969 4 6 -0.000015948 -0.000050009 -0.000282147 5 6 -0.000121281 0.000023257 -0.000190786 6 6 -0.000128759 0.000082142 0.000174429 7 1 0.000004933 -0.000007137 -0.000024066 8 1 0.000001840 0.000005824 0.000063702 9 1 0.000002535 -0.000002680 0.000037051 10 6 0.000061605 -0.000075970 -0.000275498 11 6 -0.000002610 -0.000209913 -0.000432156 12 1 -0.000014439 0.000006894 -0.000031840 13 1 -0.000012672 0.000011511 0.000023535 14 1 -0.000009908 0.000014363 -0.000066352 15 16 0.000773470 -0.000004649 0.000201667 16 8 -0.000271570 0.000434338 0.000866459 17 8 -0.000107699 -0.000233229 -0.000553840 18 1 0.000016087 -0.000003429 -0.000031270 19 1 -0.000014309 -0.000053485 -0.000058019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866459 RMS 0.000222603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023494095 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.56962 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201250 0.304089 -0.264271 2 6 0 -2.155938 1.202443 -0.034243 3 6 0 -0.873337 0.725039 0.256867 4 6 0 -0.633347 -0.663327 0.311111 5 6 0 -1.688115 -1.559008 0.078983 6 6 0 -2.966161 -1.074038 -0.206906 7 1 0 0.068477 2.705306 0.172163 8 1 0 -4.198327 0.677132 -0.491822 9 1 0 -2.340168 2.274871 -0.087185 10 6 0 0.289108 1.656538 0.456442 11 6 0 0.736774 -1.145013 0.604176 12 1 0 -1.512345 -2.632055 0.123045 13 1 0 -3.782730 -1.772143 -0.387498 14 1 0 0.859561 -2.231608 0.446051 15 16 0 1.957117 -0.270963 -0.466667 16 8 0 3.203230 -0.321792 0.295699 17 8 0 1.338299 1.299176 -0.450075 18 1 0 0.673039 1.637483 1.494231 19 1 0 0.997481 -0.987023 1.671661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397365 0.000000 3 C 2.422387 1.399187 0.000000 4 C 2.803762 2.432828 1.409999 0.000000 5 C 2.424568 2.803086 2.431537 1.403090 0.000000 6 C 1.399211 2.422528 2.798513 2.424674 1.396542 7 H 4.080127 2.692438 2.194458 3.443770 4.612881 8 H 1.088625 2.157935 3.408576 3.892379 3.409883 9 H 2.157962 1.089424 2.161467 3.421239 3.892481 10 C 3.811974 2.534803 1.502930 2.500763 3.793629 11 C 4.285106 3.779671 2.492022 1.481601 2.515414 12 H 3.409305 3.891314 3.419988 2.164231 1.088241 13 H 2.159640 3.408724 3.887890 3.411178 2.156488 14 H 4.839887 4.595283 3.432272 2.169445 2.660411 15 S 5.194266 4.390346 3.086583 2.733019 3.904422 16 O 6.459308 5.581473 4.209010 3.851780 5.050042 17 O 4.651045 3.520222 2.391805 2.884130 4.196224 18 H 4.458742 3.244781 2.180574 2.898299 4.218474 19 H 4.800432 4.200943 2.903922 2.148366 3.174306 6 7 8 9 10 6 C 0.000000 7 H 4.861704 0.000000 8 H 2.160094 4.770743 0.000000 9 H 3.409016 2.460509 2.483799 0.000000 10 C 4.300332 1.108787 4.689938 2.755169 0.000000 11 C 3.791388 3.931693 5.373700 4.652005 2.840936 12 H 2.156355 5.566762 4.306191 4.980703 4.663520 13 H 1.089380 5.932332 2.486474 4.306912 5.389615 14 H 4.049997 5.007390 5.909536 5.552563 3.929784 15 S 4.995105 3.582352 6.228083 5.009185 2.711023 16 O 6.235373 4.359503 7.510066 6.133394 3.525867 17 O 4.921346 1.994199 5.571616 3.822929 1.431880 18 H 4.846647 1.803775 5.347606 3.462160 1.106694 19 H 4.387145 4.092046 5.869114 4.987323 2.994489 11 12 13 14 15 11 C 0.000000 12 H 2.738853 0.000000 13 H 4.669328 2.480877 0.000000 14 H 1.104885 2.427062 4.738858 0.000000 15 S 1.843883 4.237887 5.933435 2.425245 0.000000 16 O 2.618445 5.253929 7.167559 3.027010 1.461705 17 O 2.728980 4.889705 5.971754 3.674053 1.687764 18 H 2.922078 4.988487 5.917797 4.012896 3.022605 19 H 1.110159 3.376917 5.263740 1.752180 2.450733 16 17 18 19 16 O 0.000000 17 O 2.581024 0.000000 18 H 3.417178 2.082630 0.000000 19 H 2.683493 3.137615 2.650429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866621 0.6968467 0.5727616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706172039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782279160622E-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 -0.000110268 0.000079404 0.000383189 2 6 -0.000018366 0.000012104 0.000247793 3 6 -0.000007369 -0.000037418 -0.000090157 4 6 -0.000013345 -0.000045778 -0.000260886 5 6 -0.000112430 0.000022900 -0.000177691 6 6 -0.000113557 0.000076397 0.000160963 7 1 0.000004627 -0.000006764 -0.000023169 8 1 0.000003630 0.000004636 0.000059422 9 1 0.000003211 -0.000003197 0.000034739 10 6 0.000058194 -0.000069699 -0.000259729 11 6 0.000000169 -0.000197000 -0.000402227 12 1 -0.000013676 0.000007086 -0.000029703 13 1 -0.000011071 0.000010687 0.000021596 14 1 -0.000009263 0.000016494 -0.000061828 15 16 0.000713487 -0.000004751 0.000202687 16 8 -0.000280623 0.000407904 0.000793055 17 8 -0.000094302 -0.000220044 -0.000511310 18 1 0.000014790 -0.000002579 -0.000029588 19 1 -0.000013836 -0.000050382 -0.000057155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793055 RMS 0.000206655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025603247 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83894 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204586 0.306632 -0.252968 2 6 0 -2.156932 1.203169 -0.027035 3 6 0 -0.872789 0.723782 0.254344 4 6 0 -0.633608 -0.664827 0.303361 5 6 0 -1.690682 -1.558710 0.073901 6 6 0 -2.970095 -1.071885 -0.202287 7 1 0 0.069953 2.703212 0.163837 8 1 0 -4.202906 0.681257 -0.472270 9 1 0 -2.340491 2.275933 -0.075320 10 6 0 0.290892 1.654721 0.448823 11 6 0 0.736087 -1.150666 0.592025 12 1 0 -1.515588 -2.632066 0.113019 13 1 0 -3.788284 -1.768747 -0.380275 14 1 0 0.856771 -2.236023 0.423543 15 16 0 1.963975 -0.271013 -0.465373 16 8 0 3.199628 -0.312870 0.314831 17 8 0 1.336048 1.294690 -0.461467 18 1 0 0.678603 1.636878 1.485207 19 1 0 0.994770 -1.003629 1.661785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.422531 1.399289 0.000000 4 C 2.804133 2.432918 1.409910 0.000000 5 C 2.424509 2.802776 2.431312 1.403240 0.000000 6 C 1.399236 2.422357 2.798504 2.424984 1.396487 7 H 4.079207 2.691762 2.194333 3.443567 4.612147 8 H 1.088614 2.157923 3.408732 3.892741 3.409842 9 H 2.157861 1.089426 2.161481 3.421245 3.892172 10 C 3.811590 2.534203 1.502871 2.501232 3.793855 11 C 4.285631 3.780653 2.493204 1.481699 2.514789 12 H 3.409194 3.891011 3.419778 2.164289 1.088247 13 H 2.159655 3.408574 3.887873 3.411448 2.156461 14 H 4.839150 4.594939 3.432266 2.168947 2.659045 15 S 5.205075 4.398548 3.091090 2.737422 3.912223 16 O 6.459112 5.577453 4.202723 3.849377 5.052256 17 O 4.651567 3.521082 2.391083 2.881703 4.193995 18 H 4.457574 3.242722 2.180730 2.901121 4.221028 19 H 4.797672 4.201822 2.907339 2.147492 3.168777 6 7 8 9 10 6 C 0.000000 7 H 4.860792 0.000000 8 H 2.160144 4.769723 0.000000 9 H 3.408872 2.459676 2.483777 0.000000 10 C 4.300274 1.108768 4.689378 2.754053 0.000000 11 C 3.791164 3.934394 5.374227 4.653199 2.844099 12 H 2.156194 5.566122 4.306083 4.980401 4.663976 13 H 1.089372 5.931313 2.486543 4.306802 5.389547 14 H 4.048676 5.008250 5.908750 5.552395 3.931761 15 S 5.005562 3.581793 6.239974 5.016722 2.709873 16 O 6.237707 4.349070 7.510347 6.127563 3.514272 17 O 4.920438 1.994476 5.572828 3.824772 1.431991 18 H 4.847476 1.803758 5.345471 3.458116 1.106676 19 H 4.381732 4.103634 5.865908 4.989693 3.005586 11 12 13 14 15 11 C 0.000000 12 H 2.737524 0.000000 13 H 4.668761 2.480686 0.000000 14 H 1.104966 2.425152 4.737194 0.000000 15 S 1.843797 4.244580 5.944655 2.424321 0.000000 16 O 2.616824 5.258579 7.171726 3.033037 1.461954 17 O 2.729388 4.886846 5.970763 3.671359 1.686930 18 H 2.927708 4.992119 5.918732 4.019730 3.016122 19 H 1.110371 3.369330 5.256712 1.752450 2.449670 16 17 18 19 16 O 0.000000 17 O 2.580662 0.000000 18 H 3.395123 2.082994 0.000000 19 H 2.674477 3.147529 2.665224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914117 0.6959469 0.5721167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651454789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783320676895E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096022 0.000071259 0.000354765 2 6 -0.000010982 0.000008962 0.000229722 3 6 -0.000006310 -0.000034241 -0.000084363 4 6 -0.000011068 -0.000041826 -0.000240300 5 6 -0.000104240 0.000022466 -0.000163811 6 6 -0.000099523 0.000070408 0.000148995 7 1 0.000004273 -0.000006387 -0.000022164 8 1 0.000005314 0.000003483 0.000055140 9 1 0.000003802 -0.000003661 0.000032221 10 6 0.000054153 -0.000063500 -0.000243393 11 6 0.000002803 -0.000184082 -0.000373048 12 1 -0.000012957 0.000007214 -0.000027432 13 1 -0.000009543 0.000009870 0.000019933 14 1 -0.000008629 0.000018786 -0.000057333 15 16 0.000655753 -0.000003670 0.000202709 16 8 -0.000286381 0.000379388 0.000720361 17 8 -0.000080422 -0.000205373 -0.000467730 18 1 0.000013390 -0.000001803 -0.000027760 19 1 -0.000013411 -0.000047294 -0.000056513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720361 RMS 0.000190822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028115009 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10825 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207761 0.309131 -0.241631 2 6 0 -2.157791 1.203857 -0.019817 3 6 0 -0.872161 0.722516 0.251782 4 6 0 -0.633835 -0.666323 0.295608 5 6 0 -1.693210 -1.558404 0.068842 6 6 0 -2.973921 -1.069750 -0.197642 7 1 0 0.071418 2.701116 0.155223 8 1 0 -4.207264 0.685318 -0.452665 9 1 0 -2.340647 2.276943 -0.063440 10 6 0 0.292697 1.652955 0.441094 11 6 0 0.735419 -1.156364 0.579770 12 1 0 -1.518831 -2.632052 0.103024 13 1 0 -3.793715 -1.765374 -0.373029 14 1 0 0.853986 -2.240341 0.400711 15 16 0 1.970729 -0.271050 -0.464002 16 8 0 3.195614 -0.303887 0.333880 17 8 0 1.333941 1.290190 -0.472754 18 1 0 0.684084 1.636505 1.476105 19 1 0 0.992055 -1.020505 1.651717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397202 0.000000 3 C 2.422679 1.399392 0.000000 4 C 2.804503 2.433004 1.409821 0.000000 5 C 2.424448 2.802460 2.431087 1.403391 0.000000 6 C 1.399260 2.422185 2.798499 2.425295 1.396431 7 H 4.078248 2.691059 2.194202 3.443361 4.611386 8 H 1.088603 2.157911 3.408891 3.893102 3.409799 9 H 2.157759 1.089428 2.161494 3.421248 3.891858 10 C 3.811192 2.533578 1.502813 2.501735 3.794104 11 C 4.286146 3.781641 2.494410 1.481804 2.514144 12 H 3.409081 3.890701 3.419567 2.164347 1.088254 13 H 2.159670 3.408421 3.887861 3.411720 2.156434 14 H 4.838409 4.594578 3.432242 2.168453 2.657703 15 S 5.215632 4.406510 3.095407 2.741715 3.919905 16 O 6.458344 5.572911 4.196074 3.846751 5.054172 17 O 4.652199 3.522045 2.390417 2.879317 4.191833 18 H 4.456344 3.240559 2.180881 2.904049 4.223666 19 H 4.794909 4.202778 2.910883 2.146624 3.163143 6 7 8 9 10 6 C 0.000000 7 H 4.859839 0.000000 8 H 2.160193 4.768657 0.000000 9 H 3.408724 2.458820 2.483752 0.000000 10 C 4.300221 1.108750 4.688792 2.752892 0.000000 11 C 3.790920 3.937168 5.374740 4.654406 2.847369 12 H 2.156032 5.565456 4.305973 4.980092 4.664462 13 H 1.089364 5.930247 2.486615 4.306689 5.389483 14 H 4.047368 5.009059 5.907959 5.552204 3.933755 15 S 5.015819 3.581144 6.251589 5.024010 2.708650 16 O 6.239569 4.338497 7.509978 6.121170 3.502521 17 O 4.919623 1.994751 5.574157 3.826724 1.432099 18 H 4.848324 1.803742 5.343238 3.453890 1.106663 19 H 4.376245 4.115522 5.862693 4.992176 3.016968 11 12 13 14 15 11 C 0.000000 12 H 2.736162 0.000000 13 H 4.668166 2.480495 0.000000 14 H 1.105045 2.423287 4.735546 0.000000 15 S 1.843701 4.251221 5.955678 2.423416 0.000000 16 O 2.615289 5.263044 7.175401 3.039332 1.462202 17 O 2.729774 4.884037 5.969864 3.668508 1.686134 18 H 2.933627 4.995875 5.919693 4.026819 3.009690 19 H 1.110581 3.361560 5.249574 1.752735 2.448622 16 17 18 19 16 O 0.000000 17 O 2.580226 0.000000 18 H 3.373066 2.083338 0.000000 19 H 2.665690 3.157464 2.680557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958766 0.6951016 0.5715206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614218254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784278861298E-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 -0.000082821 0.000063360 0.000326304 2 6 -0.000004447 0.000005810 0.000210712 3 6 -0.000005787 -0.000031110 -0.000079189 4 6 -0.000009078 -0.000038053 -0.000220218 5 6 -0.000096597 0.000021962 -0.000149418 6 6 -0.000086409 0.000064210 0.000138063 7 1 0.000003891 -0.000006011 -0.000021045 8 1 0.000006886 0.000002371 0.000050866 9 1 0.000004303 -0.000004066 0.000029553 10 6 0.000049625 -0.000057393 -0.000226468 11 6 0.000005356 -0.000171151 -0.000344325 12 1 -0.000012262 0.000007279 -0.000025061 13 1 -0.000008071 0.000009058 0.000018468 14 1 -0.000008014 0.000021237 -0.000052821 15 16 0.000600085 -0.000001779 0.000201823 16 8 -0.000289023 0.000349213 0.000648493 17 8 -0.000066558 -0.000189654 -0.000423855 18 1 0.000011943 -0.000001107 -0.000025815 19 1 -0.000013023 -0.000044177 -0.000056066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648493 RMS 0.000175143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031134142 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.37757 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.210783 0.311581 -0.230260 2 6 0 -2.158515 1.204502 -0.012619 3 6 0 -0.871456 0.721239 0.249156 4 6 0 -0.634029 -0.667817 0.287839 5 6 0 -1.695707 -1.558094 0.063830 6 6 0 -2.977652 -1.067640 -0.192939 7 1 0 0.072859 2.699019 0.146322 8 1 0 -4.211409 0.689306 -0.433007 9 1 0 -2.340635 2.277895 -0.051595 10 6 0 0.294510 1.651244 0.433257 11 6 0 0.734767 -1.162110 0.567382 12 1 0 -1.522084 -2.632017 0.093102 13 1 0 -3.799041 -1.762028 -0.365696 14 1 0 0.851208 -2.244553 0.377500 15 16 0 1.977388 -0.271062 -0.462555 16 8 0 3.191192 -0.294875 0.352843 17 8 0 1.332000 1.285700 -0.483910 18 1 0 0.689445 1.636366 1.466936 19 1 0 0.989332 -1.037678 1.641426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397120 0.000000 3 C 2.422831 1.399496 0.000000 4 C 2.804873 2.433087 1.409733 0.000000 5 C 2.424383 2.802137 2.430863 1.403543 0.000000 6 C 1.399283 2.422009 2.798500 2.425609 1.396374 7 H 4.077252 2.690330 2.194064 3.443153 4.610601 8 H 1.088593 2.157898 3.409055 3.893463 3.409753 9 H 2.157653 1.089431 2.161507 3.421248 3.891538 10 C 3.810779 2.532927 1.502757 2.502274 3.794376 11 C 4.286650 3.782637 2.495642 1.481916 2.513478 12 H 3.408964 3.890385 3.419356 2.164404 1.088261 13 H 2.159686 3.408267 3.887854 3.411994 2.156408 14 H 4.837661 4.594193 3.432196 2.167963 2.656386 15 S 5.225950 4.414230 3.099533 2.745906 3.927487 16 O 6.457019 5.567860 4.189075 3.843908 5.055792 17 O 4.652970 3.523125 2.389816 2.876994 4.189773 18 H 4.455033 3.238282 2.181022 2.907080 4.226374 19 H 4.792147 4.203828 2.914573 2.145761 3.157384 6 7 8 9 10 6 C 0.000000 7 H 4.858851 0.000000 8 H 2.160243 4.767549 0.000000 9 H 3.408573 2.457941 2.483724 0.000000 10 C 4.300174 1.108735 4.688182 2.751684 0.000000 11 C 3.790656 3.940017 5.375238 4.655628 2.850750 12 H 2.155870 5.564766 4.305862 4.979778 4.664980 13 H 1.089357 5.929141 2.486688 4.306574 5.389426 14 H 4.046071 5.009808 5.907160 5.551983 3.935766 15 S 5.025898 3.580410 6.262937 5.031042 2.707363 16 O 6.240968 4.327823 7.508973 6.114232 3.490646 17 O 4.918941 1.995018 5.575631 3.828785 1.432202 18 H 4.849169 1.803727 5.340888 3.449476 1.106656 19 H 4.370670 4.127730 5.859475 4.994799 3.028654 11 12 13 14 15 11 C 0.000000 12 H 2.734766 0.000000 13 H 4.667542 2.480304 0.000000 14 H 1.105123 2.421471 4.733918 0.000000 15 S 1.843595 4.257835 5.966530 2.422528 0.000000 16 O 2.613838 5.267321 7.178593 3.045880 1.462451 17 O 2.730143 4.881316 5.969104 3.665499 1.685375 18 H 2.939851 4.999737 5.920653 4.034176 3.003333 19 H 1.110791 3.353570 5.242302 1.753036 2.447588 16 17 18 19 16 O 0.000000 17 O 2.579722 0.000000 18 H 3.351064 2.083661 0.000000 19 H 2.657140 3.167422 2.696459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000525 0.6943080 0.5709692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591775313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785154171481E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070602 0.000055727 0.000297843 2 6 0.000001262 0.000002740 0.000191129 3 6 -0.000005758 -0.000027976 -0.000074311 4 6 -0.000007329 -0.000034459 -0.000200468 5 6 -0.000089340 0.000021411 -0.000134729 6 6 -0.000074063 0.000057899 0.000127778 7 1 0.000003494 -0.000005641 -0.000019804 8 1 0.000008354 0.000001307 0.000046592 9 1 0.000004712 -0.000004411 0.000026807 10 6 0.000044781 -0.000051426 -0.000209040 11 6 0.000007797 -0.000158168 -0.000315836 12 1 -0.000011579 0.000007293 -0.000022640 13 1 -0.000006637 0.000008257 0.000017122 14 1 -0.000007410 0.000023849 -0.000048239 15 16 0.000546327 0.000000470 0.000199987 16 8 -0.000288678 0.000317837 0.000577655 17 8 -0.000053151 -0.000173200 -0.000380251 18 1 0.000010483 -0.000000498 -0.000023792 19 1 -0.000012665 -0.000041010 -0.000055803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577655 RMS 0.000159665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034804052 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.64688 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.213656 0.313977 -0.218858 2 6 0 -2.159108 1.205101 -0.005464 3 6 0 -0.870677 0.719952 0.246450 4 6 0 -0.634193 -0.669307 0.280047 5 6 0 -1.698178 -1.557782 0.058883 6 6 0 -2.981296 -1.065560 -0.188151 7 1 0 0.074264 2.696925 0.137135 8 1 0 -4.215345 0.693216 -0.413301 9 1 0 -2.340457 2.278786 -0.039827 10 6 0 0.296325 1.649592 0.425315 11 6 0 0.734132 -1.167903 0.554838 12 1 0 -1.525353 -2.631963 0.083290 13 1 0 -3.804272 -1.758718 -0.358221 14 1 0 0.848434 -2.248648 0.353864 15 16 0 1.983955 -0.271038 -0.461031 16 8 0 3.186367 -0.285863 0.371719 17 8 0 1.330240 1.281240 -0.494911 18 1 0 0.694657 1.636465 1.457713 19 1 0 0.986598 -1.055173 1.630882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397037 0.000000 3 C 2.422990 1.399602 0.000000 4 C 2.805242 2.433164 1.409643 0.000000 5 C 2.424314 2.801807 2.430640 1.403697 0.000000 6 C 1.399305 2.421831 2.798507 2.425925 1.396316 7 H 4.076223 2.689577 2.193920 3.442943 4.609795 8 H 1.088582 2.157886 3.409222 3.893822 3.409704 9 H 2.157545 1.089434 2.161520 3.421243 3.891210 10 C 3.810353 2.532250 1.502703 2.502850 3.794675 11 C 4.287145 3.783639 2.496900 1.482033 2.512790 12 H 3.408845 3.890062 3.419145 2.164461 1.088268 13 H 2.159702 3.408112 3.887854 3.412272 2.156381 14 H 4.836903 4.593780 3.432122 2.167475 2.655098 15 S 5.236035 4.421708 3.103468 2.750003 3.934988 16 O 6.455145 5.562315 4.181742 3.840849 5.057117 17 O 4.653902 3.524331 2.389288 2.874751 4.187846 18 H 4.453625 3.235882 2.181152 2.910211 4.229137 19 H 4.789389 4.204990 2.918423 2.144905 3.151480 6 7 8 9 10 6 C 0.000000 7 H 4.857833 0.000000 8 H 2.160292 4.766401 0.000000 9 H 3.408419 2.457038 2.483691 0.000000 10 C 4.300137 1.108722 4.687547 2.750429 0.000000 11 C 3.790371 3.942943 5.375722 4.656865 2.854248 12 H 2.155706 5.564056 4.305749 4.979458 4.665533 13 H 1.089349 5.927999 2.486764 4.306456 5.389378 14 H 4.044788 5.010489 5.906350 5.551727 3.937792 15 S 5.035816 3.579598 6.274025 5.037812 2.706016 16 O 6.241911 4.317087 7.507344 6.106765 3.478679 17 O 4.918426 1.995275 5.577271 3.830955 1.432299 18 H 4.849993 1.803715 5.338402 3.444868 1.106655 19 H 4.364994 4.140275 5.856259 4.997584 3.040662 11 12 13 14 15 11 C 0.000000 12 H 2.733331 0.000000 13 H 4.666889 2.480113 0.000000 14 H 1.105199 2.419711 4.732311 0.000000 15 S 1.843479 4.264446 5.977235 2.421654 0.000000 16 O 2.612467 5.271402 7.181306 3.052667 1.462699 17 O 2.730498 4.878717 5.968521 3.662331 1.684653 18 H 2.946391 5.003694 5.921591 4.041811 2.997071 19 H 1.110999 3.345326 5.234878 1.753353 2.446567 16 17 18 19 16 O 0.000000 17 O 2.579160 0.000000 18 H 3.329167 2.083960 0.000000 19 H 2.648833 3.177406 2.712957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039337 0.6935637 0.5704596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581880364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785947273600E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059285 0.000048416 0.000269419 2 6 0.000006160 -0.000000179 0.000171331 3 6 -0.000006187 -0.000024836 -0.000069504 4 6 -0.000005769 -0.000031014 -0.000180963 5 6 -0.000082365 0.000020836 -0.000119992 6 6 -0.000062383 0.000051548 0.000117842 7 1 0.000003096 -0.000005281 -0.000018449 8 1 0.000009712 0.000000298 0.000042319 9 1 0.000005030 -0.000004696 0.000024031 10 6 0.000039758 -0.000045638 -0.000191154 11 6 0.000010138 -0.000145147 -0.000287370 12 1 -0.000010896 0.000007254 -0.000020209 13 1 -0.000005235 0.000007472 0.000015847 14 1 -0.000006823 0.000026609 -0.000043558 15 16 0.000494317 0.000002772 0.000197211 16 8 -0.000285435 0.000285713 0.000508042 17 8 -0.000040544 -0.000156372 -0.000337428 18 1 0.000009043 0.000000021 -0.000021721 19 1 -0.000012332 -0.000037775 -0.000055694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508042 RMS 0.000144439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039306485 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.91620 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.216383 0.316315 -0.207427 2 6 0 -2.159571 1.205653 0.001627 3 6 0 -0.869825 0.718653 0.243648 4 6 0 -0.634330 -0.670794 0.272225 5 6 0 -1.700628 -1.557471 0.054020 6 6 0 -2.984856 -1.063514 -0.183255 7 1 0 0.075623 2.694837 0.127667 8 1 0 -4.219076 0.697041 -0.393556 9 1 0 -2.340113 2.279613 -0.028173 10 6 0 0.298131 1.648002 0.417271 11 6 0 0.733513 -1.173741 0.542116 12 1 0 -1.528641 -2.631892 0.073623 13 1 0 -3.809416 -1.755450 -0.350559 14 1 0 0.845665 -2.252611 0.329763 15 16 0 1.990436 -0.270970 -0.459431 16 8 0 3.181143 -0.276881 0.390506 17 8 0 1.328675 1.276827 -0.505739 18 1 0 0.699695 1.636804 1.448445 19 1 0 0.983856 -1.073012 1.620059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396953 0.000000 3 C 2.423155 1.399710 0.000000 4 C 2.805610 2.433236 1.409553 0.000000 5 C 2.424240 2.801469 2.430418 1.403852 0.000000 6 C 1.399327 2.421651 2.798521 2.426245 1.396257 7 H 4.075164 2.688801 2.193770 3.442732 4.608971 8 H 1.088572 2.157873 3.409395 3.894180 3.409652 9 H 2.157435 1.089438 2.161534 3.421233 3.890875 10 C 3.809915 2.531548 1.502650 2.503465 3.795003 11 C 4.287629 3.784651 2.498186 1.482157 2.512076 12 H 3.408722 3.889731 3.418933 2.164519 1.088276 13 H 2.159719 3.407955 3.887861 3.412552 2.156355 14 H 4.836134 4.593333 3.432016 2.166989 2.653839 15 S 5.245892 4.428945 3.107213 2.754011 3.942420 16 O 6.452732 5.556290 4.174087 3.837576 5.058144 17 O 4.655011 3.525669 2.388837 2.872602 4.186078 18 H 4.452109 3.233353 2.181268 2.913438 4.231945 19 H 4.786642 4.206278 2.922449 2.144053 3.145414 6 7 8 9 10 6 C 0.000000 7 H 4.856790 0.000000 8 H 2.160342 4.765218 0.000000 9 H 3.408261 2.456110 2.483655 0.000000 10 C 4.300111 1.108712 4.686889 2.749124 0.000000 11 C 3.790064 3.945945 5.376192 4.658118 2.857863 12 H 2.155541 5.563329 4.305634 4.979130 4.666121 13 H 1.089342 5.926828 2.486842 4.306335 5.389341 14 H 4.043517 5.011093 5.905526 5.551428 3.939827 15 S 5.045586 3.578716 6.284857 5.044315 2.704618 16 O 6.242398 4.306327 7.505099 6.098789 3.466648 17 O 4.918103 1.995519 5.579092 3.833230 1.432389 18 H 4.850781 1.803705 5.335768 3.440063 1.106661 19 H 4.359210 4.153169 5.853053 5.000554 3.053005 11 12 13 14 15 11 C 0.000000 12 H 2.731855 0.000000 13 H 4.666204 2.479922 0.000000 14 H 1.105275 2.418014 4.730728 0.000000 15 S 1.843353 4.271066 5.987806 2.420791 0.000000 16 O 2.611175 5.275278 7.183541 3.059682 1.462945 17 O 2.730843 4.876269 5.968146 3.659002 1.683968 18 H 2.953259 5.007732 5.922490 4.049729 2.990920 19 H 1.111206 3.336797 5.227286 1.753686 2.445558 16 17 18 19 16 O 0.000000 17 O 2.578547 0.000000 18 H 3.307417 2.084235 0.000000 19 H 2.640775 3.187423 2.730074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075139 0.6928670 0.5699893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582683597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786659063747E-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=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048833 0.000041478 0.000241116 2 6 0.000010275 -0.000002901 0.000151618 3 6 -0.000007023 -0.000021675 -0.000064583 4 6 -0.000004375 -0.000027722 -0.000161644 5 6 -0.000075595 0.000020250 -0.000105420 6 6 -0.000051290 0.000045232 0.000107994 7 1 0.000002708 -0.000004936 -0.000016984 8 1 0.000010956 -0.000000650 0.000038062 9 1 0.000005257 -0.000004923 0.000021265 10 6 0.000034669 -0.000040071 -0.000172897 11 6 0.000012390 -0.000132114 -0.000258808 12 1 -0.000010206 0.000007172 -0.000017796 13 1 -0.000003862 0.000006705 0.000014597 14 1 -0.000006253 0.000029503 -0.000038747 15 16 0.000444006 0.000004852 0.000193544 16 8 -0.000279455 0.000253284 0.000439822 17 8 -0.000028999 -0.000139480 -0.000295787 18 1 0.000007651 0.000000449 -0.000019631 19 1 -0.000012020 -0.000034454 -0.000055722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444006 RMS 0.000129530 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044914044 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.18551 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218966 0.318590 -0.195973 2 6 0 -2.159907 1.206155 0.008635 3 6 0 -0.868905 0.717346 0.240741 4 6 0 -0.634439 -0.672275 0.264369 5 6 0 -1.703058 -1.557161 0.049259 6 6 0 -2.988337 -1.061508 -0.178233 7 1 0 0.076926 2.692759 0.117924 8 1 0 -4.222601 0.700776 -0.373780 9 1 0 -2.339607 2.280377 -0.016665 10 6 0 0.299923 1.646480 0.409128 11 6 0 0.732909 -1.179621 0.529199 12 1 0 -1.531950 -2.631807 0.064132 13 1 0 -3.814477 -1.752233 -0.342674 14 1 0 0.842901 -2.256425 0.305162 15 16 0 1.996833 -0.270851 -0.457752 16 8 0 3.175521 -0.267955 0.409204 17 8 0 1.327312 1.272478 -0.516383 18 1 0 0.704541 1.637385 1.439141 19 1 0 0.981105 -1.091211 1.608931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396869 0.000000 3 C 2.423327 1.399819 0.000000 4 C 2.805978 2.433301 1.409460 0.000000 5 C 2.424162 2.801121 2.430197 1.404010 0.000000 6 C 1.399348 2.421469 2.798544 2.426568 1.396197 7 H 4.074079 2.688003 2.193613 3.442519 4.608132 8 H 1.088561 2.157859 3.409573 3.894536 3.409596 9 H 2.157321 1.089442 2.161548 3.421218 3.890532 10 C 3.809465 2.530819 1.502599 2.504119 3.795360 11 C 4.288103 3.785671 2.499500 1.482287 2.511337 12 H 3.408595 3.889392 3.418720 2.164576 1.088284 13 H 2.159736 3.407797 3.887876 3.412836 2.156329 14 H 4.835349 4.592848 3.431872 2.166502 2.652614 15 S 5.255524 4.435939 3.110769 2.757933 3.949791 16 O 6.449786 5.549797 4.166123 3.834090 5.058868 17 O 4.656308 3.527143 2.388467 2.870558 4.184489 18 H 4.450475 3.230692 2.181368 2.916759 4.234788 19 H 4.783912 4.207707 2.926663 2.143207 3.139174 6 7 8 9 10 6 C 0.000000 7 H 4.855725 0.000000 8 H 2.160391 4.764001 0.000000 9 H 3.408100 2.455159 2.483614 0.000000 10 C 4.300098 1.108705 4.686206 2.747771 0.000000 11 C 3.789734 3.949024 5.376649 4.659390 2.861598 12 H 2.155375 5.562588 4.305517 4.978794 4.666747 13 H 1.089335 5.925633 2.486923 4.306212 5.389317 14 H 4.042262 5.011607 5.904686 5.551081 3.941866 15 S 5.055214 3.577770 6.295433 5.050548 2.703173 16 O 6.242431 4.295575 7.502248 6.090320 3.454580 17 O 4.917993 1.995747 5.581103 3.835605 1.432471 18 H 4.851522 1.803699 5.332978 3.435061 1.106673 19 H 4.353310 4.166422 5.849865 5.003728 3.065696 11 12 13 14 15 11 C 0.000000 12 H 2.730334 0.000000 13 H 4.665487 2.479731 0.000000 14 H 1.105350 2.416387 4.729172 0.000000 15 S 1.843215 4.277709 5.998254 2.419939 0.000000 16 O 2.609959 5.278936 7.185295 3.066913 1.463191 17 O 2.731181 4.873994 5.968001 3.655509 1.683319 18 H 2.960460 5.011841 5.923335 4.057932 2.984894 19 H 1.111412 3.327956 5.219513 1.754034 2.444560 16 17 18 19 16 O 0.000000 17 O 2.577891 0.000000 18 H 3.285854 2.084484 0.000000 19 H 2.632975 3.197474 2.747827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107867 0.6922168 0.5695565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592710606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787290677611E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-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 -0.000039208 0.000034957 0.000213038 2 6 0.000013621 -0.000005388 0.000132233 3 6 -0.000008205 -0.000018514 -0.000059404 4 6 -0.000003113 -0.000024563 -0.000142489 5 6 -0.000069002 0.000019666 -0.000091198 6 6 -0.000040729 0.000039012 0.000098042 7 1 0.000002340 -0.000004610 -0.000015421 8 1 0.000012083 -0.000001532 0.000033834 9 1 0.000005397 -0.000005093 0.000018543 