Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12936. 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 20-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\chel etropic-irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65605 0.72992 -0.64527 C -0.65604 -0.72992 -0.64527 C -1.80164 -1.41358 -0.05879 C -2.85283 -0.724 0.44644 C -2.85283 0.72399 0.44645 C -1.80165 1.41358 -0.05878 H -1.7839 -2.50333 -0.05895 H -3.71958 -1.23184 0.86826 H -3.71958 1.23182 0.86827 H -1.78391 2.50333 -0.05894 C 0.48517 1.41321 -0.99083 H 1.17755 1.09227 -1.76334 H 0.60158 2.46556 -0.75833 C 0.48518 -1.41319 -0.99082 H 0.60159 -2.46555 -0.75833 H 1.17755 -1.09226 -1.76334 S 1.81077 -0.00001 0.37047 O 3.12575 0. -0.18044 O 1.42181 0.00001 1.74024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656047 0.729923 -0.645266 2 6 0 -0.656044 -0.729921 -0.645265 3 6 0 -1.801638 -1.413582 -0.058786 4 6 0 -2.852829 -0.723997 0.446444 5 6 0 -2.852832 0.723987 0.446445 6 6 0 -1.801645 1.413578 -0.058784 7 1 0 -1.783895 -2.503329 -0.058946 8 1 0 -3.719577 -1.231835 0.868264 9 1 0 -3.719581 1.231820 0.868268 10 1 0 -1.783907 2.503325 -0.058942 11 6 0 0.485168 1.413205 -0.990831 12 1 0 1.177552 1.092271 -1.763335 13 1 0 0.601576 2.465563 -0.758332 14 6 0 0.485181 -1.413194 -0.990824 15 1 0 0.601591 -2.465554 -0.758330 16 1 0 1.177552 -1.092259 -1.763341 17 16 0 1.810771 -0.000005 0.370466 18 8 0 3.125749 -0.000003 -0.180438 19 8 0 1.421808 0.000014 1.740244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500190 1.457304 0.000000 4 C 2.851590 2.453106 1.354912 0.000000 5 C 2.453107 2.851588 2.435050 1.447984 0.000000 6 C 1.457306 2.500190 2.827160 2.435050 1.354912 7 H 3.474152 2.181924 1.089891 2.136366 3.437094 8 H 3.940112 3.453682 2.137977 1.089534 2.180463 9 H 3.453683 3.940110 3.396481 2.180462 1.089533 10 H 2.181925 3.474152 3.916947 3.437094 2.136366 11 C 1.374286 2.452503 3.753520 4.216114 3.699058 12 H 2.177948 2.816476 4.249748 4.942259 4.611156 13 H 2.146356 3.435915 4.616554 4.853627 4.051853 14 C 2.452501 1.374288 2.469461 3.699060 4.216114 15 H 3.435915 2.146358 2.715054 4.051854 4.853627 16 H 2.816474 2.177948 3.447366 4.611154 4.942256 17 S 2.765809 2.765802 3.902814 4.720074 4.720077 18 O 3.879541 3.879536 5.127587 6.054795 6.054798 19 O 3.246676 3.246679 3.952893 4.524448 4.524445 6 7 8 9 10 6 C 0.000000 7 H 3.916947 0.000000 8 H 3.396482 2.494650 0.000000 9 H 2.137976 4.307893 2.463655 0.000000 10 H 1.089891 5.006654 4.307894 2.494650 0.000000 11 C 2.469459 4.621287 5.303994 4.600985 2.684303 12 H 3.447368 4.960186 6.025666 5.561180 3.696792 13 H 2.715053 5.556033 5.915144 4.779158 2.486182 14 C 3.753520 2.684306 4.600988 5.303993 4.621286 15 H 4.616554 2.486183 4.779159 5.915144 5.556033 16 H 4.249747 3.696789 5.561178 6.025664 4.960185 17 S 3.902822 4.401437 5.687702 5.687705 4.401450 18 O 5.127594 5.512350 7.033895 7.033898 5.512362 19 O 3.952887 4.447510 5.358324 5.358318 4.447499 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084004 1.796583 0.000000 14 C 2.826399 2.711735 3.887461 0.000000 15 H 3.887465 3.741642 4.931117 1.084005 0.000000 16 H 