10 6 0.000029608 -0.000034772 -0.000154362 11 6 0.000014547 -0.000119112 -0.000230062 12 1 -0.000009507 0.000007050 -0.000015440 13 1 -0.000002517 0.000005965 0.000013338 14 1 -0.000005700 0.000032517 -0.000033784 15 16 0.000395371 0.000006493 0.000189018 16 8 -0.000270887 0.000220968 0.000373182 17 8 -0.000018696 -0.000122793 -0.000255650 18 1 0.000006326 0.000000784 -0.000017550 19 1 -0.000011729 -0.000031034 -0.000055868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395371 RMS 0.000115006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052015797 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.45483 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221406 0.320800 -0.184502 2 6 0 -2.160119 1.206608 0.015546 3 6 0 -0.867919 0.716031 0.237723 4 6 0 -0.634522 -0.673748 0.256481 5 6 0 -1.705467 -1.556856 0.044613 6 6 0 -2.991737 -1.059545 -0.173070 7 1 0 0.078166 2.690695 0.107913 8 1 0 -4.225923 0.704416 -0.353987 9 1 0 -2.338942 2.281076 -0.005329 10 6 0 0.301695 1.645029 0.400891 11 6 0 0.732321 -1.185539 0.516074 12 1 0 -1.535279 -2.631711 0.054842 13 1 0 -3.819453 -1.749072 -0.334540 14 1 0 0.840141 -2.260073 0.280034 15 16 0 2.003147 -0.270677 -0.455997 16 8 0 3.169506 -0.259109 0.427808 17 8 0 1.326157 1.268207 -0.526831 18 1 0 0.709181 1.638210 1.429812 19 1 0 0.978348 -1.109783 1.597472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396784 0.000000 3 C 2.423506 1.399931 0.000000 4 C 2.806343 2.433359 1.409365 0.000000 5 C 2.424078 2.800765 2.429978 1.404170 0.000000 6 C 1.399368 2.421284 2.798575 2.426895 1.396135 7 H 4.072970 2.687185 2.193451 3.442306 4.607282 8 H 1.088550 2.157846 3.409757 3.894890 3.409535 9 H 2.157204 1.089447 2.161562 3.421195 3.890181 10 C 3.809004 2.530066 1.502551 2.504812 3.795748 11 C 4.288569 3.786701 2.500844 1.482423 2.510571 12 H 3.408464 3.889044 3.418507 2.164634 1.088293 13 H 2.159755 3.407638 3.887900 3.413124 2.156302 14 H 4.834549 4.592319 3.431684 2.166013 2.651426 15 S 5.264931 4.442691 3.114139 2.761772 3.957106 16 O 6.446315 5.542850 4.157864 3.830392 5.059284 17 O 4.657799 3.528751 2.388181 2.868628 4.183094 18 H 4.448718 3.227895 2.181452 2.920169 4.237658 19 H 4.781207 4.209292 2.931078 2.142367 3.132749 6 7 8 9 10 6 C 0.000000 7 H 4.854643 0.000000 8 H 2.160441 4.762755 0.000000 9 H 3.407936 2.454185 2.483569 0.000000 10 C 4.300099 1.108701 4.685501 2.746368 0.000000 11 C 3.789381 3.952177 5.377093 4.660681 2.865453 12 H 2.155208 5.561836 4.305398 4.978451 4.667411 13 H 1.089327 5.924418 2.487006 4.306087 5.389308 14 H 4.041023 5.012019 5.903828 5.550679 3.943901 15 S 5.064704 3.576768 6.305753 5.056509 2.701689 16 O 6.242009 4.284864 7.498797 6.081377 3.442500 17 O 4.918108 1.995959 5.583307 3.838075 1.432545 18 H 4.852206 1.803696 5.330024 3.429863 1.106692 19 H 4.347290 4.180042 5.846705 5.007127 3.078743 11 12 13 14 15 11 C 0.000000 12 H 2.728765 0.000000 13 H 4.664736 2.479541 0.000000 14 H 1.105425 2.414839 4.727647 0.000000 15 S 1.843066 4.284378 6.008583 2.419095 0.000000 16 O 2.608818 5.282362 7.186565 3.074351 1.463434 17 O 2.731513 4.871911 5.968102 3.651849 1.682706 18 H 2.967998 5.016011 5.924115 4.066418 2.979005 19 H 1.111616 3.318779 5.211551 1.754398 2.443572 16 17 18 19 16 O 0.000000 17 O 2.577201 0.000000 18 H 3.264511 2.084709 0.000000 19 H 2.625440 3.207565 2.766230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137455 0.6916122 0.5691597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610825633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787843492795E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030396 0.000028876 0.000185296 2 6 0.000016244 -0.000007618 0.000113394 3 6 -0.000009686 -0.000015357 -0.000053898 4 6 -0.000001965 -0.000021558 -0.000123510 5 6 -0.000062548 0.000019094 -0.000077491 6 6 -0.000030693 0.000032960 0.000087847 7 1 0.000001999 -0.000004309 -0.000013771 8 1 0.000013090 -0.000002345 0.000029653 9 1 0.000005452 -0.000005210 0.000015900 10 6 0.000024656 -0.000029776 -0.000135658 11 6 0.000016607 -0.000106196 -0.000201091 12 1 -0.000008797 0.000006897 -0.000013166 13 1 -0.000001204 0.000005256 0.000012044 14 1 -0.000005166 0.000035631 -0.000028659 15 16 0.000348435 0.000007537 0.000183673 16 8 -0.000259898 0.000189147 0.000308306 17 8 -0.000009760 -0.000106545 -0.000217254 18 1 0.000005084 0.000001026 -0.000015500 19 1 -0.000011455 -0.000027508 -0.000056116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348435 RMS 0.000100946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061192695 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.72414 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.223703 0.322941 -0.173019 2 6 0 -2.160209 1.207010 0.022349 3 6 0 -0.866871 0.714710 0.234590 4 6 0 -0.634578 -0.675212 0.248560 5 6 0 -1.707855 -1.556557 0.040097 6 6 0 -2.995056 -1.057631 -0.167758 7 1 0 0.079337 2.688646 0.097639 8 1 0 -4.229040 0.707958 -0.334190 9 1 0 -2.338123 2.281711 0.005814 10 6 0 0.303442 1.643652 0.392565 11 6 0 0.731750 -1.191490 0.502729 12 1 0 -1.538623 -2.631605 0.045779 13 1 0 -3.824343 -1.745974 -0.326138 14 1 0 0.837386 -2.263536 0.254356 15 16 0 2.009377 -0.270445 -0.454162 16 8 0 3.163101 -0.250365 0.446315 17 8 0 1.325213 1.264024 -0.537078 18 1 0 0.713606 1.639280 1.420462 19 1 0 0.975589 -1.128737 1.585662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396698 0.000000 3 C 2.423692 1.400046 0.000000 4 C 2.806707 2.433409 1.409268 0.000000 5 C 2.423989 2.800400 2.429760 1.404332 0.000000 6 C 1.399388 2.421097 2.798616 2.427225 1.396072 7 H 4.071840 2.686350 2.193282 3.442091 4.606421 8 H 1.088539 2.157831 3.409947 3.895242 3.409471 9 H 2.157084 1.089453 2.161577 3.421166 3.889821 10 C 3.808532 2.529287 1.502505 2.505544 3.796168 11 C 4.289026 3.787743 2.502216 1.482565 2.509776 12 H 3.408330 3.888687 3.418293 2.164692 1.088302 13 H 2.159775 3.407478 3.887933 3.413416 2.156276 14 H 4.833731 4.591742 3.431448 2.165523 2.650280 15 S 5.274113 4.449200 3.117324 2.765530 3.964365 16 O 6.442322 5.535460 4.149322 3.826483 5.059384 17 O 4.659485 3.530492 2.387980 2.866818 4.181903 18 H 4.446833 3.224963 2.181520 2.923667 4.240549 19 H 4.778533 4.211044 2.935703 2.141534 3.126128 6 7 8 9 10 6 C 0.000000 7 H 4.853547 0.000000 8 H 2.160491 4.761482 0.000000 9 H 3.407769 2.453190 2.483519 0.000000 10 C 4.300115 1.108700 4.684772 2.744916 0.000000 11 C 3.789004 3.955401 5.377525 4.661992 2.869428 12 H 2.155039 5.561075 4.305276 4.978099 4.668114 13 H 1.089320 5.923189 2.487093 4.305960 5.389315 14 H 4.039803 5.012315 5.902952 5.550216 3.945924 15 S 5.074056 3.575718 6.315815 5.062197 2.700172 16 O 6.241127 4.274220 7.494753 6.071978 3.430428 17 O 4.918456 1.996151 5.585705 3.840631 1.432609 18 H 4.852829 1.803698 5.326905 3.424470 1.106718 19 H 4.341148 4.194031 5.843582 5.010765 3.092153 11 12 13 14 15 11 C 0.000000 12 H 2.727146 0.000000 13 H 4.663952 2.479351 0.000000 14 H 1.105500 2.413379 4.726157 0.000000 15 S 1.842905 4.291075 6.018793 2.418258 0.000000 16 O 2.607752 5.285541 7.187344 3.081989 1.463674 17 O 2.731840 4.870031 5.968460 3.648016 1.682127 18 H 2.975874 5.020234 5.924824 4.075181 2.973262 19 H 1.111818 3.309247 5.203394 1.754777 2.442594 16 17 18 19 16 O 0.000000 17 O 2.576484 0.000000 18 H 3.243416 2.084908 0.000000 19 H 2.618179 3.217697 2.785291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163843 0.6910530 0.5687980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636199682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788319125369E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022381 0.000023244 0.000158009 2 6 0.000018185 -0.000009575 0.000095276 3 6 -0.000011417 -0.000012214 -0.000048025 4 6 -0.000000918 -0.000018724 -0.000104754 5 6 -0.000056223 0.000018544 -0.000064438 6 6 -0.000021190 0.000027141 0.000077331 7 1 0.000001693 -0.000004035 -0.000012047 8 1 0.000013973 -0.000003085 0.000025538 9 1 0.000005431 -0.000005279 0.000013359 10 6 0.000019880 -0.000025121 -0.000116892 11 6 0.000018563 -0.000093437 -0.000171901 12 1 -0.000008078 0.000006718 -0.000010996 13 1 0.000000073 0.000004585 0.000010702 14 1 -0.000004652 0.000038823 -0.000023361 15 16 0.000303251 0.000007881 0.000177558 16 8 -0.000246666 0.000158159 0.000245375 17 8 -0.000002255 -0.000090926 -0.000180784 18 1 0.000003933 0.000001174 -0.000013500 19 1 -0.000011200 -0.000023871 -0.000056449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303251 RMS 0.000087450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073345958 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 13.99346 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225856 0.325013 -0.161533 2 6 0 -2.160180 1.207363 0.029035 3 6 0 -0.865762 0.713386 0.231341 4 6 0 -0.634610 -0.676663 0.240610 5 6 0 -1.710219 -1.556264 0.035721 6 6 0 -2.998291 -1.055768 -0.162288 7 1 0 0.080434 2.686616 0.087111 8 1 0 -4.231952 0.711398 -0.314406 9 1 0 -2.337155 2.282282 0.016747 10 6 0 0.305161 1.642353 0.384153 11 6 0 0.731194 -1.197469 0.489156 12 1 0 -1.541978 -2.631492 0.036963 13 1 0 -3.829141 -1.742946 -0.317454 14 1 0 0.834636 -2.266792 0.228114 15 16 0 2.015523 -0.270153 -0.452249 16 8 0 3.156310 -0.241742 0.464722 17 8 0 1.324481 1.259939 -0.547120 18 1 0 0.717810 1.640598 1.411098 19 1 0 0.972830 -1.148079 1.573480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396611 0.000000 3 C 2.423886 1.400164 0.000000 4 C 2.807068 2.433451 1.409168 0.000000 5 C 2.423895 2.800026 2.429545 1.404498 0.000000 6 C 1.399408 2.420909 2.798666 2.427558 1.396006 7 H 4.070693 2.685500 2.193108 3.441874 4.605552 8 H 1.088528 2.157817 3.410144 3.895591 3.409401 9 H 2.156960 1.089459 2.161592 3.421130 3.889453 10 C 3.808049 2.528484 1.502462 2.506314 3.796619 11 C 4.289475 3.788796 2.503619 1.482712 2.508952 12 H 3.408191 3.888322 3.418079 2.164751 1.088312 13 H 2.159796 3.407317 3.887976 3.413711 2.156249 14 H 4.832895 4.591113 3.431156 2.165029 2.649180 15 S 5.283066 4.455467 3.120328 2.769207 3.971568 16 O 6.437813 5.527639 4.140507 3.822362 5.059161 17 O 4.661365 3.532362 2.387862 2.865132 4.180922 18 H 4.444821 3.221897 2.181570 2.927248 4.243455 19 H 4.775901 4.212977 2.940546 2.140710 3.119306 6 7 8 9 10 6 C 0.000000 7 H 4.852441 0.000000 8 H 2.160541 4.760186 0.000000 9 H 3.407600 2.452177 2.483465 0.000000 10 C 4.300146 1.108702 4.684022 2.743415 0.000000 11 C 3.788605 3.958692 5.377947 4.663325 2.873520 12 H 2.154868 5.560307 4.305153 4.977740 4.668856 13 H 1.089312 5.921948 2.487182 4.305831 5.389337 14 H 4.038604 5.012480 5.902056 5.549686 3.947925 15 S 5.083267 3.574627 6.325614 5.067611 2.698627 16 O 6.239783 4.263670 7.490122 6.062139 3.418385 17 O 4.919040 1.996324 5.588291 3.843267 1.432663 18 H 4.853385 1.803703 5.323619 3.418886 1.106751 19 H 4.334884 4.208390 5.840507 5.014658 3.105929 11 12 13 14 15 11 C 0.000000 12 H 2.725475 0.000000 13 H 4.663135 2.479161 0.000000 14 H 1.105575 2.412019 4.724709 0.000000 15 S 1.842732 4.297798 6.028880 2.417428 0.000000 16 O 2.606759 5.288458 7.187624 3.089819 1.463912 17 O 2.732163 4.868365 5.969077 3.644005 1.681583 18 H 2.984087 5.024504 5.925456 4.084214 2.967674 19 H 1.112018 3.299342 5.195039 1.755172 2.441627 16 17 18 19 16 O 0.000000 17 O 2.575747 0.000000 18 H 3.222594 2.085083 0.000000 19 H 2.611201 3.227871 2.805017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186975 0.6905390 0.5684709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668268148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788719423804E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-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 -0.000015165 0.000018077 0.000131287 2 6 0.000019490 -0.000011255 0.000078005 3 6 -0.000013345 -0.000009114 -0.000041783 4 6 0.000000038 -0.000016068 -0.000086262 5 6 -0.000050044 0.000018021 -0.000052159 6 6 -0.000012231 0.000021601 0.000066471 7 1 0.000001423 -0.000003791 -0.000010262 8 1 0.000014733 -0.000003753 0.000021532 9 1 0.000005340 -0.000005305 0.000010932 10 6 0.000015336 -0.000020845 -0.000098188 11 6 0.000020427 -0.000080894 -0.000142555 12 1 -0.000007353 0.000006518 -0.000008954 13 1 0.000001308 0.000003957 0.000009293 14 1 -0.000004156 0.000042071 -0.000017890 15 16 0.000259819 0.000007506 0.000170712 16 8 -0.000231349 0.000128296 0.000184595 17 8 0.000003821 -0.000076126 -0.000146353 18 1 0.000002877 0.000001228 -0.000011567 19 1 -0.000010969 -0.000020124 -0.000056853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259819 RMS 0.000074638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089956196 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 14.26278 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001349 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058460 0.273298 -0.575656 2 6 0 -2.180721 1.198927 -0.125787 3 6 0 -0.934178 0.819708 0.535349 4 6 0 -0.632011 -0.606653 0.667626 5 6 0 -1.614129 -1.555127 0.141588 6 6 0 -2.765972 -1.139652 -0.433580 7 1 0 -0.134613 2.813501 0.607919 8 1 0 -3.995332 0.552876 -1.052414 9 1 0 -2.377969 2.266497 -0.230766 10 6 0 -0.020969 1.772250 0.884855 11 6 0 0.573480 -1.047403 1.138006 12 1 0 -1.384884 -2.614258 0.252779 13 1 0 -3.505621 -1.847982 -0.807112 14 1 0 0.834487 -2.097697 1.157238 15 16 0 1.942504 -0.165599 -0.591622 16 8 0 3.208471 -0.652892 -0.150306 17 8 0 1.424107 1.184618 -0.548330 18 1 0 0.820998 1.595774 1.544143 19 1 0 1.201700 -0.464865 1.803789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352626 0.000000 3 C 2.458754 1.461088 0.000000 4 C 2.864912 2.507613 1.464004 0.000000 5 C 2.437965 2.824417 2.501445 1.463173 0.000000 6 C 1.449884 2.430269 2.851909 2.459783 1.352841 7 H 4.049982 2.707716 2.149367 3.456649 4.635876 8 H 1.087746 2.137482 3.458736 3.951578 3.396976 9 H 2.134211 1.090703 2.182811 3.480010 3.914960 10 C 3.688672 2.452474 1.365079 2.465713 3.763249 11 C 4.227514 3.772107 2.474334 1.367014 2.456881 12 H 3.438771 3.913700 3.474925 2.183894 1.089346 13 H 2.180219 3.391639 3.940951 3.460258 2.136244 14 H 4.876431 4.648157 3.467878 2.147917 2.705854 15 S 5.020212 4.368057 3.242868 2.899718 3.888191 16 O 6.349266 5.698528 4.449743 3.926888 4.914947 17 O 4.574348 3.629536 2.620883 2.985770 4.148864 18 H 4.614400 3.457813 2.168084 2.780324 4.221989 19 H 4.935140 4.234648 2.796613 2.161820 3.446807 6 7 8 9 10 6 C 0.000000 7 H 4.861706 0.000000 8 H 2.181498 4.772030 0.000000 9 H 3.434171 2.456675 2.495488 0.000000 10 C 4.213370 1.083426 4.586442 2.654118 0.000000 11 C 3.691928 3.960930 5.313461 4.643977 2.892731 12 H 2.133765 5.581206 4.306821 5.004178 4.636943 13 H 1.090109 5.924139 2.462541 4.304963 5.302041 14 H 4.051155 5.035948 5.935928 5.593981 3.972718 15 S 4.810770 3.824703 5.998869 4.971096 3.128973 16 O 6.000929 4.875140 7.359514 6.303778 4.169191 17 O 4.792929 2.533728 5.479372 3.965740 2.118390 18 H 4.925475 1.809024 5.570169 3.719350 1.083841 19 H 4.604735 3.736780 6.016879 4.941031 2.709989 11 12 13 14 15 11 C 0.000000 12 H 2.659671 0.000000 13 H 4.589496 2.491601 0.000000 14 H 1.082411 2.451630 4.770489 0.000000 15 S 2.375588 4.216688 5.706043 2.831822 0.000000 16 O 2.959487 5.010823 6.851180 3.071308 1.426494 17 O 2.923904 4.792042 5.793605 3.745691 1.446961 18 H 2.685628 4.925232 6.008951 3.713705 2.986923 19 H 1.085025 3.703504 5.557760 1.794162 2.525143 16 17 18 19 16 O 0.000000 17 O 2.592068 0.000000 18 H 3.691569 2.216130 0.000000 19 H 2.807307 2.881445 2.111536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974566 0.6882021 0.5905263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9638996420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= 0.008560 0.007191 0.006253 Rot= 0.999979 0.005725 0.002460 -0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387031681964E-02 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091312 -0.000133898 -0.000126599 2 6 -0.000120995 0.000083535 0.000063162 3 6 -0.000497118 -0.000083873 0.000209056 4 6 -0.000392523 0.000076151 0.000132184 5 6 0.000058688 -0.000053558 -0.000014248 6 6 -0.000080590 0.000011505 -0.000125109 7 1 -0.000210752 0.000052510 0.000270368 8 1 0.000001237 -0.000012096 -0.000024965 9 1 -0.000022696 0.000002101 -0.000011691 10 6 -0.000900061 0.000628065 0.001391754 11 6 -0.000561856 -0.000324073 0.001382447 12 1 -0.000000612 -0.000007253 -0.000016761 13 1 0.000001789 -0.000001049 -0.000015649 14 1 -0.000087719 -0.000032337 0.000155664 15 16 0.001739631 0.000004651 -0.001564436 16 8 0.000160082 -0.000419725 -0.000114406 17 8 0.001252222 0.000182532 -0.001501812 18 1 -0.000166144 0.000089606 -0.000068051 19 1 -0.000081272 -0.000062795 -0.000020909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739631 RMS 0.000526447 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 = 0.000004418 at pt 15 Maximum DWI gradient std dev = 0.078371145 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059088 0.273347 -0.576894 2 6 0 -2.183807 1.199206 -0.125845 3 6 0 -0.936445 0.822282 0.538841 4 6 0 -0.632799 -0.607451 0.670704 5 6 0 -1.614977 -1.555847 0.140517 6 6 0 -2.765823 -1.140756 -0.434675 7 1 0 -0.157183 2.820788 0.635660 8 1 0 -3.995461 0.551409 -1.055671 9 1 0 -2.381202 2.266734 -0.231422 10 6 0 -0.036180 1.777363 0.900075 11 6 0 0.563210 -1.050632 1.152812 12 1 0 -1.384875 -2.614940 0.250965 13 1 0 -3.505393 -1.848499 -0.809326 14 1 0 0.825314 -2.100435 1.173812 15 16 0 1.949344 -0.164030 -0.598222 16 8 0 3.209906 -0.656642 -0.151348 17 8 0 1.436012 1.183126 -0.560926 18 1 0 0.819846 1.598853 1.539579 19 1 0 1.201352 -0.462416 1.803271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351583 0.000000 3 C 2.460043 1.462803 0.000000 4 C 2.866912 2.510802 1.467558 0.000000 5 C 2.438460 2.825745 2.504908 1.464659 0.000000 6 C 1.451178 2.430954 2.854448 2.460907 1.351885 7 H 4.047319 2.704926 2.147242 3.461251 4.639532 8 H 1.087814 2.136892 3.460263 3.953584 3.396777 9 H 2.133653 1.090746 2.183362 3.483057 3.916320 10 C 3.685306 2.449302 1.361304 2.468989 3.765610 11 C 4.226801 3.773969 2.476637 1.363552 2.454482 12 H 3.439555 3.915097 3.478283 2.184447 1.089414 13 H 2.180698 3.391495 3.943364 3.461572 2.135771 14 H 4.877335 4.650973 3.471204 2.146674 2.705420 15 S 5.027539 4.377727 3.254766 2.911059 3.897086 16 O 6.351870 5.704118 4.455985 3.929958 4.916630 17 O 4.586271 3.645908 2.639744 3.000510 4.159631 18 H 4.613302 3.457642 2.165433 2.780810 4.223491 19 H 4.935371 4.235774 2.796320 2.160521 3.448485 6 7 8 9 10 6 C 0.000000 7 H 4.862555 0.000000 8 H 2.181987 4.768968 0.000000 9 H 3.435146 2.450524 2.495508 0.000000 10 C 4.212829 1.083186 4.582992 2.649320 0.000000 11 C 3.689267 3.971688 5.312760 4.646567 2.901845 12 H 2.133152 5.585906 4.306764 5.005607 4.640329 13 H 1.090059 5.924587 2.461790 4.304988 5.301355 14 H 4.050244 5.047112 5.936560 5.597195 3.981761 15 S 4.818043 3.856042 6.005150 4.979637 3.155346 16 O 6.001998 4.903997 7.361692 6.309756 4.191294 17 O 4.803310 2.579152 5.490423 3.981696 2.157543 18 H 4.925460 1.806870 5.569529 3.718766 1.083334 19 H 4.605108 3.740101 6.017330 4.941956 2.713643 11 12 13 14 15 11 C 0.000000 12 H 2.656204 0.000000 13 H 4.586949 2.491634 0.000000 14 H 1.082231 2.449755 4.769835 0.000000 15 S 2.402822 4.224346 5.712807 2.855383 0.000000 16 O 2.976754 5.010869 6.851912 3.086563 1.425264 17 O 2.947602 4.800196 5.802580 3.763514 1.442127 18 H 2.689837 4.927208 6.009100 3.717331 2.992276 19 H 1.084583 3.705615 5.558807 1.794639 2.532923 16 17 18 19 16 O 0.000000 17 O 2.588281 0.000000 18 H 3.695792 2.228141 0.000000 19 H 2.809369 2.890035 2.112797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829981 0.6852979 0.5889715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5808635266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422679730667E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119238 -0.000099689 -0.000188345 2 6 -0.000333181 0.000067022 0.000062832 3 6 -0.000533639 0.000120468 0.000421958 4 6 -0.000352867 0.000025315 0.000338140 5 6 -0.000022608 -0.000080444 -0.000084763 6 6 -0.000042800 -0.000073949 -0.000187555 7 1 -0.000284582 0.000047039 0.000368338 8 1 0.000001055 -0.000018472 -0.000038868 9 1 -0.000038689 0.000001843 -0.000009132 10 6 -0.001746845 0.000802843 0.002079903 11 6 -0.001161902 -0.000416284 0.002057380 12 1 0.000000547 -0.000007795 -0.000022924 13 1 0.000004300 -0.000005100 -0.000028184 14 1 -0.000124999 -0.000038183 0.000224266 15 16 0.002641698 0.000338349 -0.002440789 16 8 0.000257832 -0.000714035 -0.000191885 17 8 0.002051125 -0.000007942 -0.002296119 18 1 -0.000129711 0.000087201 -0.000062775 19 1 -0.000065495 -0.000028188 -0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641698 RMS 0.000818624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002069 at pt 14 Maximum DWI gradient std dev = 0.039279320 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.53845 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059831 0.273207 -0.578232 2 6 0 -2.187047 1.199400 -0.125618 3 6 0 -0.939134 0.824610 0.542463 4 6 0 -0.633988 -0.607977 0.673849 5 6 0 -1.615784 -1.556432 0.139543 6 6 0 -2.765704 -1.141815 -0.435977 7 1 0 -0.180180 2.827679 0.663944 8 1 0 -3.995557 0.549873 -1.059216 9 1 0 -2.384723 2.266855 -0.231784 10 6 0 -0.050900 1.782197 0.915081 11 6 0 0.553091 -1.053381 1.167682 12 1 0 -1.384716 -2.615466 0.249099 13 1 0 -3.504906 -1.849150 -0.811985 14 1 0 0.815450 -2.102893 1.191512 15 16 0 1.956492 -0.162533 -0.605002 16 8 0 3.211469 -0.660822 -0.152409 17 8 0 1.447696 1.182112 -0.573485 18 1 0 0.817593 1.602352 1.536465 19 1 0 1.199976 -0.460144 1.804125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350721 0.000000 3 C 2.461170 1.464270 0.000000 4 C 2.868607 2.513514 1.470605 0.000000 5 C 2.438862 2.826882 2.507899 1.465938 0.000000 6 C 1.452251 2.431554 2.856664 2.461892 1.351091 7 H 4.044839 2.702261 2.145473 3.465511 4.642885 8 H 1.087876 2.136400 3.461587 3.955285 3.396595 9 H 2.133174 1.090782 2.183863 3.485671 3.917482 10 C 3.682486 2.446595 1.358226 2.472067 3.767859 11 C 4.226258 3.775712 2.478806 1.360666 2.452377 12 H 3.440191 3.916293 3.481196 2.184953 1.089472 13 H 2.181084 3.391388 3.945466 3.462714 2.135385 14 H 4.878078 4.653488 3.474205 2.145604 2.704840 15 S 5.035283 4.387891 3.267381 2.923092 3.906208 16 O 6.354757 5.710089 4.462831 3.933577 4.918305 17 O 4.598253 3.662272 2.658967 3.015571 4.170485 18 H 4.612265 3.457275 2.163103 2.781501 4.225001 19 H 4.935523 4.236734 2.796100 2.159352 3.449810 6 7 8 9 10 6 C 0.000000 7 H 4.863296 0.000000 8 H 2.182378 4.766004 0.000000 9 H 3.435967 2.444762 2.495488 0.000000 10 C 4.212525 1.082966 4.580043 2.645170 0.000000 11 C 3.686997 3.981716 5.312222 4.649002 2.910174 12 H 2.132629 5.590244 4.306687 5.006827 4.643494 13 H 1.090011 5.924939 2.461132 4.304990 5.300905 14 H 4.049328 5.057681 5.937064 5.600140 3.990100 15 S 4.825630 3.888053 6.011716 4.988724 3.181548 16 O 6.003196 4.933493 7.364055 6.316245 4.213185 17 O 4.813761 2.624709 5.501334 3.997607 2.195841 18 H 4.925546 1.805068 5.568815 3.717943 1.082932 19 H 4.605362 3.743611 6.017676 4.942825 2.717201 11 12 13 14 15 11 C 0.000000 12 H 2.653112 0.000000 13 H 4.584722 2.491655 0.000000 14 H 1.082070 2.447776 4.769053 0.000000 15 S 2.430134 4.232026 5.719649 2.880006 0.000000 16 O 2.993947 5.010665 6.852508 3.102676 1.424114 17 O 2.971432 4.808410 5.811515 3.782355 1.438033 18 H 2.694231 4.929247 6.009333 3.721268 2.999632 19 H 1.084181 3.707311 5.559612 1.794931 2.542593 16 17 18 19 16 O 0.000000 17 O 2.585461 0.000000 18 H 3.702012 2.241767 0.000000 19 H 2.813254 2.900241 2.114651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685735 0.6822971 0.5873728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1909222276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470318151747E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154287 -0.000113762 -0.000238573 2 6 -0.000471499 0.000048088 0.000110012 3 6 -0.000627447 0.000191095 0.000555896 4 6 -0.000397057 0.000034187 0.000456114 5 6 -0.000058479 -0.000075335 -0.000106666 6 6 -0.000030725 -0.000112515 -0.000254446 7 1 -0.000329181 0.000044387 0.000427224 8 1 0.000001290 -0.000022821 -0.000050475 9 1 -0.000051407 0.000000181 -0.000003774 10 6 -0.002114559 0.000856321 0.002418913 11 6 -0.001454827 -0.000391114 0.002441780 12 1 0.000003060 -0.000006199 -0.000027140 13 1 0.000009142 -0.000008889 -0.000040703 14 1 -0.000151948 -0.000034713 0.000272695 15 16 0.003257552 0.000466994 -0.002987979 16 8 0.000339315 -0.000963357 -0.000237222 17 8 0.002432140 0.000011103 -0.002716227 18 1 -0.000128808 0.000088790 -0.000041972 19 1 -0.000072276 -0.000012443 0.000022543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003257552 RMS 0.000985913 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 = 0.000001381 at pt 14 Maximum DWI gradient std dev = 0.021782646 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80770 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060719 0.272862 -0.579690 2 6 0 -2.190536 1.199493 -0.125034 3 6 0 -0.942309 0.826712 0.546267 4 6 0 -0.635611 -0.608215 0.677124 5 6 0 -1.616564 -1.556870 0.138670 6 6 0 -2.765594 -1.142855 -0.437551 7 1 0 -0.203198 2.834017 0.692414 8 1 0 -3.995647 0.548235 -1.063086 9 1 0 -2.388681 2.266842 -0.231675 10 6 0 -0.065073 1.786644 0.929799 11 6 0 0.543114 -1.055484 1.182615 12 1 0 -1.384387 -2.615817 0.247201 13 1 0 -3.504087 -1.849972 -0.815226 14 1 0 0.805071 -2.104848 1.210247 15 16 0 1.963993 -0.161074 -0.611978 16 8 0 3.213153 -0.665545 -0.153518 17 8 0 1.459176 1.181581 -0.585957 18 1 0 0.814210 1.606009 1.534946 19 1 0 1.197530 -0.457766 1.806355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350028 0.000000 3 C 2.462152 1.465497 0.000000 4 C 2.870022 2.515762 1.473161 0.000000 5 C 2.439168 2.827812 2.510422 1.467020 0.000000 6 C 1.453119 2.432068 2.858578 2.462757 1.350449 7 H 4.042671 2.699889 2.144042 3.469319 4.645872 8 H 1.087930 2.136002 3.462722 3.956709 3.396428 9 H 2.132770 1.090810 2.184299 3.487853 3.918430 10 C 3.680215 2.444383 1.355768 2.474814 3.769893 11 C 4.225853 3.777263 2.480742 1.358295 2.450595 12 H 3.440683 3.917273 3.483659 2.185399 1.089520 13 H 2.181393 3.391315 3.947279 3.463701 2.135081 14 H 4.878699 4.655675 3.476816 2.144690 2.704232 15 S 5.043518 4.398678 3.280830 2.935925 3.915623 16 O 6.357963 5.716558 4.470391 3.937796 4.919959 17 O 4.610342 3.678745 2.678617 3.030985 4.181431 18 H 4.611294 3.456774 2.161052 2.782198 4.226351 19 H 4.935556 4.237425 2.795822 2.158288 3.450845 6 7 8 9 10 6 C 0.000000 7 H 4.863971 0.000000 8 H 2.182684 4.763324 0.000000 9 H 3.436638 2.439665 2.495434 0.000000 10 C 4.212413 1.082784 4.577625 2.641735 0.000000 11 C 3.685122 3.990676 5.311821 4.651182 2.917447 12 H 2.132190 5.594114 4.306594 5.007823 4.646309 13 H 1.089965 5.925251 2.460581 4.304976 5.300651 14 H 4.048496 5.067262 5.937489 5.602755 3.997438 15 S 4.833562 3.920297 6.018632 4.998518 3.207458 16 O 6.004492 4.963264 7.366639 6.323413 4.234805 17 O 4.824283 2.669881 5.512156 4.013640 2.233148 18 H 4.925647 1.803603 5.568067 3.717010 1.082576 19 H 4.605521 3.746831 6.017875 4.943478 2.720275 11 12 13 14 15 11 C 0.000000 12 H 2.650453 0.000000 13 H 4.582839 2.491665 0.000000 14 H 1.081919 2.445869 4.768264 0.000000 15 S 2.457525 4.239765 5.726568 2.905489 0.000000 16 O 3.011048 5.010141 6.852885 3.119345 1.423052 17 O 2.995241 4.816662 5.820382 3.801949 1.434656 18 H 2.698365 4.931118 6.009559 3.725046 3.008964 19 H 1.083780 3.708699 5.560228 1.795062 2.554179 16 17 18 19 16 O 0.000000 17 O 2.583662 0.000000 18 H 3.710228 2.257066 0.000000 19 H 2.819044 2.911885 2.116545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542579 0.6791887 0.5857279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7952555509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523901876358E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000182599 -0.000132412 -0.000271091 2 6 -0.000571206 0.000025262 0.000166879 3 6 -0.000703520 0.000221069 0.000642244 4 6 -0.000441898 0.000057097 0.000535239 5 6 -0.000077761 -0.000057332 -0.000108160 6 6 -0.000016601 -0.000134863 -0.000314139 7 1 -0.000341348 0.000033722 0.000445176 8 1 0.000001246 -0.000025643 -0.000057801 9 1 -0.000061529 -0.000001773 0.000004213 10 6 -0.002242131 0.000824265 0.002521575 11 6 -0.001584833 -0.000300714 0.002594361 12 1 0.000005842 -0.000003612 -0.000028528 13 1 0.000014978 -0.000012135 -0.000051930 14 1 -0.000165572 -0.000025758 0.000297698 15 16 0.003611260 0.000539737 -0.003265008 16 8 0.000383628 -0.001149273 -0.000266854 17 8 0.002579078 0.000055410 -0.002874330 18 1 -0.000127662 0.000085488 -0.000015281 19 1 -0.000079374 0.000001466 0.000045735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611260 RMS 0.001062778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015082686 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.07697 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061747 0.272333 -0.581257 2 6 0 -2.194312 1.199492 -0.124092 3 6 0 -0.945956 0.828641 0.550282 4 6 0 -0.637641 -0.608188 0.680581 5 6 0 -1.617320 -1.557173 0.137901 6 6 0 -2.765450 -1.143896 -0.439416 7 1 0 -0.225850 2.839704 0.720573 8 1 0 -3.995759 0.546481 -1.067222 9 1 0 -2.393136 2.266708 -0.231011 10 6 0 -0.078762 1.790692 0.944205 11 6 0 0.533270 -1.056915 1.197525 12 1 0 -1.383893 -2.616000 0.245322 13 1 0 -3.502892 -1.850966 -0.819096 14 1 0 0.794393 -2.106213 1.229683 15 16 0 1.971822 -0.159616 -0.619112 16 8 0 3.214912 -0.670798 -0.154690 17 8 0 1.470517 1.181420 -0.598311 18 1 0 0.809817 1.609663 1.534931 19 1 0 1.194153 -0.455132 1.809759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349469 0.000000 3 C 2.463013 1.466528 0.000000 4 C 2.871209 2.517624 1.475301 0.000000 5 C 2.439396 2.828562 2.512548 1.467939 0.000000 6 C 1.453829 2.432508 2.860239 2.463523 1.349924 7 H 4.040850 2.697888 2.142878 3.472626 4.648465 8 H 1.087978 2.135679 3.463702 3.957907 3.396270 9 H 2.132426 1.090831 2.184670 3.489668 3.919190 10 C 3.678403 2.442607 1.353788 2.477189 3.771669 11 C 4.225532 3.778591 2.482410 1.356327 2.449102 12 H 3.441060 3.918063 3.485734 2.185784 1.089560 13 H 2.181645 3.391268 3.948850 3.464562 2.134840 14 H 4.879222 4.657548 3.479047 2.143902 2.703663 15 S 5.052211 4.410091 3.295082 2.949529 3.925325 16 O 6.361440 5.723516 4.478630 3.942559 4.921559 17 O 4.622569 3.695427 2.698714 3.046735 4.192450 18 H 4.610392 3.456211 2.159228 2.782788 4.227474 19 H 4.935469 4.237836 2.795428 2.157299 3.451664 6 7 8 9 10 6 C 0.000000 7 H 4.864588 0.000000 8 H 2.182928 4.761018 0.000000 9 H 3.437189 2.435357 2.495361 0.000000 10 C 4.212423 1.082623 4.575671 2.638949 0.000000 11 C 3.683571 3.998424 5.311503 4.653068 2.923632 12 H 2.131819 5.597466 4.306494 5.008622 4.648735 13 H 1.089920 5.925535 2.460129 4.304955 5.300525 14 H 4.047768 5.075646 5.937854 5.605033 4.003719 15 S 4.841781 3.952271 6.025894 5.009045 3.233042 16 O 6.005799 4.992851 7.369414 6.331269 4.256148 17 O 4.834848 2.714226 5.522969 4.029959 2.269545 18 H 4.925715 1.802440 5.567326 3.716069 1.082267 19 H 4.605610 3.749490 6.017926 4.943864 2.722723 11 12 13 14 15 11 C 0.000000 12 H 2.648198 0.000000 13 H 4.581254 2.491670 0.000000 14 H 1.081778 2.444132 4.767526 0.000000 15 S 2.484904 4.247575 5.733512 2.931487 0.000000 16 O 3.027999 5.009274 6.852965 3.136211 1.422064 17 O 3.018874 4.824911 5.829143 3.821941 1.431823 18 H 2.702029 4.932715 6.009730 3.728424 3.020018 19 H 1.083393 3.709870 5.560707 1.795095 2.567394 16 17 18 19 16 O 0.000000 17 O 2.582716 0.000000 18 H 3.720189 2.273905 0.000000 19 H 2.826489 2.924633 2.118164 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401357 0.6759867 0.5840445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3969138612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579450472418E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203840 -0.000150674 -0.000288871 2 6 -0.000641425 0.000003927 0.000223418 3 6 -0.000762610 0.000226616 0.000694394 4 6 -0.000483280 0.000084698 0.000587809 5 6 -0.000085943 -0.000035712 -0.000097189 6 6 0.000000845 -0.000146770 -0.000365350 7 1 -0.000331780 0.000022035 0.000434343 8 1 0.000000825 -0.000027442 -0.000061453 9 1 -0.000069623 -0.000003597 0.000013352 10 6 -0.002223008 0.000747913 0.002478173 11 6 -0.001606215 -0.000183154 0.002592968 12 1 0.000008414 -0.000000862 -0.000027829 13 1 0.000021173 -0.000014653 -0.000061654 14 1 -0.000168406 -0.000014268 0.000304133 15 16 0.003773460 0.000574623 -0.003351062 16 8 0.000397500 -0.001277831 -0.000286438 17 8 0.002586024 0.000102920 -0.002864226 18 1 -0.000126714 0.000078819 0.000011073 19 1 -0.000085395 0.000013413 0.000064411 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773460 RMS 0.001080170 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 = 0.000000611 at pt 67 Maximum DWI gradient std dev = 0.011757881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.34625 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062914 0.271637 -0.582921 2 6 0 -2.198409 1.199405 -0.122792 3 6 0 -0.950072 0.830437 0.554530 4 6 0 -0.640067 -0.607917 0.684268 5 6 0 -1.618057 -1.557356 0.137240 6 6 0 -2.765232 -1.144952 -0.441590 7 1 0 -0.247839 2.844713 0.748001 8 1 0 -3.995921 0.544595 -1.071569 9 1 0 -2.398145 2.266464 -0.229724 10 6 0 -0.092019 1.794350 0.958276 11 6 0 0.523562 -1.057664 1.212335 12 1 0 -1.383238 -2.616026 0.243503 13 1 0 -3.501279 -1.852129 -0.823649 14 1 0 0.783622 -2.106924 1.249497 15 16 0 1.979955 -0.158142 -0.626370 16 8 0 3.216709 -0.676569 -0.155941 17 8 0 1.481786 1.181555 -0.610522 18 1 0 0.804507 1.613197 1.536335 19 1 0 1.189956 -0.452131 1.814162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349015 0.000000 3 C 2.463768 1.467395 0.000000 4 C 2.872206 2.519164 1.477091 0.000000 5 C 2.439560 2.829162 2.514337 1.468720 0.000000 6 C 1.454412 2.432886 2.861682 2.464202 1.349493 7 H 4.039396 2.696302 2.141931 3.475422 4.650670 8 H 1.088019 2.135417 3.464549 3.958914 3.396123 9 H 2.132136 1.090845 2.184981 3.491173 3.919796 10 C 3.676978 2.441219 1.352182 2.479179 3.773172 11 C 4.225257 3.779690 2.483794 1.354681 2.447867 12 H 3.441348 3.918697 3.487475 2.186111 1.089594 13 H 2.181855 3.391243 3.950214 3.465315 2.134648 14 H 4.879666 4.659131 3.480915 2.143221 2.703184 15 S 5.061336 4.422132 3.310117 2.963880 3.935301 16 O 6.365145 5.730958 4.487528 3.947833 4.923079 17 O 4.634977 3.712417 2.719295 3.062834 4.203547 18 H 4.609552 3.455637 2.157592 2.783192 4.228320 19 H 4.935255 4.237969 2.794884 2.156366 3.452322 6 7 8 9 10 6 C 0.000000 7 H 4.865165 0.000000 8 H 2.183126 4.759149 0.000000 9 H 3.437645 2.431900 2.495281 0.000000 10 C 4.212505 1.082477 4.574125 2.636751 0.000000 11 C 3.682290 4.004899 5.311232 4.654647 2.928733 12 H 2.131506 5.600296 4.306396 5.009260 4.650760 13 H 1.089877 5.925815 2.459760 4.304934 5.300483 14 H 4.047163 5.082728 5.938176 5.606983 4.008928 15 S 4.850231 3.983604 6.033501 5.020339 3.258283 16 O 6.007046 5.021915 7.372357 6.339832 4.277219 17 O 4.845445 2.757405 5.533856 4.046715 2.305105 18 H 4.925710 1.801536 5.566613 3.715199 1.082001 19 H 4.605641 3.751417 6.017825 4.943956 2.724459 11 12 13 14 15 11 C 0.000000 12 H 2.646321 0.000000 13 H 4.579929 2.491675 0.000000 14 H 1.081646 2.442640 4.766889 0.000000 15 S 2.512182 4.255460 5.740421 2.957675 0.000000 16 O 3.044741 5.008050 6.852674 3.152948 1.421137 17 O 3.042220 4.833150 5.837773 3.842031 1.429409 18 H 2.705071 4.933961 6.009808 3.731222 3.032592 19 H 1.083027 3.710895 5.561090 1.795075 2.582000 16 17 18 19 16 O 0.000000 17 O 2.582484 0.000000 18 H 3.731695 2.292164 0.000000 19 H 2.835385 2.938229 2.119278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262601 0.6727030 0.5823267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9979563604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634441809711E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217906 -0.000165226 -0.000294564 2 6 -0.000689241 -0.000013946 0.000273486 3 6 -0.000803865 0.000220070 0.000722195 4 6 -0.000516543 0.000110279 0.000621981 5 6 -0.000087599 -0.000015554 -0.000079569 6 6 0.000021501 -0.000152377 -0.000406805 7 1 -0.000308980 0.000012150 0.000404837 8 1 0.000000092 -0.000028507 -0.000062166 9 1 -0.000075963 -0.000005145 0.000022509 10 6 -0.002122226 0.000654434 0.002347989 11 6 -0.001559699 -0.000062860 0.002492240 12 1 0.000010528 0.000001619 -0.000025694 13 1 0.000027272 -0.000016361 -0.000069686 14 1 -0.000163085 -0.000002431 0.000296553 15 16 0.003795946 0.000583969 -0.003306062 16 8 0.000388304 -0.001355829 -0.000299135 17 8 0.002515086 0.000142027 -0.002749906 18 1 -0.000124492 0.000070099 0.000034098 19 1 -0.000089129 0.000023587 0.000077699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795946 RMS 0.001059498 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= -0.0000087370 Current lowest Hessian eigenvalue = 0.0000446114 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009893632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61553 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064213 0.270783 -0.584668 2 6 0 -2.202851 1.199244 -0.121132 3 6 0 -0.954656 0.832134 0.559032 4 6 0 -0.642877 -0.607423 0.688222 5 6 0 -1.618778 -1.557435 0.136696 6 6 0 -2.764909 -1.146035 -0.444086 7 1 0 -0.268962 2.849072 0.774364 8 1 0 -3.996157 0.542562 -1.076075 9 1 0 -2.403756 2.266122 -0.227766 10 6 0 -0.104893 1.797650 0.971985 11 6 0 0.514002 -1.057745 1.226969 12 1 0 -1.382432 -2.615911 0.241782 13 1 0 -3.499210 -1.853455 -0.828923 14 1 0 0.772943 -2.106954 1.269382 15 16 0 1.988360 -0.156645 -0.633721 16 8 0 3.218510 -0.682838 -0.157281 17 8 0 1.493054 1.181932 -0.622561 18 1 0 0.798367 1.616544 1.539047 19 1 0 1.185043 -0.448703 1.819407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348647 0.000000 3 C 2.464426 1.468123 0.000000 4 C 2.873040 2.520440 1.478588 0.000000 5 C 2.439678 2.829645 2.515843 1.469382 0.000000 6 C 1.454895 2.433216 2.862938 2.464800 1.349138 7 H 4.038313 2.695139 2.141164 3.477729 4.652519 8 H 1.088055 2.135203 3.465279 3.959759 3.395987 9 H 2.131892 1.090854 2.185238 3.492419 3.920282 10 C 3.675877 2.440169 1.350870 2.480792 3.774407 11 C 4.225002 3.780564 2.484902 1.353295 2.446863 12 H 3.441571 3.919209 3.488933 2.186384 1.089621 13 H 2.182033 3.391236 3.951400 3.465971 2.134496 14 H 4.880051 4.660453 3.482447 2.142635 2.702828 15 S 5.070858 4.434798 3.325912 2.978950 3.945529 16 O 6.369039 5.738876 4.497061 3.953590 4.924500 17 O 4.647613 3.729804 2.740402 3.079309 4.214748 18 H 4.608771 3.455090 2.156112 2.783365 4.228868 19 H 4.934918 4.237836 2.794173 2.155473 3.452856 6 7 8 9 10 6 C 0.000000 7 H 4.865722 0.000000 8 H 2.183287 4.757741 0.000000 9 H 3.438029 2.429288 2.495201 0.000000 10 C 4.212627 1.082341 4.572935 2.635079 0.000000 11 C 3.681233 4.010125 5.310982 4.655927 2.932802 12 H 2.131242 5.602634 4.306304 5.009773 4.652400 13 H 1.089835 5.926111 2.459459 4.304919 5.300493 14 H 4.046694 5.088498 5.938469 5.608624 4.013100 15 S 4.858850 4.014044 6.041442 5.032423 3.283180 16 O 6.008170 5.050229 7.375447 6.349111 4.298031 17 O 4.856081 2.799188 5.544899 4.064044 2.339897 18 H 4.925606 1.800849 5.565947 3.714454 1.081775 19 H 4.605626 3.752542 6.017579 4.943751 2.725465 11 12 13 14 15 11 C 0.000000 12 H 2.644795 0.000000 13 H 4.578834 2.491685 0.000000 14 H 1.081522 2.441442 4.766385 0.000000 15 S 2.539268 4.263419 5.747233 2.983747 0.000000 16 O 3.061220 5.006466 6.851949 3.169271 1.420262 17 O 3.065200 4.841397 5.846268 3.861966 1.427320 18 H 2.707412 4.934822 6.009771 3.733338 3.046507 19 H 1.082687 3.711822 5.561403 1.795035 2.597779 16 17 18 19 16 O 0.000000 17 O 2.582838 0.000000 18 H 3.744567 2.311715 0.000000 19 H 2.845541 2.952465 2.119756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126630 0.6693495 0.5805768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5998272918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687346518794E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225438 -0.000175164 -0.000290853 2 6 -0.000719226 -0.000028020 0.000314432 3 6 -0.000828246 0.000207968 0.000732123 4 6 -0.000540006 0.000130973 0.000641716 5 6 -0.000085534 0.000001095 -0.000059065 6 6 0.000043761 -0.000153939 -0.000437774 7 1 -0.000279732 0.000005355 0.000365111 8 1 -0.000000796 -0.000029015 -0.000060726 9 1 -0.000080689 -0.000006428 0.000030883 10 6 -0.001980553 0.000561065 0.002170745 11 6 -0.001472607 0.000045557 0.002331871 12 1 0.000012108 0.000003665 -0.000022695 13 1 0.000032929 -0.000017261 -0.000075862 14 1 -0.000152261 0.000008224 0.000279326 15 16 0.003719220 0.000573496 -0.003175722 16 8 0.000363505 -0.001391137 -0.000306518 17 8 0.002404773 0.000170944 -0.002575326 18 1 -0.000120797 0.000060800 0.000052360 19 1 -0.000090411 0.000031821 0.000085971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719220 RMS 0.001015473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008550083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88481 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065639 0.269783 -0.586483 2 6 0 -2.207655 1.199016 -0.119117 3 6 0 -0.959697 0.833759 0.563797 4 6 0 -0.646058 -0.606727 0.692463 5 6 0 -1.619483 -1.557426 0.136274 6 6 0 -2.764451 -1.147151 -0.446908 7 1 0 -0.289118 2.852854 0.799419 8 1 0 -3.996484 0.540371 -1.080693 9 1 0 -2.410002 2.265689 -0.225111 10 6 0 -0.117435 1.800640 0.985306 11 6 0 0.504607 -1.057190 1.241356 12 1 0 -1.381485 -2.615671 0.240192 13 1 0 -3.496658 -1.854936 -0.834939 14 1 0 0.762512 -2.106307 1.289059 15 16 0 1.997003 -0.155131 -0.641135 16 8 0 3.220289 -0.689574 -0.158720 17 8 0 1.504389 1.182515 -0.634400 18 1 0 0.791483 1.619687 1.542935 19 1 0 1.179513 -0.444829 1.825354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348348 0.000000 3 C 2.464996 1.468735 0.000000 4 C 2.873734 2.521499 1.479839 0.000000 5 C 2.439761 2.830043 2.517113 1.469942 0.000000 6 C 1.455300 2.433510 2.864030 2.465322 1.348843 7 H 4.037580 2.694378 2.140546 3.479590 4.654052 8 H 1.088087 2.135029 3.465905 3.960463 3.395864 9 H 2.131688 1.090858 2.185448 3.493453 3.920679 10 C 3.675045 2.439410 1.349790 2.482059 3.775395 11 C 4.224750 3.781233 2.485752 1.352121 2.446059 12 H 3.441745 3.919630 3.490156 2.186609 1.089645 13 H 2.182186 3.391246 3.952431 3.466540 2.134374 14 H 4.880390 4.661547 3.483676 2.142134 2.702607 15 S 5.080737 4.448075 3.342431 2.994695 3.955979 16 O 6.373087 5.747253 4.507201 3.959800 4.925808 17 O 4.660530 3.747674 2.762069 3.096187 4.226085 18 H 4.608043 3.454593 2.154768 2.783298 4.229125 19 H 4.934466 4.237465 2.793302 2.154615 3.453295 6 7 8 9 10 6 C 0.000000 7 H 4.866276 0.000000 8 H 2.183419 4.756780 0.000000 9 H 3.438359 2.427462 2.495129 0.000000 10 C 4.212767 1.082212 4.572051 2.633865 0.000000 11 C 3.680363 4.014194 5.310738 4.656930 2.935931 12 H 2.131021 5.604530 4.306223 5.010193 4.653689 13 H 1.089795 5.926443 2.459211 4.304912 5.300535 14 H 4.046360 5.093030 5.938744 5.609983 4.016318 15 S 4.867574 4.043454 6.049696 5.045309 3.307749 16 O 6.009122 5.077673 7.378659 6.359101 4.318607 17 O 4.866775 2.839460 5.556179 4.082063 2.373992 18 H 4.925397 1.800337 5.565337 3.713868 1.081585 19 H 4.605571 3.752884 6.017199 4.943272 2.725782 11 12 13 14 15 11 C 0.000000 12 H 2.643584 0.000000 13 H 4.577939 2.491703 0.000000 14 H 1.081405 2.440552 4.766035 0.000000 15 S 2.566073 4.271437 5.753887 3.009436 0.000000 16 O 3.077382 5.004528 6.850746 3.184943 1.419430 17 O 3.087767 4.849680 5.854639 3.881550 1.425487 18 H 2.709044 4.935300 6.009613 3.734746 3.061605 19 H 1.082376 3.712681 5.561667 1.794996 2.614533 16 17 18 19 16 O 0.000000 17 O 2.583661 0.000000 18 H 3.758645 2.332411 0.000000 19 H 2.856784 2.967185 2.119565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993610 0.6659385 0.5787956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2034883614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737308274779E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227444 -0.000180681 -0.000280200 2 6 -0.000734698 -0.000038815 0.000345484 3 6 -0.000837353 0.000193824 0.000728500 4 6 -0.000553093 0.000146052 0.000648898 5 6 -0.000081426 0.000013916 -0.000038378 6 6 0.000065658 -0.000152690 -0.000457820 7 1 -0.000248868 0.000001650 0.000321571 8 1 -0.000001700 -0.000029080 -0.000057848 9 1 -0.000083902 -0.000007530 0.000037983 10 6 -0.001823564 0.000477637 0.001973037 11 6 -0.001363588 0.000134669 0.002140225 12 1 0.000013179 0.000005254 -0.000019307 13 1 0.000037886 -0.000017429 -0.000080051 14 1 -0.000138274 0.000016852 0.000256265 15 16 0.003574740 0.000547147 -0.002994048 16 8 0.000329359 -0.001391821 -0.000309431 17 8 0.002278503 0.000190967 -0.002370381 18 1 -0.000115882 0.000052131 0.000065442 19 1 -0.000089536 0.000037949 0.000090059 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574740 RMS 0.000958176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007522328 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15409 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067186 0.268644 -0.588349 2 6 0 -2.212829 1.198728 -0.116752 3 6 0 -0.965180 0.835335 0.568827 4 6 0 -0.649588 -0.605846 0.696996 5 6 0 -1.620174 -1.557342 0.135979 6 6 0 -2.763843 -1.148305 -0.450045 7 1 0 -0.308300 2.856154 0.823024 8 1 0 -3.996913 0.538017 -1.085383 9 1 0 -2.416902 2.265170 -0.221752 10 6 0 -0.129698 1.803382 0.998218 11 6 0 0.495397 -1.056052 1.255432 12 1 0 -1.380405 -2.615319 0.238755 13 1 0 -3.493613 -1.856560 -0.841687 14 1 0 0.752452 -2.105018 1.308290 15 16 0 2.005844 -0.153613 -0.648584 16 8 0 3.222022 -0.696740 -0.160260 17 8 0 1.515862 1.183280 -0.646011 18 1 0 0.783938 1.622653 1.547847 19 1 0 1.173459 -0.440529 1.831882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348105 0.000000 3 C 2.465487 1.469252 0.000000 4 C 2.874305 2.522379 1.480888 0.000000 5 C 2.439820 2.830377 2.518189 1.470415 0.000000 6 C 1.455641 2.433776 2.864982 2.465774 1.348597 7 H 4.037157 2.693969 2.140050 3.481064 4.655318 8 H 1.088115 2.134887 3.466441 3.961045 3.395753 9 H 2.131520 1.090857 2.185621 3.494314 3.921013 10 C 3.674432 2.438893 1.348896 2.483023 3.776167 11 C 4.224494 3.781720 2.486374 1.351120 2.445425 12 H 3.441886 3.919983 3.491185 2.186792 1.089664 13 H 2.182318 3.391272 3.953330 3.467031 2.134277 14 H 4.880691 4.662443 3.484643 2.141708 2.702520 15 S 5.090930 4.461936 3.359627 3.011050 3.966610 16 O 6.377255 5.756067 4.517907 3.966424 4.926992 17 O 4.673779 3.766097 2.784325 3.113489 4.237598 18 H 4.607367 3.454159 2.153546 2.783012 4.229124 19 H 4.933915 4.236895 2.792295 2.153786 3.453656 6 7 8 9 10 6 C 0.000000 7 H 4.866836 0.000000 8 H 2.183529 4.756222 0.000000 9 H 3.438648 2.426318 2.495066 0.000000 10 C 4.212914 1.082090 4.571421 2.633035 0.000000 11 C 3.679648 4.017245 5.310491 4.657690 2.938243 12 H 2.130839 5.606050 4.306156 5.010545 4.654672 13 H 1.089757 5.926816 2.459003 4.304914 5.300599 14 H 4.046155 5.096459 5.939004 5.611094 4.018697 15 S 4.876345 4.071804 6.058237 5.058990 3.332016 16 O 6.009865 5.104221 7.381971 6.369785 4.338976 17 O 4.877557 2.878218 5.567773 4.100867 2.407464 18 H 4.925092 1.799965 5.564788 3.713446 1.081428 19 H 4.605484 3.752535 6.016704 4.942560 2.725500 11 12 13 14 15 11 C 0.000000 12 H 2.642646 0.000000 13 H 4.577217 2.491730 0.000000 14 H 1.081295 2.439957 4.765837 0.000000 15 S 2.592513 4.279491 5.760325 3.034523 0.000000 16 O 3.093182 5.002249 6.849035 3.199791 1.418640 17 O 3.109894 4.858037 5.862913 3.900640 1.423858 18 H 2.710023 4.935434 6.009346 3.735493 3.077741 19 H 1.082096 3.713487 5.561894 1.794970 2.632090 16 17 18 19 16 O 0.000000 17 O 2.584843 0.000000 18 H 3.773788 2.354098 0.000000 19 H 2.868952 2.982272 2.118755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863603 0.6624822 0.5769833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8095465952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783919440403E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225150 -0.000182393 -0.000264642 2 6 -0.000738278 -0.000047101 0.000366815 3 6 -0.000833137 0.000179507 0.000714296 4 6 -0.000555916 0.000155893 0.000644586 5 6 -0.000076112 0.000023417 -0.000019473 6 6 0.000085398 -0.000149410 -0.000466992 7 1 -0.000219452 0.000000381 0.000278622 8 1 -0.000002521 -0.000028790 -0.000054097 9 1 -0.000085714 -0.000008539 0.000043560 10 6 -0.001666847 0.000408556 0.001772487 11 6 -0.001245419 0.000202125 0.001937153 12 1 0.000013826 0.000006441 -0.000015900 13 1 0.000041943 -0.000016982 -0.000082173 14 1 -0.000122983 0.000023165 0.000230446 15 16 0.003386981 0.000508562 -0.002785706 16 8 0.000290623 -0.001365700 -0.000308447 17 8 0.002149851 0.000204063 -0.002155118 18 1 -0.000110185 0.000044822 0.000073652 19 1 -0.000086909 0.000041983 0.000090931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386981 RMS 0.000894470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006718027 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.42338 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068849 0.267376 -0.590248 2 6 0 -2.218371 1.198383 -0.114049 3 6 0 -0.971079 0.836881 0.574113 4 6 0 -0.653437 -0.604798 0.701807 5 6 0 -1.620845 -1.557193 0.135806 6 6 0 -2.763075 -1.149499 -0.453477 7 1 0 -0.326575 2.859080 0.845127 8 1 0 -3.997451 0.535496 -1.090109 9 1 0 -2.424457 2.264565 -0.217704 10 6 0 -0.141740 1.805947 1.010709 11 6 0 0.486388 -1.054394 1.269144 12 1 0 -1.379200 -2.614867 0.237482 13 1 0 -3.490082 -1.858315 -0.849121 14 1 0 0.742846 -2.103142 1.326888 15 16 0 2.014840 -0.152110 -0.656044 16 8 0 3.223692 -0.704293 -0.161901 17 8 0 1.527537 1.184210 -0.657369 18 1 0 0.775808 1.625504 1.553622 19 1 0 1.166967 -0.435846 1.838883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465909 1.469689 0.000000 4 C 2.874771 2.523112 1.481769 0.000000 5 C 2.439861 2.830665 2.519107 1.470813 0.000000 6 C 1.455932 2.434022 2.865814 2.466161 1.348391 7 H 4.036990 2.693849 2.139655 3.482216 4.656365 8 H 1.088141 2.134769 3.466900 3.961522 3.395655 9 H 2.131382 1.090853 2.185764 3.495033 3.921300 10 C 3.673994 2.438567 1.348151 2.483736 3.776761 11 C 4.224231 3.782056 2.486805 1.350263 2.444932 12 H 3.442001 3.920287 3.492054 2.186940 1.089680 13 H 2.182433 3.391309 3.954118 3.467454 2.134198 14 H 4.880961 4.663171 3.485390 2.141347 2.702549 15 S 5.101391 4.476345 3.377440 3.027935 3.977373 16 O 6.381512 5.765285 4.529132 3.973414 4.928043 17 O 4.687414 3.785132 2.807182 3.131223 4.249322 18 H 4.606743 3.453790 2.152436 2.782549 4.228914 19 H 4.933288 4.236172 2.791186 2.152988 3.453952 6 7 8 9 10 6 C 0.000000 7 H 4.867402 0.000000 8 H 2.183619 4.755997 0.000000 9 H 3.438907 2.425730 2.495010 0.000000 10 C 4.213063 1.081975 4.570995 2.632514 0.000000 11 C 3.679060 4.019450 5.310239 4.658243 2.939879 12 H 2.130690 5.607258 4.306103 5.010849 4.655403 13 H 1.089722 5.927230 2.458827 4.304925 5.300677 14 H 4.046062 5.098961 5.939251 5.611991 4.020378 15 S 4.885109 4.099147 6.067031 5.073443 3.356023 16 O 6.010375 5.129925 7.385361 6.381130 4.359180 17 O 4.888469 2.915547 5.579748 4.120526 2.440395 18 H 4.924711 1.799701 5.564300 3.713179 1.081299 19 H 4.605371 3.751634 6.016121 4.941669 2.724742 11 12 13 14 15 11 C 0.000000 12 H 2.641935 0.000000 13 H 4.576642 2.491766 0.000000 14 H 1.081192 2.439620 4.765777 0.000000 15 S 2.618517 4.287548 5.766505 3.058842 0.000000 16 O 3.108584 4.999641 6.846809 3.213700 1.417888 17 O 3.131581 4.866504 5.871135 3.919146 1.422399 18 H 2.710451 4.935284 6.008992 3.735679 3.094792 19 H 1.081846 3.714240 5.562094 1.794964 2.650293 16 17 18 19 16 O 0.000000 17 O 2.586286 0.000000 18 H 3.789869 2.376620 0.000000 19 H 2.881895 2.997644 2.117438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736601 0.6589926 0.5751396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4183532455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827063592527E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219846 -0.000181074 -0.000245741 2 6 -0.000732182 -0.000053562 0.000379007 3 6 -0.000817779 0.000165984 0.000691716 4 6 -0.000549174 0.000161360 0.000629838 5 6 -0.000069919 0.000030358 -0.000003718 6 6 0.000101672 -0.000144642 -0.000465782 7 1 -0.000193111 0.000000694 0.000238961 8 1 -0.000003224 -0.000028224 -0.000049874 9 1 -0.000086255 -0.000009514 0.000047531 10 6 -0.001519270 0.000354429 0.001580398 11 6 -0.001126625 0.000248969 0.001736029 12 1 0.000014171 0.000007306 -0.000012764 13 1 0.000044978 -0.000016065 -0.000082268 14 1 -0.000107745 0.000027285 0.000204158 15 16 0.003174833 0.000461496 -0.002568043 16 8 0.000250667 -0.001320052 -0.000304059 17 8 0.002026007 0.000211985 -0.001942621 18 1 -0.000104142 0.000039151 0.000077748 19 1 -0.000083056 0.000044118 0.000089485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174833 RMS 0.000828957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006101719 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.69267 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070622 0.265986 -0.592159 2 6 0 -2.224270 1.197980 -0.111028 3 6 0 -0.977363 0.838410 0.579633 4 6 0 -0.657565 -0.603596 0.706862 5 6 0 -1.621491 -1.556987 0.135747 6 6 0 -2.762149 -1.150731 -0.457165 7 1 0 -0.344067 2.861736 0.865754 8 1 0 -3.998106 0.532809 -1.094834 9 1 0 -2.432654 2.263871 -0.213007 10 6 0 -0.153617 1.808403 1.022779 11 6 0 0.477597 -1.052285 1.282453 12 1 0 -1.377871 -2.614322 0.236370 13 1 0 -3.486091 -1.860188 -0.857162 14 1 0 0.733743 -2.100751 1.344718 15 16 0 2.023951 -0.150642 -0.663493 16 8 0 3.225282 -0.712188 -0.163639 17 8 0 1.539475 1.185297 -0.668455 18 1 0 0.767162 1.628318 1.560105 19 1 0 1.160119 -0.430841 1.846267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347744 0.000000 3 C 2.466272 1.470061 0.000000 4 C 2.875148 2.523725 1.482511 0.000000 5 C 2.439889 2.830916 2.519893 1.471150 0.000000 6 C 1.456182 2.434249 2.866547 2.466494 1.348217 7 H 4.037020 2.693947 2.139340 3.483109 4.657235 8 H 1.088165 2.134671 3.467293 3.961911 3.395567 9 H 2.131268 1.090846 2.185883 3.495635 3.921552 10 C 3.673689 2.438388 1.347525 2.484252 3.777212 11 C 4.223963 3.782270 2.487085 1.349525 2.444551 12 H 3.442098 3.920552 3.492792 2.187058 1.089694 13 H 2.182534 3.391357 3.954811 3.467817 2.134135 14 H 4.881202 4.663761 3.485959 2.141044 2.702668 15 S 5.112078 4.491256 3.395802 3.045253 3.988213 16 O 6.385833 5.774870 4.540819 3.980711 4.928948 17 O 4.701483 3.804821 2.830641 3.149383 4.261287 18 H 4.606167 3.453483 2.151429 2.781962 4.228549 19 H 4.932612 4.235346 2.790016 2.152223 3.454191 6 7 8 9 10 6 C 0.000000 7 H 4.867970 0.000000 8 H 2.183693 4.756029 0.000000 9 H 3.439140 2.425565 2.494962 0.000000 10 C 4.213211 1.081867 4.570724 2.632228 0.000000 11 C 3.678575 4.020986 5.309984 4.658632 2.940986 12 H 2.130567 5.608216 4.306062 5.011115 4.655936 13 H 1.089688 5.927674 2.458675 4.304942 5.300766 14 H 4.046057 5.100722 5.939482 5.612709 4.021510 15 S 4.893823 4.125594 6.076045 5.088628 3.379819 16 O 6.010641 5.154884 7.388807 6.393090 4.379261 17 O 4.899555 2.951606 5.592168 4.141082 2.472872 18 H 4.924280 1.799520 5.563867 3.713041 1.081196 19 H 4.605239 3.750339 6.015478 4.940658 2.723647 11 12 13 14 15 11 C 0.000000 12 H 2.641403 0.000000 13 H 4.576186 2.491811 0.000000 14 H 1.081097 2.439488 4.765831 0.000000 15 S 2.644027 4.295564 5.772401 3.082284 0.000000 16 O 3.123559 4.996713 6.844078 3.226611 1.417175 17 O 3.152839 4.875112 5.879362 3.937027 1.421081 18 H 2.710456 4.934920 6.008579 3.735434 3.112652 19 H 1.081626 3.714936 5.562268 1.794979 2.669010 16 17 18 19 16 O 0.000000 17 O 2.587901 0.000000 18 H 3.806786 2.399836 0.000000 19 H 2.895475 3.013244 2.115760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612561 0.6554808 0.5732643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0300887148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866805516426E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212771 -0.000177506 -0.000224629 2 6 -0.000718306 -0.000058661 0.000382827 3 6 -0.000793598 0.000153688 0.000662587 4 6 -0.000534111 0.000163417 0.000606054 5 6 -0.000062901 0.000035436 0.000008071 6 6 0.000113722 -0.000138810 -0.000455201 7 1 -0.000170446 0.000001820 0.000203944 8 1 -0.000003828 -0.000027458 -0.000045433 9 1 -0.000085668 -0.000010475 0.000049927 10 6 -0.001385161 0.000313537 0.001403486 11 6 -0.001012663 0.000278218 0.001545320 12 1 0.000014343 0.000007931 -0.000010106 13 1 0.000046941 -0.000014837 -0.000080508 14 1 -0.000093429 0.000029577 