2.711737 2.184530 3.741643 1.085891 1.796585 17 S 2.368019 2.479343 2.969068 2.367995 2.969045 18 O 3.102670 2.737535 3.575532 3.102649 3.575510 19 O 3.214525 3.678009 3.604802 3.214523 3.604810 16 17 18 19 16 H 0.000000 17 S 2.479338 0.000000 18 O 2.737531 1.425715 0.000000 19 O 3.678020 1.423933 2.567574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052932 0.7011239 0.6546396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7121039710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173763461E-02 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.82D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948797 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844514 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412635 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834115 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412632 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659599 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643909 Mulliken charges: 1 1 C 0.051209 2 C 0.051203 3 C -0.172169 4 C -0.125513 5 C -0.125512 6 C -0.172170 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 C -0.412635 12 H 0.175703 13 H 0.165885 14 C -0.412632 15 H 0.165884 16 H 0.175703 17 S 1.340401 18 O -0.672875 19 O -0.643909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051203 3 C -0.016683 4 C 0.024714 5 C 0.024715 6 C -0.016684 11 C -0.071047 14 C -0.071044 17 S 1.340401 18 O -0.672875 19 O -0.643909 APT charges: 1 1 C 0.051209 2 C 0.051203 3 C -0.172169 4 C -0.125513 5 C -0.125512 6 C -0.172170 7 H 0.155486 8 H 0.150227 9 H 0.150227 10 H 0.155486 11 C -0.412635 12 H 0.175703 13 H 0.165885 14 C -0.412632 15 H 0.165884 16 H 0.175703 17 S 1.340401 18 O -0.672875 19 O -0.643909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051209 2 C 0.051203 3 C -0.016683 4 C 0.024714 5 C 0.024715 6 C -0.016684 11 C -0.071047 14 C -0.071044 17 S 1.340401 18 O -0.672875 19 O -0.643909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377121039710D+02 E-N=-6.035231090138D+02 KE=-3.434126027062D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.069 0.000 83.335 -27.280 0.000 56.606 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002694 0.000002645 -0.000001499 2 6 0.000004444 -0.000002700 -0.000001887 3 6 -0.000001896 -0.000000284 0.000001521 4 6 0.000001053 -0.000001232 -0.000000543 5 6 0.000000966 0.000001015 -0.000000228 6 6 -0.000001367 0.000000076 0.000001076 7 1 -0.000000035 -0.000000032 -0.000000063 8 1 -0.000000084 -0.000000050 0.000000027 9 1 -0.000000319 0.000000178 0.000000062 10 1 -0.000000012 0.000000047 -0.000000075 11 6 -0.000003819 -0.000000326 -0.000001662 12 1 0.000000111 0.000000033 0.000000541 13 1 0.000000030 0.000000105 0.000000293 14 6 -0.000005716 -0.000000153 -0.000002554 15 1 0.000000295 0.000000464 0.000000552 16 1 0.000000255 -0.000000100 0.000001057 17 16 0.000002764 0.000000819 0.000002536 18 8 0.000000656 -0.000000160 -0.000000134 19 8 -0.000000020 -0.000000346 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005716 RMS 0.000001547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 