0.000178957 15 16 0.002952586 0.000409696 -0.002352701 16 8 0.000211682 -0.001261340 -0.000296778 17 8 0.001910165 0.000216047 -0.001741015 18 1 -0.000098105 0.000035030 0.000078710 19 1 -0.000078452 0.000044689 0.000086490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952586 RMS 0.000764629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005659627 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.96196 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072506 0.264480 -0.594059 2 6 0 -2.230509 1.197521 -0.107719 3 6 0 -0.983995 0.839936 0.585356 4 6 0 -0.661925 -0.602253 0.712116 5 6 0 -1.622101 -1.556727 0.135784 6 6 0 -2.761075 -1.152000 -0.461061 7 1 0 -0.360923 2.864214 0.884994 8 1 0 -3.998886 0.529957 -1.099521 9 1 0 -2.441461 2.263085 -0.207721 10 6 0 -0.165390 1.810814 1.034444 11 6 0 0.469033 -1.049790 1.295332 12 1 0 -1.376413 -2.613691 0.235398 13 1 0 -3.481683 -1.862168 -0.865702 14 1 0 0.725163 -2.097918 1.361699 15 16 0 2.033137 -0.149228 -0.670915 16 8 0 3.226780 -0.720382 -0.165467 17 8 0 1.551725 1.186531 -0.679253 18 1 0 0.758054 1.631178 1.567160 19 1 0 1.152984 -0.425578 1.853961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466586 1.470381 0.000000 4 C 2.875451 2.524237 1.483140 0.000000 5 C 2.439905 2.831137 2.520573 1.471434 0.000000 6 C 1.456398 2.434461 2.867196 2.466779 1.348068 7 H 4.037189 2.694197 2.139090 3.483803 4.657962 8 H 1.088187 2.134589 3.467631 3.962226 3.395487 9 H 2.131172 1.090838 2.185985 3.496141 3.921773 10 C 3.673485 2.438315 1.346996 2.484619 3.777556 11 C 4.223695 3.782392 2.487251 1.348887 2.444254 12 H 3.442180 3.920784 3.493423 2.187153 1.089706 13 H 2.182624 3.391412 3.955425 3.468131 2.134084 14 H 4.881413 4.664236 3.486389 2.140790 2.702851 15 S 5.122953 4.506618 3.414637 3.062902 3.999073 16 O 6.390199 5.784781 4.552905 3.988249 4.929693 17 O 4.716030 3.825188 2.854687 3.167949 4.273514 18 H 4.605640 3.453229 2.150520 2.781304 4.228086 19 H 4.931911 4.234462 2.788828 2.151492 3.454379 6 7 8 9 10 6 C 0.000000 7 H 4.868529 0.000000 8 H 2.183755 4.756241 0.000000 9 H 3.439352 2.425700 2.494917 0.000000 10 C 4.213358 1.081767 4.570568 2.632113 0.000000 11 C 3.678174 4.022019 5.309729 4.658892 2.941702 12 H 2.130466 5.608979 4.306030 5.011350 4.656318 13 H 1.089655 5.928134 2.458543 4.304964 5.300863 14 H 4.046118 5.101919 5.939694 5.613281 4.022234 15 S 4.902455 4.151290 6.085253 5.104491 3.403459 16 O 6.010664 5.179229 7.392296 6.405607 4.399267 17 O 4.910864 2.986589 5.605086 4.162552 2.504989 18 H 4.923823 1.799400 5.563484 3.713004 1.081113 19 H 4.605092 3.748806 6.014804 4.939582 2.722346 11 12 13 14 15 11 C 0.000000 12 H 2.641007 0.000000 13 H 4.575826 2.491861 0.000000 14 H 1.081008 2.439507 4.765968 0.000000 15 S 2.669001 4.303489 5.778006 3.104788 0.000000 16 O 3.138091 4.993465 6.840869 3.238507 1.416501 17 O 3.173695 4.883878 5.887659 3.954275 1.419887 18 H 2.710168 4.934415 6.008133 3.734896 3.131240 19 H 1.081433 3.715567 5.562419 1.795013 2.688129 16 17 18 19 16 O 0.000000 17 O 2.589614 0.000000 18 H 3.824452 2.423633 0.000000 19 H 2.909575 3.029036 2.113875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491429 0.6519568 0.5713574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6448340120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903315741334E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204988 -0.000172401 -0.000202128 2 6 -0.000698289 -0.000062653 0.000379177 3 6 -0.000762864 0.000142746 0.000628560 4 6 -0.000512371 0.000162947 0.000575030 5 6 -0.000055052 0.000039162 0.000015639 6 6 0.000121311 -0.000132274 -0.000436718 7 1 -0.000151402 0.000003193 0.000173990 8 1 -0.000004379 -0.000026562 -0.000040929 9 1 -0.000084103 -0.000011406 0.000050855 10 6 -0.001265886 0.000283074 0.001245132 11 6 -0.000906739 0.000293699 0.001369827 12 1 0.000014454 0.000008385 -0.000008046 13 1 0.000047851 -0.000013445 -0.000077184 14 1 -0.000080499 0.000030498 0.000155779 15 16 0.002730706 0.000356618 -0.002146990 16 8 0.000174897 -0.001194971 -0.000287166 17 8 0.001803174 0.000217135 -0.001554914 18 1 -0.000092322 0.000032157 0.000077530 19 1 -0.000073499 0.000044099 0.000082556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730706 RMS 0.000703338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005380417 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 3.23126 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074501 0.262865 -0.595922 2 6 0 -2.237063 1.197004 -0.104159 3 6 0 -0.990933 0.841466 0.591245 4 6 0 -0.666468 -0.600779 0.717513 5 6 0 -1.622662 -1.556415 0.135891 6 6 0 -2.759871 -1.153304 -0.465108 7 1 0 -0.377299 2.866589 0.902977 8 1 0 -3.999803 0.526944 -1.104127 9 1 0 -2.450831 2.262203 -0.201929 10 6 0 -0.177113 1.813230 1.045733 11 6 0 0.460700 -1.046970 1.307770 12 1 0 -1.374812 -2.612978 0.234530 13 1 0 -3.476916 -1.864243 -0.874613 14 1 0 0.717104 -2.094709 1.377796 15 16 0 2.042366 -0.147885 -0.678296 16 8 0 3.228174 -0.728834 -0.167376 17 8 0 1.564327 1.187908 -0.689756 18 1 0 0.748523 1.634152 1.574684 19 1 0 1.145620 -0.420112 1.861905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466860 1.470657 0.000000 4 C 2.875693 2.524665 1.483675 0.000000 5 C 2.439911 2.831330 2.521163 1.471676 0.000000 6 C 1.456585 2.434658 2.867775 2.467025 1.347940 7 H 4.037447 2.694543 2.138889 3.484344 4.658575 8 H 1.088207 2.134518 3.467926 3.962481 3.395413 9 H 2.131091 1.090828 2.186074 3.496568 3.921968 10 C 3.673352 2.438315 1.346546 2.484881 3.777821 11 C 4.223430 3.782445 2.487336 1.348332 2.444020 12 H 3.442247 3.920988 3.493965 2.187229 1.089717 13 H 2.182704 3.391470 3.955972 3.468404 2.134042 14 H 4.881597 4.664618 3.486714 2.140578 2.703071 15 S 5.133988 4.522375 3.433869 3.080776 4.009899 16 O 6.394594 5.794968 4.565327 3.995956 4.930261 17 O 4.731093 3.846242 2.879296 3.186888 4.286012 18 H 4.605158 3.453019 2.149701 2.780622 4.227572 19 H 4.931206 4.233559 2.787655 2.150800 3.454518 6 7 8 9 10 6 C 0.000000 7 H 4.869071 0.000000 8 H 2.183807 4.756568 0.000000 9 H 3.439544 2.426032 2.494875 0.000000 10 C 4.213502 1.081675 4.570491 2.632115 0.000000 11 C 3.677837 4.022691 5.309477 4.659059 2.942144 12 H 2.130382 5.609591 4.306007 5.011557 4.656592 13 H 1.089625 5.928594 2.458428 4.304987 5.300965 14 H 4.046220 5.102710 5.939884 5.613735 4.022670 15 S 4.910988 4.176393 6.094632 5.120964 3.427001 16 O 6.010450 5.203091 7.395819 6.418612 4.419242 17 O 4.922442 3.020709 5.618552 4.184923 2.536841 18 H 4.923363 1.799325 5.563142 3.713040 1.081047 19 H 4.604935 3.747164 6.014121 4.938490 2.720952 11 12 13 14 15 11 C 0.000000 12 H 2.640707 0.000000 13 H 4.575539 2.491915 0.000000 14 H 1.080927 2.439626 4.766158 0.000000 15 S 2.693414 4.311269 5.783330 3.126333 0.000000 16 O 3.152170 4.989890 6.837220 3.249407 1.415867 17 O 3.194179 4.892809 5.896095 3.970911 1.418800 18 H 2.709704 4.933830 6.007676 3.734187 3.150493 19 H 1.081264 3.716125 5.562543 1.795066 2.707560 16 17 18 19 16 O 0.000000 17 O 2.591363 0.000000 18 H 3.842804 2.447930 0.000000 19 H 2.924093 3.044999 2.111915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373153 0.6484291 0.5694195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2626290547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936820096410E-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 -0.000197280 -0.000166369 -0.000178917 2 6 -0.000673526 -0.000065649 0.000369116 3 6 -0.000727668 0.000133127 0.000591233 4 6 -0.000485774 0.000160648 0.000538803 5 6 -0.000046422 0.000041877 0.000019220 6 6 0.000124635 -0.000125340 -0.000412101 7 1 -0.000135573 0.000004461 0.000148915 8 1 -0.000004929 -0.000025594 -0.000036460 9 1 -0.000081722 -0.000012263 0.000050484 10 6 -0.001161064 0.000260042 0.001106335 11 6 -0.000810424 0.000299192 0.001211751 12 1 0.000014580 0.000008719 -0.000006615 13 1 0.000047787 -0.000012018 -0.000072665 14 1 -0.000069130 0.000030486 0.000135076 15 16 0.002516424 0.000305107 -0.001955089 16 8 0.000140917 -0.001125233 -0.000275781 17 8 0.001704616 0.000215923 -0.001386478 18 1 -0.000086932 0.000030159 0.000075060 19 1 -0.000068516 0.000042726 0.000078113 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516424 RMS 0.000646130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005245303 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 3.50056 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076614 0.261147 -0.597719 2 6 0 -2.243901 1.196429 -0.100395 3 6 0 -0.998139 0.843009 0.597255 4 6 0 -0.671147 -0.599183 0.722994 5 6 0 -1.623158 -1.556053 0.136039 6 6 0 -2.758561 -1.154640 -0.469246 7 1 0 -0.393339 2.868916 0.919855 8 1 0 -4.000875 0.523775 -1.108605 9 1 0 -2.460705 2.261224 -0.195731 10 6 0 -0.188837 1.815687 1.056686 11 6 0 0.452600 -1.043873 1.319765 12 1 0 -1.373050 -2.612184 0.233718 13 1 0 -3.471855 -1.866405 -0.883759 14 1 0 0.709550 -2.091182 1.393012 15 16 0 2.051610 -0.146625 -0.685626 16 8 0 3.229454 -0.737510 -0.169353 17 8 0 1.577311 1.189421 -0.699964 18 1 0 0.738596 1.637291 1.582607 19 1 0 1.138071 -0.414490 1.870055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467101 1.470899 0.000000 4 C 2.875886 2.525024 1.484132 0.000000 5 C 2.439908 2.831498 2.521679 1.471884 0.000000 6 C 1.456749 2.434841 2.868294 2.467239 1.347829 7 H 4.037754 2.694941 2.138728 3.484773 4.659096 8 H 1.088226 2.134458 3.468183 3.962686 3.395344 9 H 2.131020 1.090817 2.186152 3.496927 3.922137 10 C 3.673270 2.438361 1.346161 2.485069 3.778029 11 C 4.223171 3.782449 2.487365 1.347847 2.443830 12 H 3.442302 3.921166 3.494434 2.187289 1.089728 13 H 2.182776 3.391530 3.956462 3.468641 2.134007 14 H 4.881752 4.664924 3.486962 2.140400 2.703307 15 S 5.145162 4.538469 3.453422 3.098778 4.020639 16 O 6.399008 5.805384 4.578020 4.003761 4.930630 17 O 4.746700 3.867969 2.904431 3.206162 4.298782 18 H 4.604717 3.452846 2.148965 2.779950 4.227042 19 H 4.930514 4.232667 2.786524 2.150147 3.454615 6 7 8 9 10 6 C 0.000000 7 H 4.869588 0.000000 8 H 2.183850 4.756959 0.000000 9 H 3.439717 2.426484 2.494833 0.000000 10 C 4.213644 1.081589 4.570466 2.632192 0.000000 11 C 3.677551 4.023116 5.309232 4.659156 2.942403 12 H 2.130313 5.610087 4.305988 5.011738 4.656788 13 H 1.089595 5.929043 2.458328 4.305012 5.301069 14 H 4.046345 5.103217 5.940050 5.614094 4.022915 15 S 4.919416 4.201051 6.104173 5.137968 3.450495 16 O 6.010012 5.226596 7.399371 6.432029 4.439222 17 O 4.934332 3.054173 5.632604 4.208156 2.568521 18 H 4.922914 1.799283 5.562834 3.713126 1.080994 19 H 4.604769 3.745511 6.013445 4.937419 2.719548 11 12 13 14 15 11 C 0.000000 12 H 2.640472 0.000000 13 H 4.575306 2.491971 0.000000 14 H 1.080854 2.439801 4.766378 0.000000 15 S 2.717256 4.318850 5.788399 3.146929 0.000000 16 O 3.165794 4.985971 6.833177 3.259344 1.415273 17 O 3.214325 4.901896 5.904737 3.986968 1.417810 18 H 2.709155 4.933213 6.007224 3.733404 3.170369 19 H 1.081117 3.716610 5.562640 1.795132 2.727235 16 17 18 19 16 O 0.000000 17 O 2.593104 0.000000 18 H 3.861789 2.472682 0.000000 19 H 2.938947 3.061121 2.109979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257687 0.6449049 0.5674514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8835102575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967567044330E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190103 -0.000159895 -0.000155652 2 6 -0.000645237 -0.000067700 0.000353867 3 6 -0.000689809 0.000124674 0.000552083 4 6 -0.000456098 0.000157062 0.000499455 5 6 -0.000037216 0.000043783 0.000019457 6 6 0.000124187 -0.000118260 -0.000383233 7 1 -0.000122435 0.000005451 0.000128225 8 1 -0.000005506 -0.000024599 -0.000032108 9 1 -0.000078685 -0.000012998 0.000049028 10 6 -0.001069338 0.000241872 0.000986472 11 6 -0.000724195 0.000297883 0.001071462 12 1 0.000014757 0.000008974 -0.000005768 13 1 0.000046881 -0.000010652 -0.000067348 14 1 -0.000059301 0.000029903 0.000116965 15 16 0.002314385 0.000257303 -0.001778982 16 8 0.000109842 -0.001055226 -0.000263192 17 8 0.001613579 0.000212835 -0.001236192 18 1 -0.000082001 0.000028693 0.000071950 19 1 -0.000063706 0.000040897 0.000073511 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314385 RMS 0.000593488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005231238 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 3.76986 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.078850 0.259331 -0.599424 2 6 0 -2.250988 1.195796 -0.096477 3 6 0 -1.005571 0.844567 0.603344 4 6 0 -0.675917 -0.597473 0.728504 5 6 0 -1.623573 -1.555642 0.136199 6 6 0 -2.757169 -1.156006 -0.473416 7 1 0 -0.409166 2.871233 0.935786 8 1 0 -4.002118 0.520452 -1.112910 9 1 0 -2.471015 2.260146 -0.189236 10 6 0 -0.200601 1.818210 1.067350 11 6 0 0.444727 -1.040540 1.331328 12 1 0 -1.371105 -2.611310 0.232909 13 1 0 -3.466567 -1.868644 -0.893007 14 1 0 0.702478 -2.087385 1.407373 15 16 0 2.060847 -0.145454 -0.692898 16 8 0 3.230608 -0.746380 -0.171387 17 8 0 1.590690 1.191066 -0.709881 18 1 0 0.728287 1.640625 1.590887 19 1 0 1.130369 -0.408742 1.878378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467314 1.471113 0.000000 4 C 2.876038 2.525323 1.484526 0.000000 5 C 2.439897 2.831642 2.522133 1.472062 0.000000 6 C 1.456892 2.435010 2.868762 2.467425 1.347731 7 H 4.038084 2.695360 2.138596 3.485117 4.659544 8 H 1.088244 2.134405 3.468411 3.962850 3.395278 9 H 2.130957 1.090805 2.186223 3.497229 3.922283 10 C 3.673222 2.438438 1.345831 2.485209 3.778196 11 C 4.222921 3.782421 2.487359 1.347422 2.443671 12 H 3.442347 3.921320 3.494842 2.187337 1.089738 13 H 2.182841 3.391591 3.956903 3.468848 2.133978 14 H 4.881880 4.665169 3.487153 2.140251 2.703544 15 S 5.156460 4.554843 3.473227 3.116822 4.031251 16 O 6.403432 5.815974 4.590919 4.011597 4.930780 17 O 4.762871 3.890344 2.930050 3.225729 4.311815 18 H 4.604317 3.452702 2.148305 2.779312 4.226522 19 H 4.929843 4.231805 2.785451 2.149534 3.454673 6 7 8 9 10 6 C 0.000000 7 H 4.870074 0.000000 8 H 2.183886 4.757377 0.000000 9 H 3.439874 2.426999 2.494792 0.000000 10 C 4.213782 1.081511 4.570475 2.632318 0.000000 11 C 3.677305 4.023376 5.308995 4.659205 2.942547 12 H 2.130253 5.610494 4.305972 5.011895 4.656933 13 H 1.089567 5.929471 2.458242 4.305035 5.301173 14 H 4.046480 5.103532 5.940191 5.614378 4.023038 15 S 4.927745 4.225397 6.113869 5.155421 3.473989 16 O 6.009367 5.249849 7.402950 6.445776 4.459236 17 O 4.946569 3.087168 5.647270 4.232193 2.600113 18 H 4.922489 1.799265 5.562557 3.713244 1.080953 19 H 4.604595 3.743913 6.012789 4.936391 2.718191 11 12 13 14 15 11 C 0.000000 12 H 2.640282 0.000000 13 H 4.575112 2.492028 0.000000 14 H 1.080787 2.440003 4.766607 0.000000 15 S 2.740532 4.326184 5.793250 3.166607 0.000000 16 O 3.178965 4.981685 6.828790 3.268366 1.414718 17 O 3.234167 4.911125 5.913647 4.002490 1.416906 18 H 2.708583 4.932596 6.006788 3.732613 3.190841 19 H 1.080989 3.717021 5.562707 1.795209 2.747102 16 17 18 19 16 O 0.000000 17 O 2.594804 0.000000 18 H 3.881368 2.497874 0.000000 19 H 2.954072 3.077396 2.108133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144990 0.6413900 0.5654547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5075319584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995807308766E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-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 -0.000183600 -0.000153335 -0.000132988 2 6 -0.000614483 -0.000068851 0.000334750 3 6 -0.000650766 0.000117196 0.000512480 4 6 -0.000424944 0.000152560 0.000458913 5 6 -0.000027728 0.000045019 0.000017225 6 6 0.000120667 -0.000111221 -0.000351937 7 1 -0.000111460 0.000006104 0.000111281 8 1 -0.000006107 -0.000023609 -0.000027956 9 1 -0.000075157 -0.000013564 0.000046732 10 6 -0.000988980 0.000226630 0.000883926 11 6 -0.000647788 0.000292195 0.000948255 12 1 0.000014976 0.000009177 -0.000005393 13 1 0.000045293 -0.000009407 -0.000061603 14 1 -0.000050899 0.000029004 0.000101346 15 16 0.002127137 0.000214569 -0.001619226 16 8 0.000081544 -0.000987027 -0.000249914 17 8 0.001529038 0.000208227 -0.001103453 18 1 -0.000077538 0.000027496 0.000068632 19 1 -0.000059204 0.000038837 0.000068931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127137 RMS 0.000545521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308902 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 4.03917 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081215 0.257422 -0.601013 2 6 0 -2.258287 1.195107 -0.092457 3 6 0 -1.013193 0.846143 0.609470 4 6 0 -0.680736 -0.595658 0.733992 5 6 0 -1.623895 -1.555183 0.136343 6 6 0 -2.755724 -1.157399 -0.477561 7 1 0 -0.424878 2.873561 0.950926 8 1 0 -4.003549 0.516980 -1.117000 9 1 0 -2.481688 2.258971 -0.182554 10 6 0 -0.212438 1.820808 1.077776 11 6 0 0.437074 -1.037003 1.342474 12 1 0 -1.368958 -2.610359 0.232053 13 1 0 -3.461122 -1.870955 -0.902236 14 1 0 0.695862 -2.083353 1.420927 15 16 0 2.070063 -0.144374 -0.700110 16 8 0 3.231627 -0.755421 -0.173466 17 8 0 1.604471 1.192836 -0.719520 18 1 0 0.717606 1.644162 1.599508 19 1 0 1.122539 -0.402893 1.886846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525574 1.484865 0.000000 5 C 2.439880 2.831766 2.522533 1.472216 0.000000 6 C 1.457018 2.435166 2.869186 2.467587 1.347645 7 H 4.038418 2.695782 2.138488 3.485399 4.659931 8 H 1.088262 2.134358 3.468613 3.962981 3.395215 9 H 2.130901 1.090794 2.186289 3.497483 3.922406 10 C 3.673198 2.438532 1.345545 2.485316 3.778335 11 C 4.222681 3.782369 2.487330 1.347048 2.443534 12 H 3.442381 3.921452 3.495199 2.187376 1.089747 13 H 2.182900 3.391650 3.957301 3.469030 2.133954 14 H 4.881985 4.665364 3.487302 2.140126 2.703773 15 S 5.167874 4.571439 3.493221 3.134837 4.041702 16 O 6.407856 5.826687 4.603966 4.019402 4.930689 17 O 4.779613 3.913325 2.956109 3.245548 4.325096 18 H 4.603953 3.452583 2.147714 2.778718 4.226025 19 H 4.929199 4.230984 2.784445 2.148961 3.454698 6 7 8 9 10 6 C 0.000000 7 H 4.870529 0.000000 8 H 2.183917 4.757801 0.000000 9 H 3.440015 2.427543 2.494751 0.000000 10 C 4.213916 1.081439 4.570506 2.632472 0.000000 11 C 3.677089 4.023529 5.308768 4.659220 2.942621 12 H 2.130203 5.610832 4.305957 5.012029 4.657040 13 H 1.089540 5.929875 2.458167 4.305057 5.301274 14 H 4.046615 5.103719 5.940309 5.614601 4.023087 15 S 4.935986 4.249538 6.123720 5.173235 3.497517 16 O 6.008530 5.272931 7.406554 6.459768 4.479302 17 O 4.959178 3.119854 5.662567 4.256956 2.631688 18 H 4.922091 1.799263 5.562307 3.713383 1.080921 19 H 4.604414 3.742405 6.012158 4.935421 2.716911 11 12 13 14 15 11 C 0.000000 12 H 2.640121 0.000000 13 H 4.574946 2.492083 0.000000 14 H 1.080728 2.440213 4.766835 0.000000 15 S 2.763257 4.333229 5.797925 3.185415 0.000000 16 O 3.191690 4.977009 6.824105 3.276522 1.414201 17 O 3.253739 4.920474 5.922873 4.017524 1.416079 18 H 2.708028 4.932001 6.006375 3.731854 3.211890 19 H 1.080879 3.717366 5.562746 1.795294 2.767124 16 17 18 19 16 O 0.000000 17 O 2.596443 0.000000 18 H 3.901505 2.523512 0.000000 19 H 2.969413 3.093825 2.106411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035017 0.6378893 0.5634316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1347733977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102178171684E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177668 -0.000146884 -0.000111610 2 6 -0.000582213 -0.000069179 0.000313114 3 6 -0.000611667 0.000110496 0.000473568 4 6 -0.000393584 0.000147421 0.000418818 5 6 -0.000018386 0.000045674 0.000013493 6 6 0.000114888 -0.000104390 -0.000319820 7 1 -0.000102192 0.000006438 0.000097428 8 1 -0.000006712 -0.000022640 -0.000024069 9 1 -0.000071298 -0.000013933 0.000043854 10 6 -0.000918204 0.000213015 0.000796569 11 6 -0.000580549 0.000283798 0.000840803 12 1 0.000015204 0.000009343 -0.000005353 13 1 0.000043200 -0.000008313 -0.000055744 14 1 -0.000043761 0.000027956 0.000087996 15 16 0.001955736 0.000177564 -0.001475510 16 8 0.000055748 -0.000921844 -0.000236386 17 8 0.001450028 0.000202400 -0.000986976 18 1 -0.000073500 0.000026395 0.000065337 19 1 -0.000055070 0.000036685 0.000064485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955736 RMS 0.000502094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 4.30847 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083710 0.255426 -0.602468 2 6 0 -2.265759 1.194365 -0.088382 3 6 0 -1.020971 0.847738 0.615599 4 6 0 -0.685574 -0.593746 0.739417 5 6 0 -1.624113 -1.554678 0.136450 6 6 0 -2.754248 -1.158817 -0.481636 7 1 0 -0.440550 2.875910 0.965412 8 1 0 -4.005178 0.513366 -1.120843 9 1 0 -2.492648 2.257702 -0.175788 10 6 0 -0.224372 1.823482 1.088011 11 6 0 0.429633 -1.033287 1.353225 12 1 0 -1.366594 -2.609331 0.231109 13 1 0 -3.455579 -1.873329 -0.911344 14 1 0 0.689670 -2.079116 1.433730 15 16 0 2.079246 -0.143380 -0.707260 16 8 0 3.232498 -0.764612 -0.175577 17 8 0 1.618649 1.194724 -0.728893 18 1 0 0.706559 1.647899 1.608466 19 1 0 1.114600 -0.396956 1.895441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467673 1.471474 0.000000 4 C 2.876248 2.525783 1.485159 0.000000 5 C 2.439856 2.831871 2.522888 1.472350 0.000000 6 C 1.457130 2.435310 2.869570 2.467730 1.347569 7 H 4.038748 2.696195 2.138397 3.485631 4.660269 8 H 1.088278 2.134318 3.468793 3.963084 3.395153 9 H 2.130849 1.090781 2.186350 3.497695 3.922510 10 C 3.673192 2.438637 1.345296 2.485401 3.778453 11 C 4.222451 3.782302 2.487288 1.346716 2.443412 12 H 3.442407 3.921565 3.495513 2.187407 1.089757 13 H 2.182954 3.391708 3.957660 3.469189 2.133934 14 H 4.882067 4.665519 3.487421 2.140021 2.703990 15 S 5.179396 4.588206 3.513348 3.152766 4.051972 16 O 6.412270 5.837468 4.617102 4.027121 4.930339 17 O 4.796920 3.936862 2.982558 3.265579 4.338610 18 H 4.603624 3.452487 2.147186 2.778174 4.225561 19 H 4.928585 4.230211 2.783509 2.148428 3.454695 6 7 8 9 10 6 C 0.000000 7 H 4.870952 0.000000 8 H 2.183943 4.758219 0.000000 9 H 3.440142 2.428092 2.494710 0.000000 10 C 4.214045 1.081373 4.570551 2.632644 0.000000 11 C 3.676897 4.023610 5.308550 4.659208 2.942651 12 H 2.130160 5.611116 4.305942 5.012142 4.657122 13 H 1.089514 5.930252 2.458102 4.305078 5.301371 14 H 4.046746 5.103822 5.940405 5.614774 4.023092 15 S 4.944156 4.273560 6.133725 5.191327 3.521107 16 O 6.007512 5.295898 7.410176 6.473923 4.499426 17 O 4.972174 3.152357 5.678495 4.282360 2.663306 18 H 4.921724 1.799274 5.562082 3.713536 1.080896 19 H 4.604228 3.741002 6.011554 4.934515 2.715720 11 12 13 14 15 11 C 0.000000 12 H 2.639979 0.000000 13 H 4.574802 2.492138 0.000000 14 H 1.080675 2.440419 4.767054 0.000000 15 S 2.785454 4.339961 5.802470 3.203409 0.000000 16 O 3.203978 4.971925 6.819163 3.283865 1.413721 17 O 3.273073 4.929920 5.932455 4.032117 1.415323 18 H 2.707507 4.931438 6.005987 3.731147 3.233502 19 H 1.080784 3.717651 5.562755 1.795385 2.787273 16 17 18 19 16 O 0.000000 17 O 2.598012 0.000000 18 H 3.922166 2.549612 0.000000 19 H 2.984926 3.110408 2.104824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927706 0.6344069 0.5613846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7653374997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104571432786E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172051 -0.000140657 -0.000092062 2 6 -0.000549231 -0.000068795 0.000290169 3 6 -0.000573354 0.000104392 0.000436295 4 6 -0.000363051 0.000141818 0.000380482 5 6 -0.000009571 0.000045831 0.000009155 6 6 0.000107625 -0.000097847 -0.000288195 7 1 -0.000094241 0.000006498 0.000086059 8 1 -0.000007265 -0.000021698 -0.000020536 9 1 -0.000067247 -0.000014102 0.000040623 10 6 -0.000855350 0.000200237 0.000722089 11 6 -0.000521599 0.000273752 0.000747488 12 1 0.000015391 0.000009479 -0.000005495 13 1 0.000040779 -0.000007373 -0.000050025 14 1 -0.000037721 0.000026851 0.000076648 15 16 0.001800092 0.000146409 -0.001347024 16 8 0.000032181 -0.000860239 -0.000222973 17 8 0.001375769 0.000195624 -0.000885107 18 1 -0.000069841 0.000025297 0.000062170 19 1 -0.000051314 0.000034522 0.000060238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800092 RMS 0.000462923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632861 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 4.57778 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086334 0.253347 -0.603779 2 6 0 -2.273369 1.193571 -0.084297 3 6 0 -1.028874 0.849348 0.621702 4 6 0 -0.690404 -0.591747 0.744752 5 6 0 -1.624224 -1.554129 0.136507 6 6 0 -2.752764 -1.160259 -0.485604 7 1 0 -0.456230 2.878281 0.979364 8 1 0 -4.007008 0.509617 -1.124422 9 1 0 -2.503826 2.256344 -0.169029 10 6 0 -0.236414 1.826227 1.098098 11 6 0 0.422392 -1.029415 1.363605 12 1 0 -1.364008 -2.608229 0.230052 13 1 0 -3.449991 -1.875763 -0.920249 14 1 0 0.683873 -2.074701 1.445840 15 16 0 2.088389 -0.142467 -0.714351 16 8 0 3.233210 -0.773932 -0.177712 17 8 0 1.633210 1.196724 -0.738016 18 1 0 0.695156 1.651818 1.617763 19 1 0 1.106564 -0.390946 1.904145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467825 1.471628 0.000000 4 C 2.876317 2.525956 1.485415 0.000000 5 C 2.439827 2.831960 2.523204 1.472467 0.000000 6 C 1.457229 2.435443 2.869921 2.467855 1.347500 7 H 4.039068 2.696593 2.138320 3.485825 4.660566 8 H 1.088294 2.134282 3.468955 3.963164 3.395092 9 H 2.130803 1.090769 2.186407 3.497873 3.922595 10 C 3.673198 2.438749 1.345080 2.485470 3.778556 11 C 4.222231 3.782223 2.487237 1.346421 2.443303 12 H 3.442426 3.921662 3.495789 2.187432 1.089766 13 H 2.183004 3.391764 3.957985 3.469329 2.133918 14 H 4.882131 4.665640 3.487516 2.139933 2.704193 15 S 5.191017 4.605095 3.533563 3.170572 4.062049 16 O 6.416655 5.848265 4.630277 4.034709 4.929716 17 O 4.814776 3.960898 3.009351 3.285789 4.352339 18 H 4.603329 3.452410 2.146713 2.777680 4.225132 19 H 4.928001 4.229485 2.782640 2.147932 3.454670 6 7 8 9 10 6 C 0.000000 7 H 4.871346 0.000000 8 H 2.183965 4.758624 0.000000 9 H 3.440257 2.428634 2.494671 0.000000 10 C 4.214170 1.081312 4.570606 2.632826 0.000000 11 C 3.676725 4.023644 5.308341 4.659177 2.942654 12 H 2.130123 5.611357 4.305928 5.012237 4.657185 13 H 1.089489 5.930604 2.458047 4.305097 5.301465 14 H 4.046869 5.103868 5.940481 5.614907 4.023070 15 S 4.952271 4.297520 6.143878 5.209617 3.544776 16 O 6.006324 5.318783 7.413806 6.488161 4.519602 17 O 4.985564 3.184775 5.695040 4.308318 2.695010 18 H 4.921390 1.799294 5.561883 3.713700 1.080876 19 H 4.604037 3.739705 6.010978 4.933671 2.714619 11 12 13 14 15 11 C 0.000000 12 H 2.639852 0.000000 13 H 4.574674 2.492192 0.000000 14 H 1.080628 2.440616 4.767261 0.000000 15 S 2.807156 4.346369 5.806923 3.220656 0.000000 16 O 3.215839 4.966420 6.813997 3.290447 1.413275 17 O 3.292200 4.939447 5.942416 4.046318 1.414631 18 H 2.707029 4.930912 6.005628 3.730499 3.255659 19 H 1.080703 3.717884 5.562740 1.795478 2.807533 16 17 18 19 16 O 0.000000 17 O 2.599505 0.000000 18 H 3.943312 2.576189 0.000000 19 H 3.000571 3.127149 2.103367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822972 0.6309461 0.5593169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3993402781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106780889320E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166425 -0.000134665 -0.000074783 2 6 -0.000516219 -0.000067830 0.000266932 3 6 -0.000536399 0.000098714 0.000401326 4 6 -0.000334046 0.000135868 0.000344806 5 6 -0.000001657 0.000045557 0.000004974 6 6 0.000099613 -0.000091649 -0.000258048 7 1 -0.000087306 0.000006339 0.000076651 8 1 -0.000007719 -0.000020780 -0.000017402 9 1 -0.000063129 -0.000014084 0.000037244 10 6 -0.000798945 0.000187879 0.000658236 11 6 -0.000470033 0.000262696 0.000666672 12 1 0.000015485 0.000009590 -0.000005691 13 1 0.000038185 -0.000006573 -0.000044616 14 1 -0.000032626 0.000025732 0.000067030 15 16 0.001659464 0.000120837 -0.001232697 16 8 0.000010569 -0.000802336 -0.000209965 17 8 0.001305595 0.000188158 -0.000796027 18 1 -0.000066490 0.000024155 0.000059137 19 1 -0.000047917 0.000032392 0.000056219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659464 RMS 0.000427643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848804 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 4.84709 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089079 0.251192 -0.604947 2 6 0 -2.281080 1.192728 -0.080237 3 6 0 -1.036876 0.850971 0.627762 4 6 0 -0.695210 -0.589670 0.749978 5 6 0 -1.624227 -1.553539 0.136509 6 6 0 -2.751287 -1.161724 -0.489437 7 1 0 -0.471950 2.880671 0.992877 8 1 0 -4.009031 0.505742 -1.127736 9 1 0 -2.515156 2.254903 -0.162352 10 6 0 -0.248569 1.829032 1.108072 11 6 0 0.415337 -1.025409 1.373642 12 1 0 -1.361204 -2.607056 0.228872 13 1 0 -3.444398 -1.878248 -0.928896 14 1 0 0.678437 -2.070129 1.457322 15 16 0 2.097490 -0.141623 -0.721391 16 8 0 3.233749 -0.783366 -0.179859 17 8 0 1.648135 1.198829 -0.746903 18 1 0 0.683410 1.655896 1.627398 19 1 0 1.098446 -0.384874 1.912945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471768 0.000000 4 C 2.876365 2.526101 1.485638 0.000000 5 C 2.439795 2.832035 2.523486 1.472570 0.000000 6 C 1.457318 2.435567 2.870240 2.467965 1.347439 7 H 4.039376 2.696974 2.138254 3.485987 4.660829 8 H 1.088309 2.134250 3.469101 3.963225 3.395032 9 H 2.130760 1.090757 2.186462 3.498020 3.922666 10 C 3.673215 2.438865 1.344891 2.485526 3.778646 11 C 4.222020 3.782137 2.487180 1.346157 2.443204 12 H 3.442439 3.921745 3.496034 2.187452 1.089775 13 H 2.183050 3.391818 3.958280 3.469451 2.133904 14 H 4.882178 4.665734 3.487592 2.139860 2.704381 15 S 5.202726 4.622061 3.553831 3.188235 4.071938 16 O 6.420993 5.859028 4.643441 4.042132 4.928812 17 O 4.833152 3.985375 3.036445 3.306153 4.366269 18 H 4.603067 3.452353 2.146290 2.777233 4.224738 19 H 4.927445 4.228805 2.781835 2.147471 3.454627 6 7 8 9 10 6 C 0.000000 7 H 4.871713 0.000000 8 H 2.183984 4.759015 0.000000 9 H 3.440361 2.429162 2.494633 0.000000 10 C 4.214292 1.081255 4.570669 2.633013 0.000000 11 C 3.676569 4.023645 5.308140 4.659132 2.942640 12 H 2.130091 5.611562 4.305913 5.012316 4.657234 13 H 1.089465 5.930933 2.457999 4.305116 5.301556 14 H 4.046985 5.103873 5.940539 5.615006 4.023031 15 S 4.960348 4.321458 6.154170 5.228037 3.568530 16 O 6.004969 5.341599 7.417421 6.502406 4.539815 17 O 4.999341 3.217171 5.712174 4.334742 2.726825 18 H 4.921089 1.799319 5.561710 3.713871 1.080861 19 H 4.603844 3.738509 6.010429 4.932889 2.713604 11 12 13 14 15 11 C 0.000000 12 H 2.639736 0.000000 13 H 4.574558 2.492245 0.000000 14 H 1.080586 2.440802 4.767455 0.000000 15 S 2.828405 4.352462 5.811321 3.237227 0.000000 16 O 3.227289 4.960494 6.808632 3.296322 1.412860 17 O 3.311153 4.949042 5.952766 4.060174 1.413995 18 H 2.706594 4.930424 6.005299 3.729908 3.278339 19 H 1.080633 3.718074 5.562702 1.795574 2.827894 16 17 18 19 16 O 0.000000 17 O 2.600924 0.000000 18 H 3.964896 2.603250 0.000000 19 H 3.016313 3.144052 2.102031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720705 0.6275099 0.5572318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0369023530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108824741709E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160498 -0.000128854 -0.000060018 2 6 -0.000483723 -0.000066434 0.000244182 3 6 -0.000501152 0.000093328 0.000369028 4 6 -0.000307043 0.000129648 0.000312372 5 6 0.000005068 0.000044903 0.000001493 6 6 0.000091441 -0.000085824 -0.000230032 7 1 -0.000081152 0.000006020 0.000068766 8 1 -0.000008025 -0.000019880 -0.000014700 9 1 -0.000059038 -0.000013910 0.000033873 10 6 -0.000747722 0.000175743 0.000602972 11 6 -0.000424957 0.000251005 0.000596812 12 1 0.000015452 0.000009665 -0.000005839 13 1 0.000035556 -0.000005890 -0.000039628 14 1 -0.000028336 0.000024617 0.000058888 15 16 0.001532696 0.000100359 -0.001131329 16 8 -0.000009306 -0.000747995 -0.000197585 17 8 0.001238965 0.000180236 -0.000717902 18 1 -0.000063378 0.000022954 0.000056206 19 1 -0.000044848 0.000030307 0.000052441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532696 RMS 0.000395850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096391 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.11640 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091932 0.248966 -0.605978 2 6 0 -2.288860 1.191840 -0.076230 3 6 0 -1.044955 0.852602 0.633765 4 6 0 -0.699979 -0.587527 0.755092 5 6 0 -1.624130 -1.552913 0.136461 6 6 0 -2.749829 -1.163208 -0.493121 7 1 0 -0.487722 2.883069 1.006026 8 1 0 -4.011231 0.501751 -1.130800 9 1 0 -2.526580 2.253386 -0.155812 10 6 0 -0.260833 1.831884 1.117959 11 6 0 0.408454 -1.021287 1.383368 12 1 0 -1.358197 -2.605818 0.227578 13 1 0 -3.438832 -1.880780 -0.937249 14 1 0 0.673330 -2.065425 1.468240 15 16 0 2.106548 -0.140836 -0.728388 16 8 0 3.234102 -0.792895 -0.182013 17 8 0 1.663402 1.201033 -0.755566 18 1 0 0.671341 1.660107 1.637361 19 1 0 1.090253 -0.378754 1.921831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485833 0.000000 5 C 2.439760 2.832097 2.523739 1.472660 0.000000 6 C 1.457397 2.435681 2.870533 2.468062 1.347384 7 H 4.039673 2.697338 2.138196 3.486124 4.661062 8 H 1.088324 2.134221 3.469233 3.963269 3.394974 9 H 2.130721 1.090744 2.186513 3.498142 3.922722 10 C 3.673242 2.438983 1.344724 2.485572 3.778726 11 C 4.221817 3.782045 2.487119 1.345921 2.443112 12 H 3.442447 3.921816 3.496252 2.187469 1.089785 13 H 2.183093 3.391870 3.958549 3.469559 2.133893 14 H 4.882210 4.665805 3.487654 2.139799 2.704556 15 S 5.214511 4.639068 3.574122 3.205751 4.081652 16 O 6.425257 5.869709 4.656553 4.049363 4.927623 17 O 4.852011 4.010232 3.063796 3.326651 4.380388 18 H 4.602837 3.452312 2.145912 2.776828 4.224379 19 H 4.926918 4.228170 2.781090 2.147044 3.454572 6 7 8 9 10 6 C 0.000000 7 H 4.872056 0.000000 8 H 2.184000 4.759392 0.000000 9 H 3.440455 2.429672 2.494597 0.000000 10 C 4.214411 1.081202 4.570739 2.633204 0.000000 11 C 3.676426 4.023620 5.307947 4.659075 2.942613 12 H 2.130063 5.611737 4.305899 5.012381 4.657272 13 H 1.089442 5.931241 2.457957 4.305133 5.301644 14 H 4.047092 5.103849 5.940582 5.615077 4.022980 15 S 4.968400 4.345392 6.164582 5.246524 3.592369 16 O 6.003446 5.364338 7.420994 6.516592 4.560040 17 O 5.013494 3.249583 5.729856 4.361548 2.758759 18 H 4.920820 1.799347 5.561563 3.714047 1.080849 19 H 4.603650 3.737405 6.009907 4.932164 2.712667 11 12 13 14 15 11 C 0.000000 12 H 2.639629 0.000000 13 H 4.574451 2.492298 0.000000 14 H 1.080549 2.440977 4.767636 0.000000 15 S 2.849251 4.358264 5.815692 3.253202 0.000000 16 O 3.238344 4.954157 6.803083 3.301548 1.412475 17 O 3.329961 4.958704 5.963504 4.073733 1.413411 18 H 2.706196 4.929972 6.005000 3.729369 3.301512 19 H 1.080574 3.718227 5.562646 1.795669 2.848354 16 17 18 19 16 O 0.000000 17 O 2.602270 0.000000 18 H 3.986864 2.630786 0.000000 19 H 3.032122 3.161121 2.100801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620764 0.6241008 0.5551329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6781332837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110719014459E-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 -0.000154065 -0.000123170 -0.000047828 2 6 -0.000452121 -0.000064739 0.000222441 3 6 -0.000467799 0.000088110 0.000339549 4 6 -0.000282290 0.000123206 0.000283434 5 6 0.000010462 0.000043917 -0.000000961 6 6 0.000083540 -0.000080366 -0.000204508 7 1 -0.000075591 0.000005593 0.000062056 8 1 -0.000008156 -0.000018992 -0.000012431 9 1 -0.000055049 -0.000013612 0.000030625 10 6 -0.000700626 0.000163775 0.000554518 11 6 -0.000385584 0.000238892 0.000536516 12 1 0.000015265 0.000009698 -0.000005871 13 1 0.000032993 -0.000005299 -0.000035116 14 1 -0.000024734 0.000023508 0.000052001 15 16 0.001418485 0.000084380 -0.001041687 16 8 -0.000027644 -0.000696940 -0.000186004 17 8 0.001175429 0.000172065 -0.000648974 18 1 -0.000060440 0.000021699 0.000053328 19 1 -0.000042072 0.000028275 0.000048913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418485 RMS 0.000367140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377629 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.38571 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094876 0.246676 -0.606886 2 6 0 -2.296682 1.190908 -0.072296 3 6 0 -1.053091 0.854234 0.639708 4 6 0 -0.704709 -0.585329 0.760098 5 6 0 -1.623941 -1.552256 0.136376 6 6 0 -2.748397 -1.164711 -0.496648 7 1 0 -0.503545 2.885466 1.018862 8 1 0 -4.013581 0.497656 -1.133643 9 1 0 -2.538050 2.251797 -0.149449 10 6 0 -0.273196 1.834767 1.127777 11 6 0 0.401724 -1.017072 1.392818 12 1 0 -1.355010 -2.604520 0.226192 13 1 0 -3.433312 -1.883351 -0.945295 14 1 0 0.668515 -2.060609 1.478658 15 16 0 2.115564 -0.140092 -0.735356 16 8 0 3.234258 -0.802502 -0.184170 17 8 0 1.678985 1.203332 -0.764016 18 1 0 0.658975 1.664421 1.647634 19 1 0 1.081993 -0.372601 1.930798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486003 0.000000 5 C 2.439722 2.832150 2.523966 1.472740 0.000000 6 C 1.457468 2.435788 2.870802 2.468147 1.347335 7 H 4.039959 2.697683 2.138145 3.486237 4.661271 8 H 1.088339 2.134197 3.469354 3.963299 3.394917 9 H 2.130684 1.090732 2.186562 3.498242 3.922768 10 C 3.673277 2.439103 1.344578 2.485610 3.778797 11 C 4.221622 3.781949 2.487056 1.345708 2.443028 12 H 3.442451 3.921876 3.496445 2.187482 1.089794 13 H 2.183134 3.391920 3.958795 3.469654 2.133884 14 H 4.882230 4.665857 3.487703 2.139748 2.704718 15 S 5.226354 4.656085 3.594420 3.223128 4.091212 16 O 6.429417 5.880264 4.669573 4.056386 4.926153 17 O 4.871306 4.035413 3.091366 3.347271 4.394688 18 H 4.602637 3.452287 2.145574 2.776461 4.224052 19 H 4.926417 4.227576 2.780400 2.146648 3.454507 6 7 8 9 10 6 C 0.000000 7 H 4.872378 0.000000 8 H 2.184014 4.759755 0.000000 9 H 3.440541 2.430164 2.494562 0.000000 10 C 4.214527 1.081153 4.570816 2.633397 0.000000 11 C 3.676294 4.023576 5.307760 4.659009 2.942575 12 H 2.130040 5.611886 4.305884 5.012434 4.657299 13 H 1.089420 5.931531 2.457921 4.305150 5.301731 14 H 4.047190 5.103802 5.940610 5.615125 4.022920 15 S 4.976438 4.369326 6.175092 5.265030 3.616283 16 O 6.001750 5.386982 7.424492 6.530658 4.580243 17 O 5.028003 3.282021 5.748035 4.388661 2.790806 18 H 4.920581 1.799377 5.561440 3.714227 1.080839 19 H 4.603457 3.736383 6.009411 4.931491 2.711799 11 12 13 14 15 11 C 0.000000 12 H 2.639531 0.000000 13 H 4.574354 2.492349 0.000000 14 H 1.080516 2.441140 4.767803 0.000000 15 S 2.869750 4.363813 5.820055 3.268668 0.000000 16 O 3.249028 4.947429 6.797355 3.306186 1.412116 17 O 3.348660 4.968437 5.974617 4.087046 1.412873 18 H 2.705830 4.929553 6.004730 3.728873 3.325140 19 H 1.080524 3.718351 5.562576 1.795763 2.868921 16 17 18 19 16 O 0.000000 17 O 2.603549 0.000000 18 H 4.009152 2.658773 0.000000 19 H 3.047975 3.178362 2.099663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522984 0.6207207 0.5530240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3231225234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112477659188E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147007 -0.000117547 -0.000038108 2 6 -0.000421695 -0.000062872 0.000202032 3 6 -0.000436387 0.000082987 0.000312821 4 6 -0.000259846 0.000116561 0.000258015 5 6 0.000014460 0.000042634 -0.000002260 6 6 0.000076203 -0.000075271 -0.000181606 7 1 -0.000070485 0.000005102 0.000056238 8 1 -0.000008102 -0.000018105 -0.000010579 9 1 -0.000051204 -0.000013228 0.000027566 10 6 -0.000656797 0.000151984 0.000511384 11 6 -0.000351233 0.000226489 0.000484574 12 1 0.000014917 0.000009677 -0.000005753 13 1 0.000030564 -0.000004773 -0.000031088 14 1 -0.000021726 0.000022407 0.000046188 15 16 0.001315505 0.000072311 -0.000962543 16 8 -0.000044602 -0.000648858 -0.000175347 17 8 0.001114609 0.000163807 -0.000587633 18 1 -0.000057614 0.000020402 0.000050457 19 1 -0.000039560 0.000026292 0.000045642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315505 RMS 0.000341129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703388 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.65503 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097892 0.244328 -0.607693 2 6 0 -2.304520 1.189935 -0.068451 3 6 0 -1.061269 0.855860 0.645589 4 6 0 -0.709401 -0.583091 0.765010 5 6 0 -1.623675 -1.551572 0.136269 6 6 0 -2.746991 -1.166231 -0.500019 7 1 0 -0.519404 2.887850 1.031419 8 1 0 -4.016049 0.493468 -1.136301 9 1 0 -2.549523 2.250143 -0.143289 10 6 0 -0.285642 1.837665 1.137531 11 6 0 0.395125 -1.012785 1.402033 12 1 0 -1.351674 -2.603170 0.224746 13 1 0 -3.427847 -1.885955 -0.953034 14 1 0 0.663951 -2.055705 1.488647 15 16 0 2.124542 -0.139375 -0.742311 16 8 0 3.234204 -0.812173 -0.186326 17 8 0 1.694856 1.205721 -0.772254 18 1 0 0.646348 1.668811 1.658184 19 1 0 1.073669 -0.366431 1.939849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524170 1.472810 0.000000 6 C 1.457533 2.435888 2.871050 2.468223 1.347290 7 H 4.040235 2.698012 2.138099 3.486331 4.661457 8 H 1.088352 2.134175 3.469465 3.963318 3.394861 9 H 2.130651 1.090719 2.186608 3.498324 3.922804 10 C 3.673319 2.439224 1.344450 2.485639 3.778860 11 C 4.221433 3.781849 2.486991 1.345516 2.442950 12 H 3.442451 3.921929 3.496617 2.187492 1.089802 13 H 2.183171 3.391969 3.959019 3.469737 2.133876 14 H 4.882239 4.665893 3.487742 2.139706 2.704868 15 S 5.238240 4.673087 3.614713 3.240391 4.100650 16 O 6.433442 5.890653 4.682467 4.063193 4.924405 17 O 4.890991 4.060862 3.119120 3.368009 4.409164 18 H 4.602464 3.452276 2.145272 2.776126 4.223754 19 H 4.925943 4.227021 2.779760 2.146282 3.454435 6 7 8 9 10 6 C 0.000000 7 H 4.872681 0.000000 8 H 2.184025 4.760105 0.000000 9 H 3.440620 2.430636 2.494529 0.000000 10 C 4.214641 1.081108 4.570898 2.633590 0.000000 11 C 3.676172 4.023515 5.307579 4.658935 2.942528 12 H 2.130020 5.612013 4.305869 5.012478 4.657318 13 H 1.089399 5.931805 2.457891 4.305165 5.301816 14 H 4.047281 5.103737 5.940627 5.615155 4.022853 15 S 4.984473 4.393252 6.185675 5.283513 3.640258 16 O 5.999871 5.409496 7.427875 6.544550 4.600386 17 O 5.042844 3.314475 5.766652 4.416013 2.822943 18 H 4.920371 1.799408 5.561342 3.714410 1.080831 19 H 4.603268 3.735435 6.008940 4.930867 2.710993 11 12 13 14 15 11 C 0.000000 12 H 2.639439 0.000000 13 H 4.574263 2.492399 0.000000 14 H 1.080487 2.441293 4.767959 0.000000 15 S 2.889972 4.369160 5.824428 3.283721 0.000000 16 O 3.259370 4.940336 6.791448 3.310303 1.411781 17 O 3.367283 4.978253 5.986086 4.100164 1.412377 18 H 2.705491 4.929164 6.004488 3.728415 3.349175 19 H 1.080482 3.718449 5.562496 1.795856 2.889614 16 17 18 19 16 O 0.000000 17 O 2.604765 0.000000 18 H 4.031687 2.687164 0.000000 19 H 3.063856 3.195784 2.098607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427176 0.6173710 0.5509085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9719305996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114112735315E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139328 -0.000111936 -0.000030643 2 6 -0.000392590 -0.000060928 0.000183098 3 6 -0.000406874 0.000077881 0.000288650 4 6 -0.000239673 0.000109744 0.000235955 5 6 0.000017119 0.000041082 -0.000002424 6 6 0.000069574 -0.000070523 -0.000161277 7 1 -0.000065732 0.000004579 0.000051108 8 1 -0.000007873 -0.000017219 -0.000009096 9 1 -0.000047533 -0.000012790 0.000024739 10 6 -0.000615545 0.000140430 0.000472358 11 6 -0.000321326 0.000213880 0.000439939 12 1 0.000014421 0.000009594 -0.000005482 13 1 0.000028314 -0.000004292 -0.000027526 14 1 -0.000019231 0.000021303 0.000041293 15 16 0.001222543 0.000063532 -0.000892688 16 8 -0.000060326 -0.000603434 -0.000165719 17 8 0.001056194 0.000155646 -0.000532472 18 1 -0.000054850 0.000019083 0.000047556 19 1 -0.000037283 0.000024366 0.000042632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222543 RMS 0.000317468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083442 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92434 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100956 0.241928 -0.608420 2 6 0 -2.312352 1.188922 -0.064701 3 6 0 -1.069475 0.857472 0.651411 4 6 0 -0.714061 -0.580824 0.769850 5 6 0 -1.623348 -1.550870 0.136162 6 6 0 -2.745612 -1.167766 -0.503239 7 1 0 -0.535278 2.890209 1.043712 8 1 0 -4.018602 0.489203 -1.138817 9 1 0 -2.560967 2.248429 -0.137346 10 6 0 -0.298150 1.840563 1.147221 11 6 0 0.388634 -1.008448 1.411056 12 1 0 -1.348222 -2.601777 0.223278 13 1 0 -3.422440 -1.888586 -0.960478 14 1 0 0.659596 -2.050737 1.498280 15 16 0 2.133487 -0.138669 -0.749274 16 8 0 3.233926 -0.821892 -0.188483 17 8 0 1.710991 1.208198 -0.780280 18 1 0 0.633498 1.673248 1.668969 19 1 0 1.065278 -0.360263 1.948990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524354 1.472872 0.000000 6 C 1.457591 2.435982 2.871279 2.468291 1.347249 7 H 4.040499 2.698324 2.138057 3.486407 4.661623 8 H 1.088366 2.134155 3.469566 3.963327 3.394807 9 H 2.130621 1.090707 2.186652 3.498391 3.922832 10 C 3.673368 2.439345 1.344336 2.485660 3.778916 11 C 4.221251 3.781748 2.486925 1.345341 2.442877 12 H 3.442449 3.921973 3.496770 2.187499 1.089811 13 H 2.183206 3.392015 3.959225 3.469812 2.133871 14 H 4.882238 4.665917 3.487772 2.139670 2.705007 15 S 5.250152 4.690056 3.634994 3.257571 4.110002 16 O 6.437296 5.900838 4.695204 4.069780 4.922388 17 O 4.911013 4.086529 3.147021 3.388861 4.423815 18 H 4.602317 3.452277 2.145001 2.775819 4.223480 19 H 4.925493 4.226502 2.779165 2.145942 3.454359 6 7 8 9 10 6 C 0.000000 7 H 4.872966 0.000000 8 H 2.184035 4.760442 0.000000 9 H 3.440692 2.431089 2.494498 0.000000 10 C 4.214752 1.081065 4.570986 2.633782 0.000000 11 C 3.676059 4.023442 5.307404 4.658856 2.942472 12 H 2.130003 5.612121 4.305855 5.012514 4.657328 13 H 1.089378 5.932063 2.457864 4.305180 5.301900 14 H 4.047364 5.103657 5.940632 5.615170 4.022778 15 S 4.992513 4.417149 6.196303 5.301942 3.664275 16 O 5.997798 5.431841 7.431101 6.558221 4.620425 17 O 5.057991 3.346914 5.785650 4.443542 2.855135 18 H 4.920186 1.799438 5.561264 3.714594 1.080825 19 H 4.603083 3.734552 6.008492 4.930287 2.710241 11 12 13 14 15 11 C 0.000000 12 H 2.639353 0.000000 13 H 4.574178 2.492448 0.000000 14 H 1.080461 2.441436 4.768102 0.000000 15 S 2.909993 4.374364 5.828820 3.298464 0.000000 16 O 3.269406 4.932912 6.785353 3.313971 1.411469 17 O 3.385868 4.988169 5.997888 4.113141 1.411919 18 H 2.705174 4.928800 6.004272 3.727986 3.373561 19 H 1.080446 3.718528 5.562409 1.795946 2.910465 16 17 18 19 16 O 0.000000 17 O 2.605920 0.000000 18 H 4.054390 2.715895 0.000000 19 H 3.079761 3.213399 2.097621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333139 0.6140529 0.5487896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6245852004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115634646619E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131109 -0.000106337 -0.000025111 2 6 -0.000364887 -0.000058971 0.000165657 3 6 -0.000379164 0.000072755 0.000266753 4 6 -0.000221632 0.000102772 0.000216967 5 6 0.000018559 0.000039283 -0.000001562 6 6 0.000063696 -0.000066092 -0.000143373 7 1 -0.000061249 0.000004052 0.000046495 8 1 -0.000007490 -0.000016330 -0.000007936 9 1 -0.000044046 -0.000012323 0.000022152 10 6 -0.000576342 0.000129181 0.000436476 11 6 -0.000295386 0.000201131 0.000401713 12 1 0.000013795 0.000009442 -0.000005069 13 1 0.000026258 -0.000003841 -0.000024393 14 1 -0.000017184 0.000020189 0.000037194 15 16 0.001138461 0.000057565 -0.000830997 16 8 -0.000074912 -0.000560425 -0.000157175 17 8 0.000999968 0.000147690 -0.000482303 18 1 -0.000052113 0.000017761 0.000044616 19 1 -0.000035225 0.000022496 0.000039895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138461 RMS 0.000295853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537523 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.19366 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104048 0.239483 -0.609090 2 6 0 -2.320159 1.187869 -0.061054 3 6 0 -1.077698 0.859061 0.657179 4 6 0 -0.718698 -0.578543 0.774640 5 6 0 -1.622977 -1.550156 0.136077 6 6 0 -2.744257 -1.169315 -0.506318 7 1 0 -0.551136 2.892533 1.055741 8 1 0 -4.021203 0.484871 -1.141236 9 1 0 -2.572352 2.246658 -0.131627 10 6 0 -0.310693 1.843447 1.156836 11 6 0 0.382220 -1.004082 1.419939 12 1 0 -1.344691 -2.600351 0.221831 13 1 0 -3.417089 -1.891238 -0.967649 14 1 0 0.655400 -2.045729 1.507635 15 16 0 2.142409 -0.137954 -0.756266 16 8 0 3.233411 -0.831645 -0.190645 17 8 0 1.727363 1.210764 -0.788086 18 1 0 0.620470 1.677706 1.679937 19 1 0 1.056811 -0.354116 1.958241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876415 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347213 7 H 4.040754 2.698620 2.138019 3.486468 4.661771 8 H 1.088379 2.134138 3.469659 3.963327 3.394753 9 H 2.130592 1.090695 2.186694 3.498444 3.922853 10 C 3.673421 2.439466 1.344236 2.485674 3.778965 11 C 4.221075 3.781646 2.486858 1.345182 2.442808 12 H 3.442445 3.922012 3.496905 2.187504 1.089820 13 H 2.183239 3.392060 3.959414 3.469878 2.133867 14 H 4.882229 4.665929 3.487794 2.139641 2.705136 15 S 5.262074 4.706978 3.655264 3.274710 4.119311 16 O 6.440947 5.910785 4.707755 4.076151 4.920113 17 O 4.931324 4.112364 3.175036 3.409831 4.438641 18 H 4.602191 3.452288 2.144758 2.775535 4.223228 19 H 4.925068 4.226015 2.778613 2.145626 3.454281 6 7 8 9 10 6 C 0.000000 7 H 4.873235 0.000000 8 H 2.184042 4.760767 0.000000 9 H 3.440758 2.431524 2.494469 0.000000 10 C 4.214861 1.081024 4.571077 2.633973 0.000000 11 C 3.675953 4.023357 5.307233 4.658772 2.942409 12 H 2.129989 5.612211 4.305841 5.012543 4.657331 13 H 1.089358 5.932306 2.457840 4.305194 5.301981 14 H 4.047441 5.103564 5.940628 5.615171 4.022697 15 S 5.000569 4.440992 6.206950 5.320293 3.688309 16 O 5.995515 5.453969 7.434128 6.571630 4.640313 17 O 5.073417 3.379290 5.804968 4.471193 2.887331 18 H 4.920024 1.799468 5.561205 3.714779 1.080819 19 H 4.602904 3.733729 6.008068 4.929746 2.709539 11 12 13 14 15 11 C 0.000000 12 H 2.639273 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080438 2.441569 4.768235 0.000000 15 S 2.929899 4.379491 5.833241 3.313012 0.000000 16 O 3.279178 4.925189 6.779058 3.317273 1.411177 17 O 3.404457 4.998205 6.009996 4.126037 1.411494 18 H 2.704875 4.928459 6.004079 3.727584 3.398236 19 H 1.080416 3.718589 5.562316 1.796032 2.931518 16 17 18 19 16 O 0.000000 17 O 2.607019 0.000000 18 H 4.077178 2.744883 0.000000 19 H 3.095697 3.231223 2.096700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240663 0.6107669 0.5466705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2810800265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117052408630E-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 -0.000122489 -0.000100747 -0.000021185 2 6 -0.000338614 -0.000057059 0.000149678 3 6 -0.000353138 0.000067583 0.000246792 4 6 -0.000205556 0.000095656 0.000200743 5 6 0.000018950 0.000037269 0.000000136 6 6 0.000058535 -0.000061973 -0.000127655 7 1 -0.000056984 0.000003548 0.000042284 8 1 -0.000006982 -0.000015441 -0.000007039 9 1 -0.000040749 -0.000011841 0.000019804 10 6 -0.000538794 0.000118321 0.000403001 11 6 -0.000273005 0.000188305 0.000369135 12 1 0.000013063 0.000009222 -0.000004544 13 1 0.000024400 -0.000003408 -0.000021648 14 1 -0.000015533 0.000019065 0.000033784 15 16 0.001062356 0.000053906 -0.000776398 16 8 -0.000088491 -0.000519616 -0.000149774 17 8 0.000945771 0.000140078 -0.000436171 18 1 -0.000049371 0.000016452 0.000041635 19 1 -0.000033371 0.000020680 0.000037421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062356 RMS 0.000276032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069887 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.46297 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107145 0.236998 -0.609726 2 6 0 -2.327925 1.186777 -0.057511 3 6 0 -1.085925 0.860619 0.662894 4 6 0 -0.723325 -0.576262 0.779409 5 6 0 -1.622580 -1.549439 0.136036 6 6 0 -2.742923 -1.170877 -0.509266 7 1 0 -0.566940 2.894809 1.067492 8 1 0 -4.023818 0.480486 -1.143597 9 1 0 -2.583653 2.244834 -0.126131 10 6 0 -0.323243 1.846302 1.166356 11 6 0 0.375851 -0.999711 1.428736 12 1 0 -1.341117 -2.598905 0.220444 13 1 0 -3.411790 -1.893904 -0.974571 14 1 0 0.651310 -2.040706 1.516793 15 16 0 2.151316 -0.137214 -0.763311 16 8 0 3.232648 -0.841421 -0.192820 17 8 0 1.743949 1.213419 -0.795656 18 1 0 0.607316 1.682162 1.691025 19 1 0 1.048254 -0.348012 1.967629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472976 0.000000 6 C 1.457691 2.436153 2.871685 2.468405 1.347179 7 H 4.040997 2.698902 2.137984 3.486515 4.661902 8 H 1.088391 2.134123 3.469745 3.963322 3.394702 9 H 2.130566 1.090683 2.186733 3.498486 3.922869 10 C 3.673478 2.439585 1.344146 2.485682 3.779007 11 C 4.220904 3.781543 2.486791 1.345036 2.442744 12 H 3.442439 3.922046 3.497026 2.187508 1.089828 13 H 2.183269 3.392103 3.959588 3.469937 2.133864 14 H 4.882213 4.665933 3.487810 2.139616 2.705256 15 S 5.273996 4.723845 3.675522 3.291856 4.128619 16 O 6.444359 5.920462 4.720090 4.082311 4.917588 17 O 4.951876 4.138324 3.203127 3.430923 4.453645 18 H 4.602083 3.452307 2.144540 2.775272 4.222993 19 H 4.924665 4.225559 2.778100 2.145334 3.454202 6 7 8 9 10 6 C 0.000000 7 H 4.873487 0.000000 8 H 2.184049 4.761079 0.000000 9 H 3.440820 2.431940 2.494441 0.000000 10 C 4.214965 1.080986 4.571170 2.634161 0.000000 11 C 3.675853 4.023263 5.307067 4.658685 2.942340 12 H 2.129977 5.612284 4.305827 5.012566 4.657326 13 H 1.089339 5.932535 2.457819 4.305208 5.302060 14 H 4.047510 5.103462 5.940615 5.615162 4.022611 15 S 5.008650 4.464742 6.217592 5.338547 3.712330 16 O 5.993006 5.475826 7.436915 6.584738 4.659997 17 O 5.089097 3.411540 5.824550 4.498913 2.919472 18 H 4.919879 1.799496 5.561161 3.714962 1.080814 19 H 4.602731 3.732960 6.007665 4.929242 2.708884 11 12 13 14 15 11 C 0.000000 12 H 2.639198 0.000000 13 H 4.574023 2.492544 0.000000 14 H 1.080418 2.441694 4.768357 0.000000 15 S 2.949788 4.384608 5.837700 3.327488 0.000000 16 O 3.288737 4.917200 6.772548 3.320296 1.410902 17 O 3.423092 5.008384 6.022384 4.138915 1.411100 18 H 2.704591 4.928137 6.003904 3.727203 3.423132 19 H 1.080390 3.718637 5.562222 1.796116 2.952832 16 17 18 19 16 O 0.000000 17 O 2.608065 0.000000 18 H 4.099964 2.774029 0.000000 19 H 3.111683 3.249277 2.095839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149538 0.6075134 0.5445536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9413809672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118373926539E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113645 -0.000095207 -0.000018500 2 6 -0.000313757 -0.000055220 0.000135058 3 6 -0.000328672 0.000062372 0.000228463 4 6 -0.000191242 0.000088414 0.000186936 5 6 0.000018479 0.000035066 0.000002449 6 6 0.000054012 -0.000058150 -0.000113870 7 1 -0.000052896 0.000003082 0.000038386 8 1 -0.000006383 -0.000014557 -0.000006352 9 1 -0.000037643 -0.000011360 0.000017681 10 6 -0.000502641 0.000107925 0.000371397 11 6 -0.000253843 0.000175466 0.000341515 12 1 0.000012256 0.000008937 -0.000003937 13 1 0.000022728 -0.000002989 -0.000019242 14 1 -0.000014230 0.000017926 0.000030974 15 16 0.000993392 0.000052150 -0.000727940 16 8 -0.000101136 -0.000480854 -0.000143530 17 8 0.000893556 0.000132909 -0.000393345 18 1 -0.000046614 0.000015171 0.000038631 19 1 -0.000031720 0.000018921 0.000035225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993392 RMS 0.000257801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693464 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 6.73229 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110228 0.234477 -0.610347 2 6 0 -2.335633 1.185646 -0.054075 3 6 0 -1.094144 0.862136 0.668558 4 6 0 -0.727956 -0.573998 0.784183 5 6 0 -1.622174 -1.548728 0.136058 6 6 0 -2.741604 -1.172452 -0.512094 7 1 0 -0.582647 2.897031 1.078938 8 1 0 -4.026416 0.476059 -1.145939 9 1 0 -2.594851 2.242958 -0.120857 10 6 0 -0.335765 1.849115 1.175756 11 6 0 0.369489 -0.995360 1.437505 12 1 0 -1.337533 -2.597450 0.219155 13 1 0 -3.406535 -1.896580 -0.981271 14 1 0 0.647269 -2.035696 1.525844 15 16 0 2.160220 -0.136427 -0.770432 16 8 0 3.231622 -0.851208 -0.195017 17 8 0 1.760725 1.216169 -0.802972 18 1 0 0.594089 1.686593 1.702165 19 1 0 1.039582 -0.341973 1.977189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468633 1.472464 0.000000 4 C 2.876381 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524804 1.473020 0.000000 6 C 1.457734 2.436231 2.871866 2.468453 1.347149 7 H 4.041230 2.699169 2.137951 3.486551 4.662017 8 H 1.088403 2.134110 3.469823 3.963310 3.394651 9 H 2.130542 1.090671 2.186770 3.498519 3.922880 10 C 3.673536 2.439702 1.344067 2.485683 