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 -0.701731 0.727124 -0.663487 2 6 0 -0.701728 -0.727122 -0.663486 3 6 0 -1.843970 -1.412903 -0.080266 4 6 0 -2.896769 -0.722811 0.426030 5 6 0 -2.896772 0.722801 0.426031 6 6 0 -1.843977 1.412899 -0.080264 7 1 0 -1.826504 -2.502518 -0.080276 8 1 0 -3.762671 -1.232242 0.847594 9 1 0 -3.762675 1.232227 0.847598 10 1 0 -1.826516 2.502514 -0.080272 11 6 0 0.453941 1.404515 -0.998324 12 1 0 1.125759 1.095239 -1.794437 13 1 0 0.572241 2.455229 -0.758540 14 6 0 0.453954 -1.404504 -0.998317 15 1 0 0.572256 -2.455220 -0.758538 16 1 0 1.125759 -1.095227 -1.794442 17 16 0 1.758982 -0.000005 0.341446 18 8 0 3.080201 -0.000003 -0.198855 19 8 0 1.379316 0.000014 1.716057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454246 0.000000 3 C 2.494910 1.454359 0.000000 4 C 2.847377 2.450566 1.356816 0.000000 5 C 2.450567 2.847375 2.434330 1.445612 0.000000 6 C 1.454360 2.494910 2.825802 2.434330 1.356815 7 H 3.469271 2.181120 1.089755 2.137562 3.435768 8 H 3.935967 3.450780 2.138919 1.089505 2.179378 9 H 3.450780 3.935965 3.396921 2.179377 1.089504 10 H 2.181122 3.469270 3.915456 3.435768 2.137561 11 C 1.380779 2.447767 3.749809 4.216818 3.704159 12 H 2.180430 2.817757 4.248347 4.941307 4.609767 13 H 2.149043 3.429197 4.610920 4.851513 4.054450 14 C 2.447765 1.380781 2.474539 3.704162 4.216818 15 H 3.429197 2.149044 2.717467 4.054451 4.851513 16 H 2.817755 2.180429 3.443634 4.609764 4.941304 17 S 2.755669 2.755663 3.892992 4.712284 4.712287 18 O 3.879124 3.879120 5.124238 6.052860 6.052862 19 O 3.243713 3.243716 3.951289 4.524550 4.524546 6 7 8 9 10 6 C 0.000000 7 H 3.915456 0.000000 8 H 3.396921 2.494651 0.000000 9 H 2.138918 4.307902 2.464469 0.000000 10 H 1.089755 5.005032 4.307903 2.494650 0.000000 11 C 2.474537 4.616075 5.304687 4.606186 2.692379 12 H 3.443637 4.959643 6.024470 5.558408 3.692521 13 H 2.717466 5.549169 5.913422 4.781935 2.493255 14 C 3.749809 2.692382 4.606189 5.304687 4.616074 15 H 4.610920 2.493256 4.781937 5.913422 5.549169 16 H 4.248346 3.692519 5.558406 6.024467 4.959642 17 S 3.893000 4.392736 5.680074 5.680077 4.392749 18 O 5.124245 5.509301 7.031242 7.031245 5.509313 19 O 3.951282 4.445982 5.358424 5.358417 4.445972 11 12 13 14 15 11 C 0.000000 12 H 1.086640 0.000000 13 H 1.084201 1.796953 0.000000 14 C 2.809018 2.708107 3.868982 0.000000 15 H 3.868986 3.739681 4.910449 1.084202 0.000000 16 H 2.708109 2.190466 3.739681 1.086642 1.796955 17 S 2.338972 2.482443 2.940492 2.338948 2.940470 18 O 3.083677 2.750505 3.554051 3.083656 3.554030 19 O 3.193244 3.686105 3.578139 3.193241 3.578147 16 17 18 19 16 H 0.000000 17 S 2.482438 0.000000 18 O 2.750501 1.427427 0.000000 19 O 3.686115 1.426079 2.561230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207493 0.7029775 0.6560927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0030123453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.082135 0.000000 -0.037860 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369957726787E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.90D-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 -0.001045472 -0.000969904 0.000637096 