3.779042 11 C 4.220738 3.781440 2.486724 1.344902 2.442684 12 H 3.442431 3.922075 3.497132 2.187509 1.089836 13 H 2.183297 3.392144 3.959747 3.469990 2.133862 14 H 4.882190 4.665929 3.487820 2.139594 2.705367 15 S 5.285908 4.740648 3.695769 3.309057 4.137973 16 O 6.447502 5.929837 4.732184 4.088268 4.914822 17 O 4.972626 4.164364 3.231256 3.452143 4.468829 18 H 4.601990 3.452332 2.144342 2.775025 4.222773 19 H 4.924283 4.225131 2.777622 2.145062 3.454123 6 7 8 9 10 6 C 0.000000 7 H 4.873722 0.000000 8 H 2.184053 4.761378 0.000000 9 H 3.440877 2.432340 2.494415 0.000000 10 C 4.215065 1.080949 4.571264 2.634347 0.000000 11 C 3.675759 4.023163 5.306905 4.658595 2.942267 12 H 2.129967 5.612343 4.305813 5.012584 4.657313 13 H 1.089321 5.932748 2.457801 4.305220 5.302134 14 H 4.047572 5.103353 5.940594 5.615144 4.022521 15 S 5.016769 4.488358 6.228210 5.356689 3.736304 16 O 5.990256 5.497354 7.439422 6.597511 4.679424 17 O 5.105006 3.443584 5.844346 4.526656 2.951483 18 H 4.919749 1.799522 5.561129 3.715143 1.080809 19 H 4.602565 3.732242 6.007282 4.928769 2.708273 11 12 13 14 15 11 C 0.000000 12 H 2.639127 0.000000 13 H 4.573951 2.492591 0.000000 14 H 1.080400 2.441811 4.768469 0.000000 15 S 2.969759 4.389782 5.842204 3.342025 0.000000 16 O 3.298138 4.908979 6.765805 3.323139 1.410644 17 O 3.441822 5.018728 6.035028 4.151842 1.410734 18 H 2.704322 4.927829 6.003744 3.726841 3.448174 19 H 1.080369 3.718674 5.562126 1.796196 2.974475 16 17 18 19 16 O 0.000000 17 O 2.609060 0.000000 18 H 4.122658 2.803221 0.000000 19 H 3.127752 3.267590 2.095037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059556 0.6042925 0.5424413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6054310638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119606261620E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104759 -0.000089755 -0.000016761 2 6 -0.000290310 -0.000053472 0.000121713 3 6 -0.000305667 0.000057118 0.000211505 4 6 -0.000178494 0.000081088 0.000175199 5 6 0.000017326 0.000032699 0.000005192 6 6 0.000050037 -0.000054619 -0.000101781 7 1 -0.000048968 0.000002667 0.000034743 8 1 -0.000005730 -0.000013685 -0.000005822 9 1 -0.000034719 -0.000010885 0.000015770 10 6 -0.000467710 0.000098060 0.000341291 11 6 -0.000237610 0.000162683 0.000318266 12 1 0.000011400 0.000008595 -0.000003277 13 1 0.000021226 -0.000002583 -0.000017128 14 1 -0.000013238 0.000016770 0.000028689 15 16 0.000930914 0.000051964 -0.000684749 16 8 -0.000112939 -0.000444042 -0.000138448 17 8 0.000843335 0.000126242 -0.000353315 18 1 -0.000043834 0.000013936 0.000035624 19 1 -0.000030260 0.000017219 0.000033288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930914 RMS 0.000241006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416407 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 7.00161 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.113281 0.231925 -0.610970 2 6 0 -2.343270 1.184473 -0.050746 3 6 0 -1.102344 0.863603 0.674170 4 6 0 -0.732604 -0.571765 0.788990 5 6 0 -1.621777 -1.548032 0.136164 6 6 0 -2.740299 -1.174041 -0.514814 7 1 0 -0.598207 2.899188 1.090041 8 1 0 -4.028970 0.471601 -1.148291 9 1 0 -2.605924 2.241032 -0.115801 10 6 0 -0.348222 1.851874 1.185000 11 6 0 0.363095 -0.991053 1.446311 12 1 0 -1.333973 -2.595998 0.217996 13 1 0 -3.401318 -1.899261 -0.987772 14 1 0 0.643212 -2.030725 1.534879 15 16 0 2.169132 -0.135573 -0.777653 16 8 0 3.230319 -0.860998 -0.197248 17 8 0 1.777669 1.219019 -0.810008 18 1 0 0.580847 1.690979 1.713281 19 1 0 1.030768 -0.336024 1.986967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472534 0.000000 4 C 2.876357 2.526613 1.486665 0.000000 5 C 2.439476 2.832326 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872033 2.468497 1.347121 7 H 4.041450 2.699423 2.137921 3.486576 4.662117 8 H 1.088414 2.134098 3.469894 3.963294 3.394602 9 H 2.130520 1.090659 2.186805 3.498543 3.922887 10 C 3.673594 2.439817 1.343997 2.485679 3.779068 11 C 4.220577 3.781336 2.486657 1.344779 2.442627 12 H 3.442423 3.922100 3.497226 2.187509 1.089845 13 H 2.183324 3.392183 3.959893 3.470038 2.133861 14 H 4.882161 4.665917 3.487825 2.139576 2.705470 15 S 5.297804 4.757383 3.716006 3.326366 4.147420 16 O 6.450342 5.938881 4.744006 4.094031 4.911824 17 O 4.993532 4.190443 3.259384 3.473496 4.484199 18 H 4.601909 3.452362 2.144163 2.774794 4.222563 19 H 4.923920 4.224727 2.777177 2.144809 3.454045 6 7 8 9 10 6 C 0.000000 7 H 4.873942 0.000000 8 H 2.184057 4.761663 0.000000 9 H 3.440929 2.432725 2.494390 0.000000 10 C 4.215159 1.080914 4.571357 2.634529 0.000000 11 C 3.675670 4.023059 5.306745 4.658502 2.942192 12 H 2.129959 5.612386 4.305800 5.012599 4.657292 13 H 1.089302 5.932946 2.457784 4.305231 5.302202 14 H 4.047628 5.103239 5.940566 5.615117 4.022429 15 S 5.024939 4.511787 6.238790 5.374706 3.760190 16 O 5.987247 5.518489 7.441612 6.609914 4.698536 17 O 5.121125 3.475333 5.864310 4.554374 2.983283 18 H 4.919630 1.799547 5.561105 3.715321 1.080805 19 H 4.602405 3.731573 6.006917 4.928325 2.707705 11 12 13 14 15 11 C 0.000000 12 H 2.639061 0.000000 13 H 4.573883 2.492636 0.000000 14 H 1.080383 2.441920 4.768571 0.000000 15 S 2.989922 4.395082 5.846765 3.356760 0.000000 16 O 3.307443 4.900552 6.758812 3.325906 1.410401 17 O 3.460696 5.029260 6.047907 4.164892 1.410393 18 H 2.704068 4.927533 6.003595 3.726499 3.473283 19 H 1.080352 3.718701 5.562029 1.796272 2.996527 16 17 18 19 16 O 0.000000 17 O 2.610007 0.000000 18 H 4.145167 2.832334 0.000000 19 H 3.143949 3.286196 2.094296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970523 0.6011041 0.5403355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2731630738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120755870196E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096016 -0.000084446 -0.000015675 2 6 -0.000268245 -0.000051827 0.000109534 3 6 -0.000284034 0.000051844 0.000195685 4 6 -0.000167125 0.000073703 0.000165241 5 6 0.000015655 0.000030208 0.000008182 6 6 0.000046520 -0.000051374 -0.000091151 7 1 -0.000045184 0.000002314 0.000031309 8 1 -0.000005049 -0.000012831 -0.000005407 9 1 -0.000031978 -0.000010421 0.000014049 10 6 -0.000433924 0.000088787 0.000312465 11 6 -0.000224041 0.000150037 0.000298852 12 1 0.000010521 0.000008206 -0.000002600 13 1 0.000019876 -0.000002190 -0.000015268 14 1 -0.000012518 0.000015600 0.000026861 15 16 0.000874365 0.000053031 -0.000646069 16 8 -0.000123985 -0.000409096 -0.000134513 17 8 0.000795199 0.000120122 -0.000315746 18 1 -0.000041042 0.000012757 0.000032647 19 1 -0.000028994 0.000015577 0.000031605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874365 RMS 0.000225531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251208 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27092 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116287 0.229346 -0.611610 2 6 0 -2.350821 1.183258 -0.047525 3 6 0 -1.110510 0.865010 0.679725 4 6 0 -0.737286 -0.569581 0.793858 5 6 0 -1.621404 -1.547362 0.136370 6 6 0 -2.739005 -1.175645 -0.517433 7 1 0 -0.613564 2.901274 1.100752 8 1 0 -4.031458 0.467122 -1.150675 9 1 0 -2.616854 2.239058 -0.110960 10 6 0 -0.360573 1.854567 1.194050 11 6 0 0.356623 -0.986818 1.455218 12 1 0 -1.330466 -2.594564 0.216995 13 1 0 -3.396134 -1.901944 -0.994100 14 1 0 0.639073 -2.025826 1.543992 15 16 0 2.178064 -0.134631 -0.784997 16 8 0 3.228727 -0.870780 -0.199528 17 8 0 1.794762 1.221977 -0.816735 18 1 0 0.567652 1.695301 1.724295 19 1 0 1.021777 -0.330194 1.997015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472598 0.000000 4 C 2.876330 2.526631 1.486733 0.000000 5 C 2.439434 2.832340 2.525032 1.473095 0.000000 6 C 1.457810 2.436375 2.872187 2.468537 1.347095 7 H 4.041659 2.699663 2.137893 3.486592 4.662202 8 H 1.088424 2.134088 3.469959 3.963273 3.394553 9 H 2.130499 1.090647 2.186838 3.498560 3.922890 10 C 3.673651 2.439928 1.343934 2.485671 3.779087 11 C 4.220419 3.781233 2.486591 1.344664 2.442573 12 H 3.442414 3.922121 3.497307 2.187508 1.089852 13 H 2.183348 3.392219 3.960026 3.470081 2.133860 14 H 4.882125 4.665899 3.487826 2.139559 2.705565 15 S 5.309680 4.774044 3.736230 3.343835 4.157004 16 O 6.452851 5.947565 4.755526 4.099608 4.908600 17 O 5.014558 4.216520 3.287464 3.494990 4.499759 18 H 4.601835 3.452394 2.144000 2.774575 4.222361 19 H 4.923574 4.224346 2.776763 2.144573 3.453969 6 7 8 9 10 6 C 0.000000 7 H 4.874145 0.000000 8 H 2.184059 4.761934 0.000000 9 H 3.440978 2.433094 2.494367 0.000000 10 C 4.215245 1.080880 4.571447 2.634708 0.000000 11 C 3.675585 4.022955 5.306588 4.658407 2.942117 12 H 2.129953 5.612416 4.305787 5.012609 4.657263 13 H 1.089284 5.933127 2.457768 4.305242 5.302264 14 H 4.047677 5.103123 5.940529 5.615083 4.022338 15 S 5.033177 4.534970 6.249320 5.392584 3.783942 16 O 5.983964 5.539162 7.443450 6.621914 4.717272 17 O 5.137432 3.506683 5.884400 4.582022 3.014780 18 H 4.919518 1.799568 5.561087 3.715496 1.080800 19 H 4.602251 3.730953 6.006567 4.927905 2.707181 11 12 13 14 15 11 C 0.000000 12 H 2.638999 0.000000 13 H 4.573817 2.492681 0.000000 14 H 1.080368 2.442022 4.768664 0.000000 15 S 3.010388 4.400573 5.851394 3.371840 0.000000 16 O 3.316719 4.891948 6.751550 3.328708 1.410171 17 O 3.479768 5.040003 6.061001 4.178142 1.410075 18 H 2.703831 4.927246 6.003453 3.726177 3.498375 19 H 1.080337 3.718722 5.561933 1.796346 3.019078 16 17 18 19 16 O 0.000000 17 O 2.610906 0.000000 18 H 4.167396 2.861236 0.000000 19 H 3.160326 3.305136 2.093618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882261 0.5979485 0.5382381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9445112677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121828802502E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-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 -0.000087563 -0.000079341 -0.000015036 2 6 -0.000247548 -0.000050279 0.000098439 3 6 -0.000263718 0.000046582 0.000180857 4 6 -0.000156961 0.000066305 0.000156812 5 6 0.000013621 0.000027621 0.000011264 6 6 0.000043374 -0.000048412 -0.000081781 7 1 -0.000041543 0.000002029 0.000028060 8 1 -0.000004372 -0.000012004 -0.000005068 9 1 -0.000029412 -0.000009966 0.000012502 10 6 -0.000401270 0.000080143 0.000284794 11 6 -0.000212895 0.000137618 0.000282776 12 1 0.000009639 0.000007778 -0.000001929 13 1 0.000018662 -0.000001813 -0.000013627 14 1 -0.000012041 0.000014417 0.000025427 15 16 0.000823263 0.000055091 -0.000611218 16 8 -0.000134349 -0.000375973 -0.000131692 17 8 0.000749282 0.000114566 -0.000280468 18 1 -0.000038252 0.000011644 0.000029731 19 1 -0.000027917 0.000013994 0.000030156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823263 RMS 0.000211292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207173 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.54023 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119235 0.226742 -0.612275 2 6 0 -2.358272 1.181999 -0.044414 3 6 0 -1.118626 0.866348 0.685216 4 6 0 -0.742015 -0.567462 0.798810 5 6 0 -1.621070 -1.546728 0.136690 6 6 0 -2.737721 -1.177264 -0.519960 7 1 0 -0.628655 2.903282 1.111016 8 1 0 -4.033862 0.462633 -1.153108 9 1 0 -2.627620 2.237035 -0.106331 10 6 0 -0.372773 1.857184 1.202859 11 6 0 0.350030 -0.982682 1.464292 12 1 0 -1.327041 -2.593162 0.216174 13 1 0 -3.390980 -1.904623 -1.000275 14 1 0 0.634782 -2.021028 1.553279 15 16 0 2.187028 -0.133577 -0.792482 16 8 0 3.226829 -0.880546 -0.201874 17 8 0 1.811981 1.225052 -0.823123 18 1 0 0.554567 1.699544 1.735126 19 1 0 1.012568 -0.324511 2.007390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472658 0.000000 4 C 2.876299 2.526643 1.486791 0.000000 5 C 2.439393 2.832351 2.525127 1.473127 0.000000 6 C 1.457843 2.436441 2.872328 2.468574 1.347071 7 H 4.041854 2.699891 2.137867 3.486601 4.662273 8 H 1.088433 2.134078 3.470018 3.963248 3.394506 9 H 2.130480 1.090635 2.186869 3.498570 3.922890 10 C 3.673705 2.440035 1.343877 2.485659 3.779097 11 C 4.220265 3.781129 2.486527 1.344558 2.442521 12 H 3.442404 3.922140 3.497377 2.187506 1.089860 13 H 2.183370 3.392254 3.960146 3.470119 2.133860 14 H 4.882083 4.665874 3.487823 2.139544 2.705652 15 S 5.321535 4.790626 3.756433 3.361511 4.166770 16 O 6.455001 5.955858 4.766712 4.105010 4.905156 17 O 5.035670 4.242553 3.315450 3.516627 4.515512 18 H 4.601767 3.452427 2.143852 2.774369 4.222165 19 H 4.923243 4.223984 2.776378 2.144353 3.453894 6 7 8 9 10 6 C 0.000000 7 H 4.874330 0.000000 8 H 2.184060 4.762190 0.000000 9 H 3.441024 2.433450 2.494346 0.000000 10 C 4.215324 1.080848 4.571534 2.634882 0.000000 11 C 3.675503 4.022853 5.306432 4.658308 2.942045 12 H 2.129948 5.612431 4.305775 5.012616 4.657226 13 H 1.089267 5.933290 2.457754 4.305251 5.302317 14 H 4.047719 5.103009 5.940483 5.615040 4.022249 15 S 5.041498 4.557839 6.259792 5.410309 3.807505 16 O 5.980391 5.559298 7.444905 6.633477 4.735564 17 O 5.153913 3.537521 5.904579 4.609551 3.045873 18 H 4.919410 1.799587 5.561072 3.715666 1.080795 19 H 4.602103 3.730382 6.006230 4.927505 2.706701 11 12 13 14 15 11 C 0.000000 12 H 2.638941 0.000000 13 H 4.573753 2.492725 0.000000 14 H 1.080354 2.442117 4.768747 0.000000 15 S 3.031266 4.406317 5.856104 3.387409 0.000000 16 O 3.326036 4.883191 6.744003 3.331662 1.409953 17 O 3.499094 5.050976 6.074295 4.191673 1.409778 18 H 2.703613 4.926965 6.003314 3.725877 3.523360 19 H 1.080325 3.718736 5.561838 1.796416 3.042218 16 17 18 19 16 O 0.000000 17 O 2.611760 0.000000 18 H 4.189250 2.889787 0.000000 19 H 3.176943 3.324456 2.093010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794609 0.5948261 0.5361508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6194253959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122830851262E-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=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079525 -0.000074477 -0.000014666 2 6 -0.000228203 -0.000048830 0.000088345 3 6 -0.000244662 0.000041368 0.000166896 4 6 -0.000147837 0.000058943 0.000149705 5 6 0.000011335 0.000024971 0.000014306 6 6 0.000040539 -0.000045742 -0.000073486 7 1 -0.000038049 0.000001814 0.000024984 8 1 -0.000003722 -0.000011210 -0.000004777 9 1 -0.000027020 -0.000009524 0.000011119 10 6 -0.000369798 0.000072156 0.000258259 11 6 -0.000203948 0.000125514 0.000269573 12 1 0.000008775 0.000007324 -0.000001284 13 1 0.000017567 -0.000001454 -0.000012176 14 1 -0.000011774 0.000013232 0.000024337 15 16 0.000777168 0.000057911 -0.000579604 16 8 -0.000144092 -0.000344637 -0.000129937 17 8 0.000705752 0.000109560 -0.000247418 18 1 -0.000035486 0.000010606 0.000026910 19 1 -0.000027020 0.000012475 0.000028914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777168 RMS 0.000198229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012296973 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.80954 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122113 0.224116 -0.612972 2 6 0 -2.365609 1.180693 -0.041415 3 6 0 -1.126673 0.867606 0.690633 4 6 0 -0.746805 -0.565425 0.803870 5 6 0 -1.620791 -1.546142 0.137136 6 6 0 -2.736447 -1.178900 -0.522401 7 1 0 -0.643415 2.905207 1.120769 8 1 0 -4.036169 0.458141 -1.155596 9 1 0 -2.638204 2.234965 -0.101911 10 6 0 -0.384771 1.859713 1.211378 11 6 0 0.343268 -0.978674 1.473596 12 1 0 -1.323723 -2.591806 0.215553 13 1 0 -3.385854 -1.907296 -1.006314 14 1 0 0.630266 -2.016367 1.562833 15 16 0 2.196033 -0.132391 -0.800125 16 8 0 3.224613 -0.890285 -0.204303 17 8 0 1.829307 1.228255 -0.829141 18 1 0 0.541659 1.703689 1.745690 19 1 0 1.003101 -0.319006 2.018151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457873 2.436503 2.872457 2.468607 1.347050 7 H 4.042036 2.700106 2.137843 3.486603 4.662328 8 H 1.088442 2.134070 3.470071 3.963220 3.394460 9 H 2.130462 1.090622 2.186898 3.498573 3.922886 10 C 3.673755 2.440138 1.343827 2.485644 3.779099 11 C 4.220112 3.781024 2.486465 1.344458 2.442473 12 H 3.442394 3.922156 3.497436 2.187503 1.089868 13 H 2.183390 3.392286 3.960254 3.470153 2.133860 14 H 4.882033 4.665841 3.487817 2.139529 2.705732 15 S 5.333367 4.807121 3.776603 3.379440 4.176756 16 O 6.456766 5.963729 4.777529 4.110244 4.901496 17 O 5.056836 4.268500 3.343292 3.538413 4.531462 18 H 4.601702 3.452460 2.143715 2.774175 4.221971 19 H 4.922924 4.223637 2.776020 2.144148 3.453822 6 7 8 9 10 6 C 0.000000 7 H 4.874497 0.000000 8 H 2.184060 4.762431 0.000000 9 H 3.441066 2.433794 2.494326 0.000000 10 C 4.215393 1.080816 4.571616 2.635052 0.000000 11 C 3.675424 4.022756 5.306276 4.658205 2.941980 12 H 2.129945 5.612431 4.305762 5.012620 4.657179 13 H 1.089249 5.933434 2.457741 4.305259 5.302359 14 H 4.047754 5.102899 5.940427 5.614988 4.022166 15 S 5.049918 4.580317 6.270202 5.427865 3.830819 16 O 5.976514 5.578819 7.445950 6.644568 4.753346 17 O 5.170551 3.567726 5.924817 4.636915 3.076458 18 H 4.919302 1.799603 5.561058 3.715832 1.080790 19 H 4.601960 3.729861 6.005903 4.927122 2.706269 11 12 13 14 15 11 C 0.000000 12 H 2.638887 0.000000 13 H 4.573691 2.492769 0.000000 14 H 1.080341 2.442206 4.768819 0.000000 15 S 3.052661 4.412369 5.860910 3.403610 0.000000 16 O 3.335462 4.874301 6.736157 3.334886 1.409746 17 O 3.518728 5.062198 6.087773 4.205569 1.409499 18 H 2.703418 4.926687 6.003175 3.725601 3.548143 19 H 1.080315 3.718748 5.561742 1.796483 3.066038 16 17 18 19 16 O 0.000000 17 O 2.612569 0.000000 18 H 4.210632 2.917847 0.000000 19 H 3.193865 3.344204 2.092477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707439 0.5917377 0.5340754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978862978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123767644652E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071996 -0.000069909 -0.000014442 2 6 -0.000210193 -0.000047470 0.000079191 3 6 -0.000226849 0.000036228 0.000153754 4 6 -0.000139624 0.000051672 0.000143720 5 6 0.000008922 0.000022299 0.000017245 6 6 0.000037958 -0.000043344 -0.000066131 7 1 -0.000034708 0.000001663 0.000022075 8 1 -0.000003111 -0.000010458 -0.000004522 9 1 -0.000024799 -0.000009091 0.000009880 10 6 -0.000339582 0.000064841 0.000232898 11 6 -0.000196956 0.000113829 0.000258808 12 1 0.000007940 0.000006852 -0.000000676 13 1 0.000016581 -0.000001117 -0.000010896 14 1 -0.000011684 0.000012052 0.000023524 15 16 0.000735649 0.000061298 -0.000550694 16 8 -0.000153257 -0.000315070 -0.000129176 17 8 0.000664772 0.000105059 -0.000216614 18 1 -0.000032764 0.000009645 0.000024204 19 1 -0.000026300 0.000011021 0.000027854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735649 RMS 0.000186289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522262 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 8.07885 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124914 0.221470 -0.613706 2 6 0 -2.372817 1.179339 -0.038529 3 6 0 -1.134633 0.868775 0.695964 4 6 0 -0.751669 -0.563489 0.809055 5 6 0 -1.620578 -1.545614 0.137717 6 6 0 -2.735184 -1.180556 -0.524759 7 1 0 -0.657772 2.907045 1.129945 8 1 0 -4.038369 0.453656 -1.158144 9 1 0 -2.648583 2.232848 -0.097698 10 6 0 -0.396518 1.862146 1.219555 11 6 0 0.336294 -0.974823 1.483191 12 1 0 -1.320534 -2.590509 0.215142 13 1 0 -3.380756 -1.909960 -1.012233 14 1 0 0.625458 -2.011875 1.572742 15 16 0 2.205086 -0.131051 -0.807935 16 8 0 3.222065 -0.899987 -0.206835 17 8 0 1.846718 1.231596 -0.834760 18 1 0 0.528995 1.707723 1.755907 19 1 0 0.993332 -0.313712 2.029355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876230 2.526651 1.486886 0.000000 5 C 2.439313 2.832366 2.525283 1.473183 0.000000 6 C 1.457901 2.436562 2.872574 2.468637 1.347030 7 H 4.042204 2.700310 2.137821 3.486601 4.662368 8 H 1.088450 2.134062 3.470118 3.963187 3.394414 9 H 2.130445 1.090610 2.186925 3.498569 3.922880 10 C 3.673799 2.440236 1.343781 2.485628 3.779090 11 C 4.219959 3.780916 2.486405 1.344366 2.442428 12 H 3.442384 3.922169 3.497484 2.187499 1.089875 13 H 2.183409 3.392317 3.960350 3.470184 2.133860 14 H 4.881974 4.665800 3.487808 2.139513 2.705804 15 S 5.345175 4.823515 3.796721 3.397655 4.186998 16 O 6.458122 5.971149 4.787941 4.115316 4.897626 17 O 5.078025 4.294320 3.370936 3.560348 4.547610 18 H 4.601637 3.452492 2.143589 2.773992 4.221778 19 H 4.922615 4.223304 2.775688 2.143956 3.453752 6 7 8 9 10 6 C 0.000000 7 H 4.874645 0.000000 8 H 2.184059 4.762657 0.000000 9 H 3.441106 2.434127 2.494309 0.000000 10 C 4.215451 1.080785 4.571692 2.635217 0.000000 11 C 3.675347 4.022667 5.306118 4.658096 2.941923 12 H 2.129944 5.612416 4.305751 5.012620 4.657122 13 H 1.089231 5.933557 2.457728 4.305266 5.302390 14 H 4.047780 5.102795 5.940359 5.614925 4.022091 15 S 5.058450 4.602322 6.280546 5.445233 3.853816 16 O 5.972321 5.597643 7.446559 6.655154 4.770546 17 O 5.187331 3.597175 5.945084 4.664065 3.106431 18 H 4.919193 1.799616 5.561043 3.715994 1.080785 19 H 4.601821 3.729390 6.005582 4.926750 2.705885 11 12 13 14 15 11 C 0.000000 12 H 2.638839 0.000000 13 H 4.573630 2.492812 0.000000 14 H 1.080329 2.442289 4.768882 0.000000 15 S 3.074669 4.418780 5.865824 3.420577 0.000000 16 O 3.345065 4.865299 6.727998 3.338496 1.409550 17 O 3.538723 5.073684 6.101423 4.219911 1.409239 18 H 2.703250 4.926410 6.003032 3.725354 3.572626 19 H 1.080306 3.718757 5.561647 1.796548 3.090619 16 17 18 19 16 O 0.000000 17 O 2.613334 0.000000 18 H 4.231446 2.945275 0.000000 19 H 3.211155 3.364431 2.092028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620652 0.5886844 0.5320138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9799195832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124644680754E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-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 -0.000065033 -0.000065661 -0.000014288 2 6 -0.000193501 -0.000046195 0.000070924 3 6 -0.000210238 0.000031220 0.000141390 4 6 -0.000132157 0.000044555 0.000138709 5 6 0.000006463 0.000019637 0.000019995 6 6 0.000035602 -0.000041227 -0.000059585 7 1 -0.000031531 0.000001571 0.000019334 8 1 -0.000002554 -0.000009750 -0.000004287 9 1 -0.000022746 -0.000008670 0.000008776 10 6 -0.000310733 0.000058184 0.000208774 11 6 -0.000191688 0.000102664 0.000250037 12 1 0.000007145 0.000006372 -0.000000117 13 1 0.000015688 -0.000000807 -0.000009755 14 1 -0.000011745 0.000010892 0.000022942 15 16 0.000698272 0.000065072 -0.000524018 16 8 -0.000161876 -0.000287249 -0.000129312 17 8 0.000626481 0.000100991 -0.000188101 18 1 -0.000030109 0.000008762 0.000021640 19 1 -0.000025741 0.000009639 0.000026942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698272 RMS 0.000175424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889128 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.34815 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127629 0.218808 -0.614475 2 6 0 -2.379880 1.177936 -0.035758 3 6 0 -1.142485 0.869846 0.701193 4 6 0 -0.756617 -0.561669 0.814383 5 6 0 -1.620444 -1.545155 0.138441 6 6 0 -2.733935 -1.182232 -0.527039 7 1 0 -0.671658 2.908791 1.138480 8 1 0 -4.040455 0.449186 -1.160748 9 1 0 -2.658738 2.230687 -0.093691 10 6 0 -0.407962 1.864473 1.227339 11 6 0 0.329068 -0.971157 1.493127 12 1 0 -1.317494 -2.589287 0.214953 13 1 0 -3.375689 -1.912612 -1.018042 14 1 0 0.620291 -2.007585 1.583083 15 16 0 2.214191 -0.129538 -0.815916 16 8 0 3.219173 -0.909639 -0.209488 17 8 0 1.864194 1.235084 -0.839956 18 1 0 0.516642 1.711631 1.765699 19 1 0 0.983224 -0.308657 2.041052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876191 2.526648 1.486923 0.000000 5 C 2.439274 2.832369 2.525345 1.473207 0.000000 6 C 1.457927 2.436618 2.872680 2.468663 1.347012 7 H 4.042357 2.700503 2.137801 3.486595 4.662393 8 H 1.088458 2.134054 3.470160 3.963150 3.394370 9 H 2.130430 1.090597 2.186950 3.498558 3.922872 10 C 3.673838 2.440330 1.343740 2.485610 3.779071 11 C 4.219805 3.780806 2.486347 1.344279 2.442385 12 H 3.442373 3.922179 3.497522 2.187495 1.089882 13 H 2.183426 3.392345 3.960434 3.470211 2.133861 14 H 4.881904 4.665750 3.487796 2.139498 2.705869 15 S 5.356954 4.839795 3.816760 3.416184 4.197522 16 O 6.459048 5.978089 4.797913 4.120231 4.893550 17 O 5.099211 4.319973 3.398332 3.582431 4.563956 18 H 4.601571 3.452523 2.143473 2.773821 4.221583 19 H 4.922312 4.222981 2.775379 2.143777 3.453685 6 7 8 9 10 6 C 0.000000 7 H 4.874773 0.000000 8 H 2.184058 4.762866 0.000000 9 H 3.441142 2.434452 2.494293 0.000000 10 C 4.215496 1.080755 4.571762 2.635380 0.000000 11 C 3.675271 4.022589 5.305955 4.657980 2.941879 12 H 2.129944 5.612385 4.305739 5.012618 4.657054 13 H 1.089213 5.933657 2.457716 4.305272 5.302406 14 H 4.047797 5.102701 5.940277 5.614851 4.022026 15 S 5.067106 4.623767 6.290820 5.462389 3.876423 16 O 5.967801 5.615691 7.446711 6.665200 4.787095 17 O 5.204242 3.625748 5.965352 4.690954 3.135687 18 H 4.919080 1.799626 5.561024 3.716152 1.080779 19 H 4.601684 3.728973 6.005264 4.926386 2.705553 11 12 13 14 15 11 C 0.000000 12 H 2.638796 0.000000 13 H 4.573569 2.492856 0.000000 14 H 1.080318 2.442370 4.768933 0.000000 15 S 3.097368 4.425591 5.870857 3.438426 0.000000 16 O 3.354905 4.856204 6.719518 3.342601 1.409363 17 O 3.559128 5.085449 6.115233 4.234775 1.408996 18 H 2.703115 4.926131 6.002881 3.725139 3.596708 19 H 1.080300 3.718765 5.561551 1.796612 3.116028 16 17 18 19 16 O 0.000000 17 O 2.614057 0.000000 18 H 4.251599 2.971941 0.000000 19 H 3.228867 3.385182 2.091669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534187 0.5856684 0.5299684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6656080045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125467305321E-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=1.89D-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 -0.000058681 -0.000061762 -0.000014124 2 6 -0.000178075 -0.000044991 0.000063455 3 6 -0.000194801 0.000026377 0.000129820 4 6 -0.000125316 0.000037654 0.000134518 5 6 0.000004037 0.000017020 0.000022536 6 6 0.000033443 -0.000039368 -0.000053740 7 1 -0.000028529 0.000001519 0.000016766 8 1 -0.000002056 -0.000009092 -0.000004067 9 1 -0.000020851 -0.000008259 0.000007793 10 6 -0.000283354 0.000052164 0.000185954 11 6 -0.000187876 0.000092116 0.000242809 12 1 0.000006400 0.000005893 0.000000389 13 1 0.000014881 -0.000000525 -0.000008744 14 1 -0.000011921 0.000009770 0.000022535 15 16 0.000664496 0.000069053 -0.000499106 16 8 -0.000169927 -0.000261164 -0.000130248 17 8 0.000591004 0.000097300 -0.000161932 18 1 -0.000027546 0.000007958 0.000019238 19 1 -0.000025325 0.000008334 0.000026148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664496 RMS 0.000165569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016393972 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.61745 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130253 0.216130 -0.615280 2 6 0 -2.386785 1.176483 -0.033105 3 6 0 -1.150208 0.870812 0.706307 4 6 0 -0.761656 -0.559981 0.819862 5 6 0 -1.620397 -1.544776 0.139312 6 6 0 -2.732702 -1.183932 -0.529241 7 1 0 -0.685004 2.910443 1.146312 8 1 0 -4.042424 0.444738 -1.163400 9 1 0 -2.668648 2.228482 -0.089888 10 6 0 -0.419051 1.866686 1.234683 11 6 0 0.321556 -0.967700 1.503446 12 1 0 -1.314619 -2.588151 0.214988 13 1 0 -3.370656 -1.915248 -1.023748 14 1 0 0.614710 -2.003527 1.593921 15 16 0 2.223345 -0.127834 -0.824063 16 8 0 3.215928 -0.919228 -0.212281 17 8 0 1.881717 1.238728 -0.844712 18 1 0 0.504662 1.715400 1.774995 19 1 0 0.972743 -0.303870 2.053283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468963 1.472850 0.000000 4 C 2.876149 2.526638 1.486955 0.000000 5 C 2.439235 2.832371 2.525396 1.473229 0.000000 6 C 1.457952 2.436671 2.872775 2.468687 1.346995 7 H 4.042495 2.700686 2.137783 3.486586 4.662401 8 H 1.088464 2.134048 3.470196 3.963109 3.394325 9 H 2.130416 1.090584 2.186973 3.498541 3.922861 10 C 3.673869 2.440419 1.343703 2.485592 3.779040 11 C 4.219649 3.780690 2.486291 1.344198 2.442347 12 H 3.442363 3.922188 3.497549 2.187491 1.089889 13 H 2.183441 3.392370 3.960506 3.470235 2.133862 14 H 4.881823 4.665688 3.487781 2.139480 2.705927 15 S 5.368698 4.855940 3.836689 3.435036 4.208345 16 O 6.459525 5.984522 4.807410 4.124991 4.889270 17 O 5.120370 4.345421 3.425433 3.604660 4.580501 18 H 4.601503 3.452553 2.143366 2.773662 4.221384 19 H 4.922012 4.222663 2.775093 2.143609 3.453622 6 7 8 9 10 6 C 0.000000 7 H 4.874879 0.000000 8 H 2.184055 4.763060 0.000000 9 H 3.441177 2.434770 2.494280 0.000000 10 C 4.215528 1.080725 4.571824 2.635539 0.000000 11 C 3.675196 4.022523 5.305787 4.657854 2.941849 12 H 2.129946 5.612336 4.305728 5.012614 4.656973 13 H 1.089195 5.933733 2.457705 4.305277 5.302406 14 H 4.047804 5.102618 5.940179 5.614762 4.021973 15 S 5.075891 4.644566 6.301020 5.479309 3.898564 16 O 5.962947 5.632888 7.446389 6.674675 4.802926 17 O 5.221270 3.653336 5.985602 4.717541 3.164135 18 H 4.918959 1.799631 5.561002 3.716307 1.080773 19 H 4.601550 3.728609 6.004946 4.926024 2.705275 11 12 13 14 15 11 C 0.000000 12 H 2.638760 0.000000 13 H 4.573509 2.492900 0.000000 14 H 1.080307 2.442448 4.768975 0.000000 15 S 3.120813 4.432830 5.876017 3.457250 0.000000 16 O 3.365035 4.847032 6.710710 3.347298 1.409185 17 O 3.579982 5.097502 6.129196 4.250230 1.408768 18 H 2.703015 4.925846 6.002721 3.724959 3.620288 19 H 1.080294 3.718776 5.561454 1.796674 3.142311 16 17 18 19 16 O 0.000000 17 O 2.614739 0.000000 18 H 4.271007 2.997726 0.000000 19 H 3.247049 3.406496 2.091410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448031 0.5826918 0.5279415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550894006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126240638764E-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 -0.000052934 -0.000058225 -0.000013942 2 6 -0.000163899 -0.000043847 0.000056761 3 6 -0.000180470 0.000021762 0.000119015 4 6 -0.000118963 0.000031038 0.000131002 5 6 0.000001713 0.000014483 0.000024844 6 6 0.000031471 -0.000037755 -0.000048506 7 1 -0.000025708 0.000001498 0.000014372 8 1 -0.000001622 -0.000008487 -0.000003854 9 1 -0.000019117 -0.000007858 0.000006922 10 6 -0.000257555 0.000046742 0.000164525 11 6 -0.000185215 0.000082287 0.000236697 12 1 0.000005707 0.000005422 0.000000843 13 1 0.000014145 -0.000000275 -0.000007843 14 1 -0.000012191 0.000008703 0.000022249 15 16 0.000633816 0.000073139 -0.000475476 16 8 -0.000177441 -0.000236762 -0.000131885 17 8 0.000558390 0.000093803 -0.000138135 18 1 -0.000025098 0.000007226 0.000017002 19 1 -0.000025031 0.000007108 0.000025409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633816 RMS 0.000156648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041333 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.88675 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132783 0.213439 -0.616116 2 6 0 -2.393519 1.174978 -0.030571 3 6 0 -1.157782 0.871666 0.711290 4 6 0 -0.766789 -0.558437 0.825497 5 6 0 -1.620443 -1.544484 0.140332 6 6 0 -2.731488 -1.185656 -0.531365 7 1 0 -0.697750 2.911999 1.153392 8 1 0 -4.044277 0.440318 -1.166091 9 1 0 -2.678297 2.226235 -0.086287 10 6 0 -0.429742 1.868780 1.241544 11 6 0 0.313734 -0.964472 1.514171 12 1 0 -1.311921 -2.587113 0.215250 13 1 0 -3.365661 -1.917870 -1.029354 14 1 0 0.608671 -1.999725 1.605300 15 16 0 2.232543 -0.125928 -0.832363 16 8 0 3.212322 -0.928742 -0.215233 17 8 0 1.899271 1.242532 -0.849016 18 1 0 0.493111 1.719021 1.783735 19 1 0 0.961868 -0.299372 2.066069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876103 2.526624 1.486981 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457974 2.436721 2.872859 2.468708 1.346980 7 H 4.042619 2.700860 2.137766 3.486576 4.662392 8 H 1.088470 2.134041 3.470227 3.963062 3.394282 9 H 2.130404 1.090570 2.186996 3.498515 3.922847 10 C 3.673892 2.440503 1.343669 2.485574 3.778996 11 C 4.219488 3.780567 2.486238 1.344123 2.442312 12 H 3.442354 3.922194 3.497566 2.187486 1.089896 13 H 2.183455 3.392394 3.960566 3.470255 2.133863 14 H 4.881728 4.665614 3.487764 2.139461 2.705980 15 S 5.380396 4.871927 3.856470 3.454208 4.219471 16 O 6.459540 5.990425 4.816402 4.129597 4.884791 17 O 5.141483 4.370636 3.452198 3.627031 4.597244 18 H 4.601431 3.452582 2.143268 2.773515 4.221179 19 H 4.921713 4.222349 2.774828 2.143453 3.453563 6 7 8 9 10 6 C 0.000000 7 H 4.874964 0.000000 8 H 2.184052 4.763239 0.000000 9 H 3.441210 2.435085 2.494269 0.000000 10 C 4.215545 1.080697 4.571878 2.635698 0.000000 11 C 3.675121 4.022473 5.305610 4.657716 2.941836 12 H 2.129949 5.612268 4.305718 5.012606 4.656877 13 H 1.089177 5.933782 2.457695 4.305282 5.302388 14 H 4.047802 5.102548 5.940062 5.614656 4.021934 15 S 5.084803 4.664637 6.311139 5.495966 3.920167 16 O 5.957753 5.649168 7.445582 6.683554 4.817983 17 O 5.238408 3.679848 6.005817 4.743791 3.191697 18 H 4.918829 1.799634 5.560975 3.716460 1.080767 19 H 4.601417 3.728300 6.004622 4.925660 2.705052 11 12 13 14 15 11 C 0.000000 12 H 2.638733 0.000000 13 H 4.573449 2.492945 0.000000 14 H 1.080297 2.442527 4.769006 0.000000 15 S 3.145029 4.440513 5.881305 3.477107 0.000000 16 O 3.375490 4.837798 6.701570 3.352663 1.409017 17 O 3.601312 5.109853 6.143303 4.266327 1.408555 18 H 2.702957 4.925553 6.002547 3.724818 3.643271 19 H 1.080290 3.718791 5.561357 1.796735 3.169480 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 4.289596 3.022533 0.000000 19 H 3.265730 3.428398 2.091257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362215 0.5797578 0.5259355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485601390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126969466040E-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 -0.000047780 -0.000055055 -0.000013706 2 6 -0.000150914 -0.000042756 0.000050772 3 6 -0.000167179 0.000017428 0.000108978 4 6 -0.000112964 0.000024788 0.000127998 5 6 -0.000000460 0.000012054 0.000026899 6 6 0.000029668 -0.000036369 -0.000043783 7 1 -0.000023076 0.000001483 0.000012157 8 1 -0.000001249 -0.000007935 -0.000003652 9 1 -0.000017534 -0.000007469 0.000006151 10 6 -0.000233426 0.000041867 0.000144534 11 6 -0.000183381 0.000073255 0.000231240 12 1 0.000005073 0.000004964 0.000001244 13 1 0.000013473 -0.000000060 -0.000007035 14 1 -0.000012515 0.000007710 0.000022028 15 16 0.000605609 0.000077154 -0.000452682 16 8 -0.000184361 -0.000214010 -0.000134088 17 8 0.000528621 0.000090422 -0.000116688 18 1 -0.000022780 0.000006562 0.000014938 19 1 -0.000024825 0.000005968 0.000024694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605609 RMS 0.000148559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813777 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.15604 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.135218 0.210735 -0.616978 2 6 0 -2.400073 1.173422 -0.028156 3 6 0 -1.165190 0.872406 0.716130 4 6 0 -0.772016 -0.557046 0.831286 5 6 0 -1.620587 -1.544287 0.141501 6 6 0 -2.730294 -1.187408 -0.533410 7 1 0 -0.709852 2.913461 1.159682 8 1 0 -4.046015 0.435927 -1.168808 9 1 0 -2.687672 2.223948 -0.082885 10 6 0 -0.439998 1.870751 1.247889 11 6 0 0.305589 -0.961486 1.525312 12 1 0 -1.309407 -2.586181 0.215738 13 1 0 -3.360710 -1.920476 -1.034861 14 1 0 0.602148 -1.996196 1.617242 15 16 0 2.241772 -0.123809 -0.840792 16 8 0 3.208350 -0.938171 -0.218363 17 8 0 1.916847 1.246501 -0.852867 18 1 0 0.482035 1.722487 1.791870 19 1 0 0.950590 -0.295176 2.079411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469007 1.472925 0.000000 4 C 2.876053 2.526604 1.487004 0.000000 5 C 2.439160 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872931 2.468725 1.346966 7 H 4.042728 2.701026 2.137750 3.486563 4.662364 8 H 1.088475 2.134035 3.470252 3.963008 3.394239 9 H 2.130394 1.090557 2.187017 3.498482 3.922832 10 C 3.673907 2.440584 1.343638 2.485557 3.778937 11 C 4.219320 3.780437 2.486187 1.344052 2.442282 12 H 3.442345 3.922199 3.497572 2.187482 1.089902 13 H 2.183468 3.392415 3.960614 3.470271 2.133864 14 H 4.881617 4.665527 3.487745 2.139440 2.706027 15 S 5.392034 4.887730 3.876060 3.473680 4.230894 16 O 6.459082 5.995783 4.824865 4.134046 4.880114 17 O 5.162539 4.395598 3.478599 3.649539 4.614184 18 H 4.601354 3.452610 2.143177 2.773380 4.220965 19 H 4.921411 4.222032 2.774582 2.143306 3.453509 6 7 8 9 10 6 C 0.000000 7 H 4.875025 0.000000 8 H 2.184049 4.763404 0.000000 9 H 3.441241 2.435400 2.494261 0.000000 10 C 4.215544 1.080669 4.571925 2.635858 0.000000 11 C 3.675046 4.022439 5.305422 4.657564 2.941841 12 H 2.129955 5.612179 4.305708 5.012597 4.656764 13 H 1.089159 5.933802 2.457686 4.305286 5.302349 14 H 4.047790 5.102493 5.939925 5.614531 4.021911 15 S 5.093835 4.683907 6.321167 5.512332 3.941160 16 O 5.952215 5.664484 7.444280 6.691818 4.832223 17 O 5.255652 3.705220 6.025991 4.769683 3.218320 18 H 4.918686 1.799632 5.560943 3.716614 1.080761 19 H 4.601284 3.728045 6.004289 4.925288 2.704885 11 12 13 14 15 11 C 0.000000 12 H 2.638717 0.000000 13 H 4.573390 2.492991 0.000000 14 H 1.080288 2.442608 4.769028 0.000000 15 S 3.170008 4.448640 5.886720 3.498017 0.000000 16 O 3.386291 4.828511 6.692096 3.358743 1.408857 17 O 3.623133 5.122507 6.157554 4.283101 1.408358 18 H 2.702942 4.925249 6.002356 3.724718 3.665568 19 H 1.080287 3.718812 5.561259 1.796797 3.197515 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 4.307311 3.046290 0.000000 19 H 3.284919 3.450895 2.091216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276821 0.5768695 0.5239527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462577304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658108589E-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 -0.000043195 -0.000052230 -0.000013401 2 6 -0.000139044 -0.000041709 0.000045417 3 6 -0.000154851 0.000013428 0.000099692 4 6 -0.000107196 0.000018976 0.000125321 5 6 -0.000002431 0.000009756 0.000028700 6 6 0.000028021 -0.000035191 -0.000039483 7 1 -0.000020642 0.000001456 0.000010126 8 1 -0.000000937 -0.000007437 -0.000003452 9 1 -0.000016093 -0.000007098 0.000005469 10 6 -0.000211029 0.000037482 0.000126000 11 6 -0.000182013 0.000065085 0.000226003 12 1 0.000004497 0.000004526 0.000001595 13 1 0.000012853 0.000000120 -0.000006306 14 1 -0.000012858 0.000006812 0.000021821 15 16 0.000579224 0.000080955 -0.000430252 16 8 -0.000190634 -0.000192862 -0.000136728 17 8 0.000501603 0.000087043 -0.000097524 18 1 -0.000020607 0.000005963 0.000013042 19 1 -0.000024668 0.000004923 0.000023960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579224 RMS 0.000141181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695786 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.42533 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137558 0.208017 -0.617860 2 6 0 -2.406442 1.171814 -0.025860 3 6 0 -1.172419 0.873030 0.720815 4 6 0 -0.777332 -0.555812 0.837221 5 6 0 -1.620827 -1.544188 0.142816 6 6 0 -2.729123 -1.189190 -0.535373 7 1 0 -0.721277 2.914829 1.165161 8 1 0 -4.047644 0.431566 -1.171536 9 1 0 -2.696769 2.221622 -0.079677 10 6 0 -0.449793 1.872598 1.253696 11 6 0 0.297124 -0.958747 1.536855 12 1 0 -1.307078 -2.585361 0.216449 13 1 0 -3.355807 -1.923069 -1.040263 14 1 0 0.595132 -1.992946 1.629744 15 16 0 2.251014 -0.121476 -0.849320 16 8 0 3.204009 -0.947507 -0.221687 17 8 0 1.934446 1.250636 -0.856271 18 1 0 0.471467 1.725795 1.799367 19 1 0 0.938912 -0.291286 2.093290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469021 1.472958 0.000000 4 C 2.875998 2.526578 1.487022 0.000000 5 C 2.439123 2.832368 2.525489 1.473286 0.000000 6 C 1.458016 2.436815 2.872992 2.468738 1.346953 7 H 4.042822 2.701187 2.137736 3.486550 4.662318 8 H 1.088479 2.134030 3.470273 3.962948 3.394196 9 H 2.130385 1.090543 2.187037 3.498440 3.922815 10 C 3.673912 2.440663 1.343610 2.485540 3.778863 11 C 4.219144 3.780296 2.486139 1.343987 2.442258 12 H 3.442338 3.922203 3.497568 2.187478 1.089909 13 H 2.183480 3.392434 3.960650 3.470285 2.133866 14 H 4.881489 4.665423 3.487722 2.139417 2.706070 15 S 5.403596 4.903323 3.895415 3.493414 4.242593 16 O 6.458147 6.000586 4.832783 4.138331 4.875237 17 O 5.183543 4.420305 3.504625 3.672180 4.631326 18 H 4.601272 3.452638 2.143093 2.773257 4.220740 19 H 4.921102 4.221711 2.774354 2.143170 3.453459 6 7 8 9 10 6 C 0.000000 7 H 4.875062 0.000000 8 H 2.184045 4.763555 0.000000 9 H 3.441271 2.435719 2.494257 0.000000 10 C 4.215525 1.080642 4.571964 2.636020 0.000000 11 C 3.674970 4.022423 5.305220 4.657394 2.941866 12 H 2.129962 5.612067 4.305700 5.012586 4.656631 13 H 1.089140 5.933793 2.457678 4.305290 5.302288 14 H 4.047768 5.102452 5.939764 5.614385 4.021904 15 S 5.102973 4.702318 6.331095 5.528383 3.961485 16 O 5.946332 5.678808 7.442481 6.699458 4.845618 17 O 5.273006 3.729422 6.046128 4.795213 3.243977 18 H 4.918529 1.799627 5.560904 3.716769 1.080754 19 H 4.601149 3.727844 6.003944 4.924903 2.704776 11 12 13 14 15 11 C 0.000000 12 H 2.638714 0.000000 13 H 4.573332 2.493040 0.000000 14 H 1.080280 2.442696 4.769040 0.000000 15 S 3.195706 4.457197 5.892253 3.519957 0.000000 16 O 3.397437 4.819174 6.682288 3.365558 1.408705 17 O 3.645442 5.135472 6.171955 4.300564 1.408174 18 H 2.702975 4.924928 6.002145 3.724661 3.687105 19 H 1.080285 3.718842 5.561159 1.796860 3.226360 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 4.324118 3.068957 0.000000 19 H 3.304604 3.473977 2.091294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191971 0.5740303 0.5219950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484401726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310304344E-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 -0.000039135 -0.000049736 -0.000013014 2 6 -0.000128216 -0.000040699 0.000040630 3 6 -0.000143389 0.000009816 0.000091113 4 6 -0.000101557 0.000013679 0.000122783 5 6 -0.000004159 0.000007614 0.000030234 6 6 0.000026505 -0.000034197 -0.000035517 7 1 -0.000018407 0.000001401 0.000008276 8 1 -0.000000682 -0.000006991 -0.000003254 9 1 -0.000014785 -0.000006745 0.000004866 10 6 -0.000190396 0.000033535 0.000108921 11 6 -0.000180729 0.000057819 0.000220570 12 1 0.000003979 0.000004114 0.000001899 13 1 0.000012274 0.000000264 -0.000005638 14 1 -0.000013184 0.000006021 0.000021577 15 16 0.000553996 0.000084401 -0.000407738 16 8 -0.000196209 -0.000173226 -0.000139685 17 8 0.000477200 0.000083532 -0.000080504 18 1 -0.000018589 0.000005424 0.000011309 19 1 -0.000024519 0.000003976 0.000023172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553996 RMS 0.000134377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674947 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.69463 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.139808 0.205281 -0.618755 2 6 0 -2.412626 1.170154 -0.023680 3 6 0 -1.179461 0.873540 0.725334 4 6 0 -0.782728 -0.554734 0.843287 5 6 0 -1.621162 -1.544191 0.144275 6 6 0 -2.727976 -1.191007 -0.537249 7 1 0 -0.732016 2.916107 1.169826 8 1 0 -4.049174 0.427230 -1.174261 9 1 0 -2.705589 2.219257 -0.076659 10 6 0 -0.459115 1.874324 1.258953 11 6 0 0.288352 -0.956249 1.548773 12 1 0 -1.304929 -2.584656 0.217377 13 1 0 -3.350957 -1.925657 -1.045551 14 1 0 0.587636 -1.989971 1.642781 15 16 0 2.260247 -0.118929 -0.857908 16 8 0 3.199296 -0.956750 -0.225226 17 8 0 1.952079 1.254937 -0.859239 18 1 0 0.461423 1.728949 1.806209 19 1 0 0.926856 -0.287691 2.107661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875937 2.526546 1.487036 0.000000 5 C 2.439088 2.832365 2.525501 1.473301 0.000000 6 C 1.458036 2.436858 2.873042 2.468748 1.346941 7 H 4.042902 2.701343 2.137723 3.486536 4.662252 8 H 1.088483 2.134025 3.470289 3.962881 3.394154 9 H 2.130379 1.090529 2.187056 3.498389 3.922797 10 C 3.673909 2.440739 1.343583 2.485523 3.778771 11 C 4.218958 3.780142 2.486092 1.343926 2.442240 12 H 3.442331 3.922206 3.497554 2.187474 1.089915 13 H 2.183492 3.392452 3.960673 3.470294 2.133868 14 H 4.881343 4.665303 3.487698 2.139391 2.706110 15 S 5.415062 4.918679 3.914491 3.513358 4.254536 16 O 6.456735 6.004832 4.840149 4.142445 4.870158 17 O 5.204509 4.444771 3.530280 3.694952 4.648678 18 H 4.601182 3.452666 2.143016 2.773146 4.220501 19 H 4.920784 4.221381 2.774141 2.143042 3.453415 6 7 8 9 10 6 C 0.000000 7 H 4.875074 0.000000 8 H 2.184042 4.763695 0.000000 9 H 3.441300 2.436045 2.494256 0.000000 10 C 4.215487 1.080616 4.571995 2.636188 0.000000 11 C 3.674893 4.022423 5.305003 4.657204 2.941912 12 H 2.129972 5.611932 4.305693 5.012573 4.656478 13 H 1.089122 5.933753 2.457672 4.305295 5.302202 14 H 4.047735 5.102427 5.939579 5.614215 4.021913 15 S 5.112195 4.719828 6.340912 5.544095 3.981091 16 O 5.940100 5.692135 7.440188 6.706472 4.858162 17 O 5.290485 3.752460 6.066249 4.820396 3.268675 18 H 4.918354 1.799618 5.560860 3.716929 1.080746 19 H 4.601013 3.727695 6.003582 4.924500 2.704723 11 12 13 14 15 11 C 0.000000 12 H 2.638725 0.000000 13 H 4.573274 2.493090 0.000000 14 H 1.080273 2.442791 4.769044 0.000000 15 S 3.222047 4.466153 5.897888 3.542862 0.000000 16 O 3.408910 4.809784 6.672146 3.373094 1.408561 17 O 3.668222 5.148755 6.186524 4.318707 1.408004 18 H 2.703056 4.924588 6.001910 3.724648 3.707821 19 H 1.080283 3.718882 5.561057 1.796925 3.255920 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 4.340006 3.090526 0.000000 19 H 3.324754 3.497611 2.091492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107828 0.5712434 0.5200640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1553650605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929121859E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035568 -0.000047555 -0.000012520 2 6 -0.000118338 -0.000039711 0.000036331 3 6 -0.000132698 0.000006629 0.000083174 4 6 -0.000095954 0.000008960 0.000120190 5 6 -0.000005621 0.000005640 0.000031483 6 6 0.000025099 -0.000033362 -0.000031799 7 1 -0.000016370 0.000001309 0.000006607 8 1 -0.000000477 -0.000006598 -0.000003053 9 1 -0.000013597 -0.000006413 0.000004327 10 6 -0.000171524 0.000029980 0.000093277 11 6 -0.000179146 0.000051474 0.000214575 12 1 0.000003519 0.000003730 0.000002159 13 1 0.000011725 0.000000369 -0.000005016 14 1 -0.000013454 0.000005349 0.000021255 15 16 0.000529293 0.000087352 -0.000384737 16 8 -0.000201028 -0.000155008 -0.000142840 17 8 0.000455208 0.000079781 -0.000065445 18 1 -0.000016734 0.000004938 0.000009731 19 1 -0.000024335 0.000003135 0.000022301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529293 RMS 0.000128006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741407 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.96392 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.141973 0.202522 -0.619654 2 6 0 -2.418629 1.168441 -0.021615 3 6 0 -1.186312 0.873941 0.729681 4 6 0 -0.788190 -0.553806 0.849465 5 6 0 -1.621584 -1.544296 0.145872 6 6 0 -2.726855 -1.192864 -0.539034 7 1 0 -0.742078 2.917301 1.173688 8 1 0 -4.050618 0.422907 -1.176967 9 1 0 -2.714142 2.216853 -0.073825 10 6 0 -0.467965 1.875935 1.263661 11 6 0 0.279301 -0.953978 1.561018 12 1 0 -1.302948 -2.584066 0.218516 13 1 0 -3.346163 -1.928248 -1.050712 14 1 0 0.579691 -1.987255 1.656304 15 16 0 2.269444 -0.116172 -0.866513 16 8 0 3.194210 -0.965904 -0.228997 17 8 0 1.969772 1.259404 -0.861787 18 1 0 0.451907 1.731957 1.812390 19 1 0 0.914455 -0.284373 2.122461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469032 1.473018 0.000000 4 C 2.875871 2.526508 1.487047 0.000000 5 C 2.439054 2.832362 2.525503 1.473316 0.000000 6 C 1.458055 2.436901 2.873080 2.468753 1.346931 7 H 4.042969 2.701497 2.137711 3.486521 4.662166 8 H 1.088486 2.134021 3.470300 3.962805 3.394112 9 H 2.130375 1.090514 2.187075 3.498328 3.922778 10 C 3.673896 2.440814 1.343559 2.485507 3.778660 11 C 4.218760 3.779976 2.486047 1.343869 2.442229 12 H 3.442327 3.922208 3.497528 2.187470 1.089921 13 H 2.183503 3.392468 3.960683 3.470300 2.133870 14 H 4.881178 4.665164 3.487670 2.139362 2.706147 15 S 5.426411 4.933772 3.933244 3.533445 4.266680 16 O 6.454847 6.008527 4.846965 4.146374 4.864868 17 O 5.225473 4.469030 3.555590 3.717858 4.666257 18 H 4.601085 3.452695 2.142945 2.773045 4.220247 19 H 4.920454 4.221040 2.773941 2.142922 3.453376 6 7 8 9 10 6 C 0.000000 7 H 4.875060 0.000000 8 H 2.184038 4.763824 0.000000 9 H 3.441329 2.436382 2.494260 0.000000 10 C 4.215426 1.080591 4.572019 2.636362 0.000000 11 C 3.674814 4.022441 5.304769 4.656992 2.941978 12 H 2.129985 5.611770 4.305688 5.012559 4.656301 13 H 1.089103 5.933680 2.457667 4.305301 5.302090 14 H 4.047693 5.102417 5.939366 5.614019 4.021939 15 S 5.121475 4.736417 6.350604 5.559450 3.999942 16 O 5.933519 5.704487 7.437404 6.712871 4.869867 17 O 5.308116 3.774376 6.086392 4.845270 3.292446 18 H 4.918160 1.799605 5.560809 3.717095 1.080739 19 H 4.600874 3.727598 6.003201 4.924075 2.704727 11 12 13 14 15 11 C 0.000000 12 H 2.638752 0.000000 13 H 4.573218 2.493143 0.000000 14 H 1.080267 2.442898 4.769041 0.000000 15 S 3.248922 4.475464 5.903608 3.566627 0.000000 16 O 3.420671 4.800328 6.661666 3.381306 1.408426 17 O 3.691441 5.162365 6.201289 4.337500 1.407848 18 H 2.703188 4.924226 6.001648 3.724679 3.727672 19 H 1.080282 3.718934 5.560954 1.796991 3.286070 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 4.354990 3.111019 0.000000 19 H 3.345314 3.521744 2.091813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024583 0.5685118 0.5181603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8672724160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129516930261E-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 -0.000032449 -0.000045659 -0.000011911 2 6 -0.000109317 -0.000038737 0.000032450 3 6 -0.000122695 0.000003896 0.000075810 4 6 -0.000090328 0.000004865 0.000117344 5 6 -0.000006790 0.000003845 0.000032451 6 6 0.000023768 -0.000032659 -0.000028256 7 1 -0.000014530 0.000001176 0.000005117 8 1 -0.000000319 -0.000006254 -0.000002848 9 1 -0.000012518 -0.000006104 0.000003841 10 6 -0.000154368 0.000026782 0.000079011 11 6 -0.000176916 0.000046039 0.000207735 12 1 0.000003115 0.000003379 0.000002377 13 1 0.000011192 0.000000438 -0.000004427 14 1 -0.000013634 0.000004799 0.000020821 15 16 0.000504571 0.000089706 -0.000360916 16 8 -0.000205064 -0.000138067 -0.000146098 17 8 0.000435396 0.000075647 -0.000052122 18 1 -0.000015041 0.000004503 0.000008295 19 1 -0.000024072 0.000002404 0.000021327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504571 RMS 0.000121935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902167 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.23321 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.144064 0.199731 -0.620548 2 6 0 -2.424462 1.166673 -0.019663 3 6 0 -1.192975 0.874239 0.733849 4 6 0 -0.793704 -0.553019 0.855729 5 6 0 -1.622084 -1.544502 0.147601 6 6 0 -2.725760 -1.194768 -0.540718 7 1 0 -0.751489 2.918418 1.176775 8 1 0 -4.051991 0.418583 -1.179637 9 1 0 -2.722443 2.214405 -0.071173 10 6 0 -0.476356 1.877440 1.267828 11 6 0 0.270010 -0.951910 1.573531 12 1 0 -1.301120 -2.583589 0.219861 13 1 0 -3.341430 -1.930855 -1.055726 14 1 0 0.571346 -1.984775 1.670248 15 16 0 2.278574 -0.113214 -0.875089 16 8 0 3.188748 -0.974982 -0.233024 17 8 0 1.987564 1.264037 -0.863931 18 1 0 0.442907 1.734832 1.817918 19 1 0 0.901756 -0.281300 2.137609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469029 1.473044 0.000000 4 C 2.875798 2.526464 1.487056 0.000000 5 C 2.439022 2.832359 2.525496 1.473329 0.000000 6 C 1.458074 2.436941 2.873107 2.468754 1.346922 7 H 4.043024 2.701650 2.137700 3.486506 4.662059 8 H 1.088489 2.134017 3.470307 3.962721 3.394070 9 H 2.130373 1.090499 2.187094 3.498259 3.922759 10 C 3.673873 2.440890 1.343536 2.485491 3.778530 11 C 4.218550 3.779794 2.486003 1.343816 2.442224 12 H 3.442324 3.922210 3.497493 2.187468 1.089927 13 H 2.183514 3.392483 3.960681 3.470302 2.133873 14 H 4.880992 4.665007 3.487640 2.139330 2.706184 15 S 5.437622 4.948577 3.951633 3.553597 4.278973 16 O 6.452491 6.011684 4.853242 4.150104 4.859355 17 O 5.246484 4.493133 3.580597 3.740905 4.684084 18 H 4.600979 3.452726 2.142880 2.772955 4.219974 19 H 4.920110 4.220684 2.773754 2.142810 3.453344 6 7 8 9 10 6 C 0.000000 7 H 4.875021 0.000000 8 H 2.184035 4.763945 0.000000 9 H 3.441358 2.436733 2.494267 0.000000 10 C 4.215344 1.080567 4.572037 2.636546 0.000000 11 C 3.674734 4.022476 5.304515 4.656756 2.942064 12 H 2.130000 5.611583 4.305685 5.012545 4.656099 13 H 1.089085 5.933574 2.457664 4.305308 5.301949 14 H 4.047641 5.102422 5.939127 5.613796 4.021981 15 S 5.130783 4.752076 6.360159 5.574429 4.018014 16 O 5.926584 5.715904 7.434138 6.718673 4.880764 17 O 5.325938 3.795243 6.106611 4.869890 3.315353 18 H 4.917944 1.799589 5.560752 3.717270 1.080731 19 H 4.600732 3.727548 6.002797 4.923625 2.704786 11 12 13 14 15 11 C 0.000000 12 H 2.638797 0.000000 13 H 4.573163 2.493199 0.000000 14 H 1.080263 2.443017 4.769031 0.000000 15 S 3.276199 4.485073 5.909390 3.591115 0.000000 16 O 3.432667 4.790787 6.650846 3.390121 1.408299 17 O 3.715054 5.176318 6.216293 4.356892 1.407704 18 H 2.703369 4.923838 6.001358 3.724753 3.746630 19 H 1.080281 3.719000 5.560850 1.797060 3.316659 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 4.369107 3.130483 0.000000 19 H 3.366219 3.546305 2.092255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942449 0.5658381 0.5162838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5843781040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075435595E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029738 -0.000044016 -0.000011177 2 6 -0.000101067 -0.000037771 0.000028912 3 6 -0.000113295 0.000001625 0.000068932 4 6 -0.000084637 0.000001431 0.000114087 5 6 -0.000007655 0.000002236 0.000033123 6 6 0.000022483 -0.000032066 -0.000024829 7 1 -0.000012881 0.000001007 0.000003796 8 1 -0.000000203 -0.000005957 -0.000002632 9 1 -0.000011536 -0.000005818 0.000003399 10 6 -0.000138859 0.000023918 0.000066066 11 6 -0.000173747 0.000041482 0.000199856 12 1 0.000002763 0.000003062 0.000002558 13 1 0.000010664 0.000000470 -0.000003858 14 1 -0.000013698 0.000004366 0.000020253 15 16 0.000479405 0.000091402 -0.000336062 16 8 -0.000208302 -0.000122256 -0.000149375 17 8 0.000417508 0.000070984 -0.000040283 18 1 -0.000013509 0.000004116 0.000006993 19 1 -0.000023696 0.000001784 0.000020242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479405 RMS 0.000116055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174776 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.50251 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146093 0.196898 -0.621426 2 6 0 -2.430138 1.164848 -0.017821 3 6 0 -1.199453 0.874444 0.737833 4 6 0 -0.799250 -0.552357 0.862051 5 6 0 -1.622648 -1.544806 0.149456 6 6 0 -2.724694 -1.196729 -0.542292 7 1 0 -0.760292 2.919468 1.179118 8 1 0 -4.053312 0.414238 -1.182256 9 1 0 -2.730514 2.211912 -0.068700 10 6 0 -0.484311 1.878852 1.271468 11 6 0 0.260527 -0.950016 1.586241 12 1 0 -1.299425 -2.583220 0.221404 13 1 0 -3.336762 -1.933496 -1.060570 14 1 0 0.562664 -1.982496 1.684533 15 16 0 2.287606 -0.110066 -0.883586 16 8 0 3.182906 -0.984000 -0.237330 17 8 0 2.005507 1.268833 -0.865681 18 1 0 0.434401 1.737594 1.822808 19 1 0 0.888818 -0.278431 2.153010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469020 1.473069 0.000000 4 C 2.875719 2.526414 1.487063 0.000000 5 C 2.438990 2.832357 2.525481 1.473340 0.000000 6 C 1.458092 2.436981 2.873123 2.468750 1.346914 7 H 4.043067 2.701803 2.137689 3.486491 4.661931 8 H 1.088492 2.134014 3.470309 3.962628 3.394030 9 H 2.130374 1.090484 2.187112 3.498179 3.922739 10 C 3.673840 2.440966 1.343514 2.485475 3.778380 11 C 4.218325 3.779596 2.485960 1.343767 2.442228 12 H 3.442324 3.922213 3.497447 2.187466 1.089933 13 H 2.183525 3.392496 3.960666 3.470300 2.133876 14 H 4.880787 4.664831 3.487607 2.139295 2.706220 15 S 5.448672 4.963070 3.969614 3.573730 4.291356 16 O 6.449672 6.014316 4.858995 4.153615 4.853603 17 O 5.267607 4.517148 3.605353 3.764101 4.702189 18 H 4.600866 3.452759 2.142821 2.772874 4.219682 19 H 4.919750 4.220312 2.773577 2.142705 3.453317 6 7 8 9 10 6 C 0.000000 7 H 4.874956 0.000000 8 H 2.184032 4.764058 0.000000 9 H 3.441388 2.437101 2.494280 0.000000 10 C 4.215239 1.080544 4.572048 2.636742 0.000000 11 C 3.674651 4.022528 5.304241 4.656495 2.942170 12 H 2.130019 5.611368 4.305683 5.012530 4.655871 13 H 1.089067 5.933436 2.457663 4.305316 5.301781 14 H 4.047579 5.102441 5.938859 5.613546 4.022038 15 S 5.140084 4.766812 6.369563 5.589020 4.035291 16 O 5.919290 5.726447 7.430398 6.723899 4.890897 17 O 5.344004 3.815160 6.126977 4.894331 3.337473 18 H 4.917706 1.799570 5.560688 3.717455 1.080723 19 H 4.600586 3.727545 6.002370 4.923146 2.704898 11 12 13 14 15 11 C 0.000000 12 H 2.638860 0.000000 13 H 4.573109 2.493259 0.000000 14 H 1.080260 2.443152 4.769016 0.000000 15 S 3.303726 4.494917 5.915212 3.616165 0.000000 16 O 3.444831 4.781133 6.639679 3.399444 1.408179 17 O 3.739007 5.190630 6.231592 4.376817 1.407573 18 H 2.703599 4.923422 6.001037 3.724868 3.764676 19 H 1.080280 3.719080 5.560743 1.797132 3.347517 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 4.382411 3.148982 0.000000 19 H 3.387387 3.571207 2.092818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861655 0.5632250 0.5144341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3068812704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130605779467E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027401 -0.000042598 -0.000010311 2 6 -0.000093498 -0.000036796 0.000025659 3 6 -0.000104440 -0.000000185 0.000062465 4 6 -0.000078870 -0.000001340 0.000110301 5 6 -0.000008211 0.000000812 0.000033501 6 6 0.000021214 -0.000031560 -0.000021476 7 1 -0.000011415 0.000000810 0.000002641 8 1 -0.000000125 -0.000005702 -0.000002407 9 1 -0.000010638 -0.000005557 0.000002992 10 6 -0.000124905 0.000021374 0.000054361 11 6 -0.000169431 0.000037747 0.000190850 12 1 0.000002462 0.000002781 0.000002699 13 1 0.000010133 0.000000464 -0.000003305 14 1 -0.000013622 0.000004042 0.000019541 15 16 0.000453520 0.000092435 -0.000310111 16 8 -0.000210742 -0.000107415 -0.000152590 17 8 0.000401280 0.000065634 -0.000029670 18 1 -0.000012132 0.000003776 0.000005813 19 1 -0.000023180 0.000001277 0.000019047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453520 RMS 0.000110285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032589057 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.77180 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148073 0.194009 -0.622279 2 6 0 -2.435674 1.162963 -0.016090 3 6 0 -1.205756 0.874567 0.741626 4 6 0 -0.804806 -0.551805 0.868401 5 6 0 -1.623265 -1.545204 0.151430 6 6 0 -2.723657 -1.198755 -0.543744 7 1 0 -0.768541 2.920460 1.180759 8 1 0 -4.054603 0.409849 -1.184805 9 1 0 -2.738382 2.209366 -0.066405 10 6 0 -0.491862 1.880186 1.274598 11 6 0 0.250907 -0.948261 1.599071 12 1 0 -1.297838 -2.582952 0.223140 13 1 0 -3.332166 -1.936190 -1.065217 14 1 0 0.553718 -1.980378 1.699069 15 16 0 2.296501 -0.106737 -0.891955 16 8 0 3.176676 -0.992981 -0.241941 17 8 0 2.023661 1.273793 -0.867044 18 1 0 0.426359 1.740266 1.827081 19 1 0 0.875706 -0.275722 2.168562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469006 1.473093 0.000000 4 C 2.875632 2.526357 1.487067 0.000000 5 C 2.438960 2.832356 2.525458 1.473351 0.000000 6 C 1.458111 2.437020 2.873128 2.468742 1.346906 7 H 4.043100 2.701958 2.137679 3.486475 4.661784 8 H 1.088494 2.134012 3.470306 3.962526 3.393989 9 H 2.130377 1.090469 2.187131 3.498091 3.922720 10 C 3.673798 2.441043 1.343493 2.485459 3.778210 11 C 4.218085 3.779382 2.485917 1.343722 2.442238 12 H 3.442327 3.922217 3.497391 2.187465 1.089939 13 H 2.183536 3.392509 3.960638 3.470295 2.133880 14 H 4.880561 4.664636 3.487572 2.139257 2.706256 15 S 5.459538 4.977224 3.987148 3.593751 4.303766 16 O 6.446398 6.016442 4.864242 4.156885 4.847589 17 O 5.288920 4.541153 3.629922 3.787454 4.720604 18 H 4.600743 3.452795 2.142767 2.772801 4.219369 19 H 4.919373 4.219923 2.773409 2.142606 3.453297 6 7 8 9 10 6 C 0.000000 7 H 4.874867 0.000000 8 H 2.184030 4.764165 0.000000 9 H 3.441418 2.437488 2.494297 0.000000 10 C 4.215110 1.080522 4.572054 2.636949 0.000000 11 C 3.674566 4.022594 5.303947 4.656207 2.942295 12 H 2.130040 5.611126 4.305685 5.012516 4.655616 13 H 1.089049 5.933265 2.457665 4.305326 5.301583 14 H 4.047510 5.102472 5.938564 5.613268 4.022109 15 S 5.149344 4.780643 6.378805 5.603206 4.051763 16 O 5.911629 5.736186 7.426192 6.728577 4.900321 17 O 5.362374 3.834240 6.147574 4.918676 3.358898 18 H 4.917444 1.799549 5.560619 3.717651 1.080715 19 H 4.600435 3.727583 6.001918 4.922638 2.705060 11 12 13 14 15 11 C 0.000000 12 H 2.638942 0.000000 13 H 4.573057 2.493322 0.000000 14 H 1.080259 2.443302 4.768997 0.000000 15 S 3.331340 4.504925 5.921048 3.641597 0.000000 16 O 3.457086 4.771329 6.628156 3.409161 1.408068 17 O 3.763231 5.205318 6.247251 4.397192 1.407454 18 H 2.703877 4.922977 6.000686 3.725023 3.781800 19 H 1.080278 3.719176 5.560635 1.797207 3.378458 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 4.394967 3.166589 0.000000 19 H 3.408731 3.596346 2.093497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782444 0.5606750 0.5126102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0349821217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131108683841E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025405 -0.000041378 -0.000009319 2 6 -0.000086533 -0.000035804 0.000022645 3 6 -0.000096079 -0.000001558 0.000056333 4 6 -0.000073039 -0.000003453 0.000105919 5 6 -0.000008457 -0.000000430 0.000033586 6 6 0.000019937 -0.000031115 -0.000018176 7 1 -0.000010122 0.000000596 0.000001638 8 1 -0.000000081 -0.000005485 -0.000002170 9 1 -0.000009817 -0.000005317 0.000002615 10 6 -0.000112397 0.000019146 0.000043819 11 6 -0.000163852 0.000034765 0.000180738 12 1 0.000002207 0.000002534 0.000002804 13 1 0.000009590 0.000000422 -0.000002764 14 1 -0.000013396 0.000003818 0.000018687 15 16 0.000426810 0.000092865 -0.000283144 16 8 -0.000212405 -0.000093384 -0.000155684 17 8 0.000386451 0.000059423 -0.000020027 18 1 -0.000010901 0.000003478 0.000004746 19 1 -0.000022510 0.000000878 0.000017754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426810 RMS 0.000104584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035189082 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.04110 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150020 0.191049 -0.623095 2 6 0 -2.441087 1.161014 -0.014468 3 6 0 -1.211893 0.874619 0.745220 4 6 0 -0.810349 -0.551342 0.874743 5 6 0 -1.623917 -1.545692 0.153517 6 6 0 -2.722652 -1.200860 -0.545060 7 1 0 -0.776295 2.921407 1.181738 8 1 0 -4.055887 0.405389 -1.187264 9 1 0 -2.746075 2.206761 -0.064290 10 6 0 -0.499042 1.881457 1.277236 11 6 0 0.241214 -0.946604 1.611940 12 1 0 -1.296332 -2.582779 0.225062 13 1 0 -3.327647 -1.938959 -1.069636 14 1 0 0.544594 -1.978376 1.713762 15 16 0 2.305223 -0.103241 -0.900149 16 8 0 3.170050 -1.001951 -0.246884 17 8 0 2.042092 1.278915 -0.868016 18 1 0 0.418746 1.742875 1.830757 19 1 0 0.862493 -0.273119 2.184154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468986 1.473115 0.000000 4 C 2.875539 2.526295 1.487071 0.000000 5 C 2.438931 2.832356 2.525427 1.473361 0.000000 6 C 1.458130 2.437059 2.873122 2.468728 1.346900 7 H 4.043123 2.702114 2.137670 3.486458 4.661617 8 H 1.088497 2.134010 3.470299 3.962415 3.393949 9 H 2.130383 1.090453 2.187150 3.497993 3.922701 10 C 3.673747 2.441122 1.343473 2.485443 3.778020 11 C 4.217831 3.779152 2.485875 1.343680 2.442256 12 H 3.442332 3.922221 3.497327 2.187464 1.089945 13 H 2.183548 3.392521 3.960598 3.470286 2.133884 14 H 4.880315 4.664423 3.487535 2.139217 2.706292 15 S 5.470196 4.991015 4.004192 3.613561 4.316135 16 O 6.442676 6.018081 4.869005 4.159889 4.841291 17 O 5.310505 4.565231 3.654368 3.810967 4.739362 18 H 4.600613 3.452834 2.142718 2.772736 4.219037 19 H 4.918979 4.219516 2.773249 2.142514 3.453283 6 7 8 9 10 6 C 0.000000 7 H 4.874753 0.000000 8 H 2.184028 4.764267 0.000000 9 H 3.441449 2.437896 2.494318 0.000000 10 C 4.214960 1.080501 4.572055 2.637170 0.000000 11 C 3.674479 4.022674 5.303631 4.655894 2.942437 12 H 2.130065 5.610858 4.305689 5.012502 4.655335 13 H 1.089031 5.933063 2.457668 4.305339 5.301358 14 H 4.047432 5.102516 5.938242 5.612962 4.022194 15 S 5.158526 4.793589 6.387869 5.616973 4.067424 16 O 5.903593 5.745201 7.421529 6.732734 4.909096 17 O 5.381112 3.852606 6.168494 4.943017 3.379723 18 H 4.917160 1.799524 5.560545 3.717860 1.080706 19 H 4.600280 3.727662 6.001442 4.922100 2.705269 11 12 13 14 15 11 C 0.000000 12 H 2.639043 0.000000 13 H 4.573006 2.493389 0.000000 14 H 1.080260 2.443468 4.768974 0.000000 15 S 3.358867 4.515020 5.926873 3.667217 0.000000 16 O 3.469348 4.761336 6.616266 3.419146 1.407963 17 O 3.787648 5.220399 6.263342 4.417921 1.407347 18 H 2.704199 4.922502 6.000303 3.725216 3.797997 19 H 1.080277 3.719287 5.560526 1.797284 3.409289 16 17 18 19 16 O 0.000000 17 O 2.619245 0.000000 18 H 4.406851 3.183376 0.000000 19 H 3.430155 3.621603 2.094285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705073 0.5581911 0.5108111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7689088366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131584619911E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-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=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023717 -0.000040331 -0.000008213 2 6 -0.000080113 -0.000034789 0.000019836 3 6 -0.000088181 -0.000002515 0.000050500 4 6 -0.000067171 -0.000004935 0.000100925 5 6 -0.000008407 -0.000001496 0.000033381 6 6 0.000018637 -0.000030709 -0.000014929 7 1 -0.000008991 0.000000376 0.000000776 8 1 -0.000000069 -0.000005304 -0.000001921 9 1 -0.000009062 -0.000005098 0.000002261 10 6 -0.000101218 0.000017227 0.000034349 11 6 -0.000157002 0.000032453 0.000169640 12 1 0.000001995 0.000002322 0.000002875 13 1 0.000009031 0.000000345 -0.000002236 14 1 -0.000013017 0.000003674 0.000017701 15 16 0.000399339 0.000092836 -0.000255378 16 8 -0.000213340 -0.000080007 -0.000158608 17 8 0.000372772 0.000052141 -0.000011125 18 1 -0.000009806 0.000003225 0.000003780 19 1 -0.000021680 0.000000584 0.000016385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399339 RMS 0.000098951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037789 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.31040 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151950 0.188002 -0.623861 2 6 0 -2.446395 1.158996 -0.012958 3 6 0 -1.217871 0.874613 0.748607 4 6 0 -0.815851 -0.550949 0.881043 5 6 0 -1.624587 -1.546265 0.155710 6 6 0 -2.721681 -1.203056 -0.546226 7 1 0 -0.783618 2.922321 1.182092 8 1 0 -4.057190 0.400828 -1.189614 9 1 0 -2.753621 2.204091 -0.062359 10 6 0 -0.505889 1.882687 1.279395 11 6 0 0.231513 -0.945004 1.624763 12 1 0 -1.294878 -2.582691 0.227164 13 1 0 -3.323215 -1.941827 -1.073791 14 1 0 0.535381 -1.976443 1.728513 15 16 0 2.313732 -0.099588 -0.908120 16 8 0 3.163018 -1.010937 -0.252190 17 8 0 2.060866 1.284193 -0.868582 18 1 0 0.411527 1.745450 1.833851 19 1 0 0.849259 -0.270570 2.199675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468960 1.473135 0.000000 4 C 2.875438 2.526227 1.487073 0.000000 5 C 2.438904 2.832358 2.525390 1.473369 0.000000 6 C 1.458149 2.437097 2.873107 2.468710 1.346894 7 H 4.043138 2.702274 2.137661 3.486441 4.661432 8 H 1.088499 2.134009 3.470289 3.962295 3.393910 9 H 2.130391 1.090437 2.187169 3.497886 3.922683 10 C 3.673687 2.441203 1.343454 2.485426 3.777812 11 C 4.217562 3.778907 2.485833 1.343640 2.442281 12 H 3.442339 3.922228 3.497254 2.187465 1.089951 13 H 2.183561 3.392533 3.960548 3.470273 2.133888 14 H 4.880050 4.664192 3.487496 2.139174 2.706330 15 S 5.480620 5.004415 4.020701 3.633059 4.328391 16 O 6.438510 6.019249 4.873303 4.162595 4.834678 17 O 5.332446 4.589463 3.678747 3.834636 4.758491 18 H 4.600474 3.452876 2.142674 2.772678 4.218685 19 H 4.918569 4.219092 2.773097 2.142427 3.453274 6 7 8 9 10 6 C 0.000000 7 H 4.874618 0.000000 8 H 2.184027 4.764366 0.000000 9 H 3.441482 2.438324 2.494344 0.000000 10 C 4.214787 1.080482 4.572051 2.637405 0.000000 11 C 3.674389 4.022766 5.303296 4.655556 2.942596 12 H 2.130092 5.610564 4.305695 5.012489 4.655029 13 H 1.089013 5.932831 2.457674 4.305353 5.301105 14 H 4.047346 5.102571 5.937894 5.612631 4.022292 15 S 5.167591 4.805674 6.396742 5.630304 4.082267 16 O 5.895171 5.753575 7.416417 6.736398 4.917285 17 O 5.400285 3.870377 6.189831 4.967444 3.400034 18 H 4.916853 1.799497 5.560466 3.718082 1.080698 19 H 4.600121 3.727776 6.000941 4.921533 2.705523 11 12 13 14 15 11 C 0.000000 12 H 2.639161 0.000000 13 H 4.572957 2.493460 0.000000 14 H 1.080263 2.443651 4.768948 0.000000 15 S 3.386128 4.525123 5.932660 3.692824 0.000000 16 O 3.481525 4.751107 6.603998 3.429265 1.407866 17 O 3.812168 5.235883 6.279939 4.438892 1.407251 18 H 2.704563 4.921998 5.999891 3.725443 3.813261 19 H 1.080275 3.719412 5.560415 1.797364 3.439812 16 17 18 19 16 O 0.000000 17 O 2.619600 0.000000 18 H 4.418138 3.199410 0.000000 19 H 3.451560 3.646845 2.095178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629813 0.5557766 0.5090360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5089470912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132033974310E-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 -0.000022304 -0.000039429 -0.000007007 2 6 -0.000074191 -0.000033749 0.000017217 3 6 -0.000080724 -0.000003089 0.000044918 4 6 -0.000061313 -0.000005823 0.000095367 5 6 -0.000008081 -0.000002395 0.000032900 6 6 0.000017312 -0.000030321 -0.000011756 7 1 -0.000008010 0.000000161 0.000000045 8 1 -0.000000085 -0.000005153 -0.000001662 9 1 -0.000008366 -0.000004899 0.000001930 10 6 -0.000091253 0.000015610 0.000025860 11 6 -0.000148952 0.000030723 0.000157756 12 1 0.000001825 0.000002144 0.000002908 13 1 0.000008455 0.000000236 -0.000001724 14 1 -0.000012496 0.000003599 0.000016611 15 16 0.000371337 0.000092521 -0.000227132 16 8 -0.000213612 -0.000067144 -0.000161333 17 8 0.000359992 0.000043608 -0.000002766 18 1 -0.000008836 0.000003012 0.000002906 19 1 -0.000020698 0.000000387 0.000014962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371337 RMS 0.000093417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041206447 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57969 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153881 0.184850 -0.624564 2 6 0 -2.451618 1.156904 -0.011560 3 6 0 -1.223699 0.874561 0.751776 4 6 0 -0.821283 -0.550603 0.887264 5 6 0 -1.625256 -1.546917 0.158001 6 6 0 -2.720746 -1.205354 -0.547225 7 1 0 -0.790575 2.923217 1.181855 8 1 0 -4.058538 0.396136 -1.191830 9 1 0 -2.761052 2.201347 -0.060616 10 6 0 -0.512438 1.883893 1.281089 11 6 0 0.221876 -0.943417 1.637454 12 1 0 -1.293444 -2.582680 0.229437 13 1 0 -3.318876 -1.944818 -1.077647 14 1 0 0.526175 -1.974530 1.743220 15 16 0 2.321987 -0.095791 -0.915825 16 8 0 3.155566 -1.019967 -0.257890 17 8 0 2.080046 1.289619 -0.868715 18 1 0 0.404669 1.748024 1.836378 19 1 0 0.836088 -0.268017 2.215010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468930 1.473154 0.000000 4 C 2.875331 2.526154 1.487074 0.000000 5 C 2.438877 2.832362 2.525346 1.473377 0.000000 6 C 1.458169 2.437135 2.873082 2.468688 1.346888 7 H 4.043145 2.702438 2.137652 3.486424 4.661231 8 H 1.088501 2.134009 3.470274 3.962167 3.393871 9 H 2.130402 1.090421 2.187188 3.497772 3.922666 10 C 3.673620 2.441286 1.343434 2.485408 3.777585 11 C 4.217280 3.778646 2.485791 1.343603 2.442313 12 H 3.442350 3.922236 3.497173 2.187467 1.089958 13 H 2.183574 3.392544 3.960487 3.470257 2.133893 14 H 4.879769 4.663945 3.487455 2.139129 2.706368 15 S 5.490785 5.017394 4.036628 3.652140 4.340460 16 O 6.433907 6.019963 4.877154 4.164974 4.827722 17 O 5.354822 4.613925 3.703106 3.858443 4.778006 18 H 4.600329 3.452923 2.142634 2.772627 4.218315 19 H 4.918142 4.218652 2.772952 2.142345 3.453271 6 7 8 9 10 6 C 0.000000 7 H 4.874462 0.000000 8 H 2.184027 4.764463 0.000000 9 H 3.441516 2.438772 2.494375 0.000000 10 C 4.214594 1.080464 4.572043 2.637653 0.000000 11 C 3.674297 4.022870 5.302942 4.655195 2.942770 12 H 2.130123 5.610248 4.305705 5.012477 4.654698 13 H 1.088997 5.932573 2.457683 4.305370 5.300826 14 H 4.047254 5.102635 5.937522 5.612275 4.022401 15 S 5.176500 4.816919 6.405409 5.643182 4.096284 16 O 5.886351 5.761388 7.410863 6.739596 4.924948 17 O 5.419949 3.887665 6.211677 4.992043 3.419910 18 H 4.916526 1.799468 5.560383 3.718316 1.080690 19 H 4.599957 3.727924 6.000418 4.920939 2.705817 11 12 13 14 15 11 C 0.000000 12 H 2.639297 0.000000 13 H 4.572910 2.493534 0.000000 14 H 1.080268 2.443849 4.768919 0.000000 15 S 3.412940 4.535149 5.938385 3.718214 0.000000 16 O 3.493526 4.740596 6.591339 3.439380 1.407776 17 O 3.836681 5.251768 6.297110 4.459976 1.407166 18 H 2.704965 4.921468 5.999451 3.725701 3.827582 19 H 1.080274 3.719552 5.560303 1.797447 3.469824 16 17 18 19 16 O 0.000000 17 O 2.619931 0.000000 18 H 4.428902 3.214740 0.000000 19 H 3.472844 3.671923 2.096165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556952 0.5534358 0.5072846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2554666902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457193720E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021143 -0.000038647 -0.000005721 2 6 -0.000068729 -0.000032679 0.000014782 3 6 -0.000073702 -0.000003319 0.000039588 4 6 -0.000055533 -0.000006167 0.000089304 5 6 -0.000007499 -0.000003136 0.000032164 6 6 0.000015977 -0.000029932 -0.000008684 7 1 -0.000007162 -0.000000040 -0.000000574 8 1 -0.000000121 -0.000005030 -0.000001395 9 1 -0.000007726 -0.000004721 0.000001619 10 6 -0.000082391 0.000014284 0.000018262 11 6 -0.000139852 0.000029488 0.000145338 12 1 0.000001690 0.000001997 0.000002912 13 1 0.000007866 0.000000099 -0.000001239 14 1 -0.000011847 0.000003576 0.000015443 15 16 0.000343117 0.000092188 -0.000198849 16 8 -0.000213259 -0.000054721 -0.000163800 17 8 0.000347877 0.000033641 0.000005214 18 1 -0.000007981 0.000002839 0.000002114 19 1 -0.000019582 0.000000279 0.000013521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347877 RMS 0.000088041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044766092 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.84898 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155830 0.181578 -0.625191 2 6 0 -2.456772 1.154734 -0.010278 3 6 0 -1.229383 0.874479 0.754712 4 6 0 -0.826613 -0.550281 0.893365 5 6 0 -1.625903 -1.547642 0.160380 6 6 0 -2.719849 -1.207768 -0.548042 7 1 0 -0.797226 2.924111 1.181057 8 1 0 -4.059960 0.391283 -1.193886 9 1 0 -2.768394 2.198522 -0.059067 10 6 0 -0.518721 1.885099 1.282322 11 6 0 0.212378 -0.941799 1.649927 12 1 0 -1.291996 -2.582735 0.231873 13 1 0 -3.314640 -1.947959 -1.081164 14 1 0 0.517076 -1.972585 1.757785 15 16 0 2.329947 -0.091861 -0.923221 16 8 0 3.147684 -1.029064 -0.264014 17 8 0 2.099680 1.295178 -0.868372 18 1 0 0.398141 1.750633 1.838342 19 1 0 0.823066 -0.265406 2.230046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468661 1.346883 7 H 4.043146 2.702604 2.137643 3.486406 4.661015 8 H 1.088504 2.134009 3.470257 3.962031 3.393833 9 H 2.130415 1.090405 2.187208 3.497650 3.922651 10 C 3.673545 2.441371 1.343416 2.485390 3.777343 11 C 4.216985 3.778372 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497086 2.187469 1.089965 13 H 2.183589 3.392556 3.960416 3.470237 2.133898 14 H 4.879471 4.663684 3.487413 2.139082 2.706407 15 S 5.500667 5.029924 4.051925 3.670695 4.352268 16 O 6.428872 6.020239 4.880573 4.166989 4.820391 17 O 5.377697 4.638675 3.727472 3.882348 4.797908 18 H 4.600178 3.452973 2.142599 2.772582 4.217929 19 H 4.917701 4.218197 2.772813 2.142268 3.453273 6 7 8 9 10 6 C 0.000000 7 H 4.874289 0.000000 8 H 2.184027 4.764558 0.000000 9 H 3.441551 2.439239 2.494409 0.000000 10 C 4.214383 1.080446 4.572031 2.637913 0.000000 11 C 3.674202 4.022984 5.302571 4.654813 2.942957 12 H 2.130156 5.609911 4.305717 5.012467 4.654346 13 H 1.088980 5.932292 2.457694 4.305389 5.300525 14 H 4.047156 5.102709 5.937128 5.611898 4.022520 15 S 5.185214 4.827347 6.413859 5.655590 4.109464 16 O 5.877121 5.768720 7.404875 6.742351 4.932142 17 O 5.440148 3.904567 6.234112 5.016886 3.439406 18 H 4.916180 1.799437 5.560297 3.718562 1.080682 19 H 4.599790 3.728101 5.999874 4.920321 2.706149 11 12 13 14 15 11 C 0.000000 12 H 2.639449 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080275 2.444061 4.768888 0.000000 15 S 3.439125 4.545015 5.944023 3.743182 0.000000 16 O 3.505254 4.729752 6.578278 3.449348 1.407692 17 O 3.861062 5.268037 6.314909 4.481028 1.407092 18 H 2.705402 4.920913 5.998987 3.725988 3.840948 19 H 1.080271 3.719704 5.560190 1.797532 3.499128 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 4.439212 3.229392 0.000000 19 H 3.493903 3.696668 2.097237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486794 0.5511735 0.5055573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0089496433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoIRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132854891735E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020193 -0.000037966 -0.000004385 2 6 -0.000063703 -0.000031587 0.000012537 3 6 -0.000067108 -0.000003248 0.000034502 4 6 -0.000049898 -0.000006040 0.000082873 5 6 -0.000006684 -0.000003721 0.000031201 6 6 0.000014649 -0.000029521 -0.000005761 7 1 -0.000006437 -0.000000218 -0.000001095 8 1 -0.000000178 -0.000004932 -0.000001121 9 1 -0.000007141 -0.000004560 0.000001336 10 6 -0.000074524 0.000013237 0.000011458 11 6 -0.000129926 0.000028674 0.000132678 12 1 0.000001589 0.000001885 0.000002884 13 1 0.000007267 -0.000000060 -0.000000784 14 1 -0.000011087 0.000003598 0.000014221 15 16 0.000315150 0.000092013 -0.000170933 16 8 -0.000212400 -0.000042599 -0.000166030 17 8 0.000336208 0.000022099 0.000012936 18 1 -0.000007229 0.000002702 0.000001397 19 1 -0.000018353 0.000000244 0.000012085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336208 RMS 0.000082906 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048837376 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.11827 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11827 2 -0.00952 -11.84898 3 -0.00948 -11.57969 4 -0.00943 -11.31040 5 -0.00938 -11.04110 6 -0.00933 -10.77180 7 -0.00928 -10.50251 8 -0.00922 -10.23321 9 -0.00917 -9.96392 10 -0.00910 -9.69463 11 -0.00904 -9.42533 12 -0.00897 -9.15604 13 -0.00890 -8.88675 14 -0.00882 -8.61745 15 -0.00874 -8.34815 16 -0.00865 -8.07885 17 -0.00856 -7.80954 18 -0.00846 -7.54023 19 -0.00835 -7.27092 20 -0.00823 -7.00161 21 -0.00811 -6.73229 22 -0.00798 -6.46297 23 -0.00784 -6.19366 24 -0.00768 -5.92434 25 -0.00752 -5.65503 26 -0.00734 -5.38571 27 -0.00715 -5.11640 28 -0.00695 -4.84709 29 -0.00673 -4.57778 30 -0.00649 -4.30847 31 -0.00623 -4.03917 32 -0.00595 -3.76986 33 -0.00564 -3.50056 34 -0.00531 -3.23126 35 -0.00494 -2.96196 36 -0.00454 -2.69267 37 -0.00411 -2.42338 38 -0.00365 -2.15409 39 -0.00315 -1.88481 40 -0.00262 -1.61553 41 -0.00207 -1.34625 42 -0.00151 -1.07697 43 -0.00098 -0.80770 44 -0.00050 -0.53845 45 -0.00014 -0.26923 46 0.00000 0.00000 47 -0.00020 0.26924 48 -0.00092 0.53841 49 -0.00239 0.80765 50 -0.00481 1.07691 51 -0.00832 1.34619 52 -0.01290 1.61547 53 -0.01839 1.88477 54 -0.02451 2.15406 55 -0.03096 2.42335 56 -0.03739 2.69264 57 -0.04352 2.96189 58 -0.04903 3.23106 59 -0.05371 3.50002 60 -0.05745 3.76853 61 -0.06033 4.03663 62 -0.06255 4.30485 63 -0.06428 4.57311 64 -0.06564 4.84140 65 -0.06675 5.11001 66 -0.06768 5.37887 67 -0.06846 5.64783 68 -0.06912 5.91678 69 -0.06968 6.18568 70 -0.07015 6.45454 71 -0.07056 6.72342 72 -0.07093 6.99238 73 -0.07126 7.26143 74 -0.07156 7.53056 75 -0.07184 7.79974 76 -0.07210 8.06895 77 -0.07234 8.33818 78 -0.07257 8.60743 79 -0.07279 8.87668 80 -0.07299 9.14594 81 -0.07318 9.41521 82 -0.07336 9.68450 83 -0.07354 9.95378 84 -0.07370 10.22308 85 -0.07385 10.49238 86 -0.07400 10.76169 87 -0.07414 11.03100 88 -0.07427 11.30031 89 -0.07439 11.56962 90 -0.07450 11.83894 91 -0.07460 12.10825 92 -0.07470 12.37757 93 -0.07479 12.64688 94 -0.07487 12.91620 95 -0.07494 13.18551 96 -0.07500 13.45483 97 -0.07506 13.72414 98 -0.07510 13.99346 99 -0.07514 14.26278 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155830 0.181578 -0.625191 2 6 0 -2.456772 1.154734 -0.010278 3 6 0 -1.229383 0.874479 0.754712 4 6 0 -0.826613 -0.550281 0.893365 5 6 0 -1.625903 -1.547642 0.160380 6 6 0 -2.719849 -1.207768 -0.548042 7 1 0 -0.797226 2.924111 1.181057 8 1 0 -4.059960 0.391283 -1.193886 9 1 0 -2.768394 2.198522 -0.059067 10 6 0 -0.518721 1.885099 1.282322 11 6 0 0.212378 -0.941799 1.649927 12 1 0 -1.291996 -2.582735 0.231873 13 1 0 -3.314640 -1.947959 -1.081164 14 1 0 0.517076 -1.972585 1.757785 15 16 0 2.329947 -0.091861 -0.923221 16 8 0 3.147684 -1.029064 -0.264014 17 8 0 2.099680 1.295178 -0.868372 18 1 0 0.398141 1.750633 1.838342 19 1 0 0.823066 -0.265406 2.230046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468661 1.346883 7 H 4.043146 2.702604 2.137643 3.486406 4.661015 8 H 1.088504 2.134009 3.470257 3.962031 3.393833 9 H 2.130415 1.090405 2.187208 3.497650 3.922651 10 C 3.673545 2.441371 1.343416 2.485390 3.777343 11 C 4.216985 3.778372 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497086 2.187469 1.089965 13 H 2.183589 3.392556 3.960416 3.470237 2.133898 14 H 4.879471 4.663684 3.487413 2.139082 2.706407 15 S 5.500667 5.029924 4.051925 3.670695 4.352268 16 O 6.428872 6.020239 4.880573 4.166989 4.820391 17 O 5.377697 4.638675 3.727472 3.882348 4.797908 18 H 4.600178 3.452973 2.142599 2.772582 4.217929 19 H 4.917701 4.218197 2.772813 2.142268 3.453273 6 7 8 9 10 6 C 0.000000 7 H 4.874289 0.000000 8 H 2.184027 4.764558 0.000000 9 H 3.441551 2.439239 2.494409 0.000000 10 C 4.214383 1.080446 4.572031 2.637913 0.000000 11 C 3.674202 4.022984 5.302571 4.654813 2.942957 12 H 2.130156 5.609911 4.305717 5.012467 4.654346 13 H 1.088980 5.932292 2.457694 4.305389 5.300525 14 H 4.047156 5.102709 5.937128 5.611898 4.022520 15 S 5.185214 4.827347 6.413859 5.655590 4.109464 16 O 5.877121 5.768720 7.404875 6.742351 4.932142 17 O 5.440148 3.904567 6.234112 5.016886 3.439406 18 H 4.916180 1.799437 5.560297 3.718562 1.080682 19 H 4.599790 3.728101 5.999874 4.920321 2.706149 11 12 13 14 15 11 C 0.000000 12 H 2.639449 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080275 2.444061 4.768888 0.000000 15 S 3.439125 4.545015 5.944023 3.743182 0.000000 16 O 3.505254 4.729752 6.578278 3.449348 1.407692 17 O 3.861062 5.268037 6.314909 4.481028 1.407092 18 H 2.705402 4.920913 5.998987 3.725988 3.840948 19 H 1.080271 3.719704 5.560190 1.797532 3.499128 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 4.439212 3.229392 0.000000 19 H 3.493903 3.696668 2.097237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486794 0.5511735 0.5055573 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968032 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188132 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123516 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849362 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389934 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837127 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854294 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.570555 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840999 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838013 Mulliken charges: 1 1 C -0.155890 2 C -0.149573 3 C 0.031968 4 C 0.069110 5 C -0.188132 6 C -0.123516 7 H 0.157205 8 H 0.148142 9 H 0.150638 10 C -0.330071 11 C -0.389934 12 H 0.152480 13 H 0.145166 14 H 0.162873 15 S 1.145706 16 O -0.576602 17 O -0.570555 18 H 0.159001 19 H 0.161987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001064 3 C 0.031968 4 C 0.069110 5 C -0.035652 6 C 0.021650 10 C -0.013866 11 C -0.065074 15 S 1.145706 16 O -0.576602 17 O -0.570555 APT charges: 1 1 C -0.155890 2 C -0.149573 3 C 0.031968 4 C 0.069110 5 C -0.188132 6 C -0.123516 7 H 0.157205 8 H 0.148142 9 H 0.150638 10 C -0.330071 11 C -0.389934 12 H 0.152480 13 H 0.145166 14 H 0.162873 15 S 1.145706 16 O -0.576602 17 O -0.570555 18 H 0.159001 19 H 0.161987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001064 3 C 0.031968 4 C 0.069110 5 C -0.035652 6 C 0.021650 10 C -0.013866 11 C -0.065074 15 S 1.145706 16 O -0.576602 17 O -0.570555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220089496433D+02 E-N=-5.727538966131D+02 KE=-3.406294414954D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.259 -13.844 114.516 39.665 -1.436 43.585 This type of calculation cannot be archived. IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 9 minutes 25.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 16:46:32 2017.