2 6 -0.001043719 0.000969844 0.000636716 3 6 0.000521331 0.000139210 -0.000491749 4 6 -0.000230107 0.000526235 -0.000003382 5 6 -0.000230188 -0.000526458 -0.000003066 6 6 0.000521865 -0.000139417 -0.000492194 7 1 0.000018201 0.000016617 -0.000015604 8 1 0.000014892 -0.000004689 -0.000004456 9 1 0.000014656 0.000004817 -0.000004421 10 1 0.000018224 -0.000016603 -0.000015616 11 6 0.003551437 -0.002004921 0.002773233 12 1 -0.000363427 0.000212296 -0.000127445 13 1 0.000221416 -0.000202658 0.000294805 14 6 0.003549570 0.002004472 0.002772414 15 1 0.000221674 0.000203220 0.000295060 16 1 -0.000363280 -0.000212368 -0.000126915 17 16 -0.005026543 0.000000903 -0.005393643 18 8 -0.000666302 -0.000000184 0.000507098 19 8 0.000315771 -0.000000412 -0.001237932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393643 RMS 0.001405896 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 = 0.000004814 at pt 43 Maximum DWI gradient std dev = 0.055017627 at pt 41 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 -0.704697 0.723807 -0.661237 2 6 0 -0.704693 -0.723805 -0.661237 3 6 0 -1.842503 -1.412148 -0.081971 4 6 0 -2.897383 -0.721194 0.425861 5 6 0 -2.897386 0.721184 0.425862 6 6 0 -1.842510 1.412144 -0.081969 7 1 0 -1.825526 -2.501597 -0.081226 8 1 0 -3.762011 -1.232689 0.847422 9 1 0 -3.762016 1.232674 0.847425 10 1 0 -1.825538 2.501593 -0.081223 11 6 0 0.467059 1.395679 -0.986116 12 1 0 1.114941 1.100676 -1.807495 13 1 0 0.584126 2.445662 -0.741876 14 6 0 0.467069 -1.395670 -0.986110 15 1 0 0.584141 -2.445653 -0.741870 16 1 0 1.114945 -1.100667 -1.807495 17 16 0 1.751037 -0.000003 0.332919 18 8 0 3.078200 -0.000004 -0.197251 19 8 0 1.380345 0.000012 1.712303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447612 0.000000 3 C 2.488465 1.450509 0.000000 4 C 2.842126 2.447381 1.359442 0.000000 5 C 2.447382 2.842126 2.433470 1.442378 0.000000 6 C 1.450509 2.488464 2.824291 2.433470 1.359442 7 H 3.463510 2.180189 1.089582 2.139123 3.433997 8 H 3.930788 3.447057 2.140207 1.089460 2.177822 9 H 3.447058 3.930788 3.397556 2.177822 1.089460 10 H 2.180189 3.463510 3.913777 3.433997 2.139123 11 C 1.389234 2.443515 3.746391 4.218329 3.710541 12 H 2.183351 2.820232 4.247140 4.940226 4.607675 13 H 2.152290 3.422438 4.605074 4.849071 4.056891 14 C 2.443514 1.389235 2.480296 3.710542 4.218329 15 H 3.422438 2.152291 2.718861 4.056891 4.849071 16 H 2.820232 2.183350 3.438162 4.607673 4.940225 17 S 2.746431 2.746425 3.883275 4.704951 4.704954 18 O 3.879368 3.879362 5.120621 6.051113 6.051116 19 O 3.241138 3.241140 3.949730 4.524824 4.524821 6 7 8 9 10 6 C 0.000000 7 H 3.913777 0.000000 8 H 3.397556 2.494491 0.000000 9 H 2.140207 4.307803 2.465363 0.000000 10 H 1.089582 5.003190 4.307803 2.494491 0.000000 11 C 2.480295 4.611240 5.306149 4.612323 2.701459 12 H 3.438164 4.960114 6.023109 5.554344 3.686326 13 H 2.718861 5.542405 5.911433 4.783949 2.499215 14 C 3.746391 2.701460 4.612323 5.306148 4.611239 15 H 4.605073 2.499216 4.783949 5.911432 5.542405 16 H 4.247140 3.686324 5.554342 6.023108 4.960114 17 S 3.883282 4.384210 5.672560 5.672563 4.384221 18 O 5.120629 5.506175 7.028466 7.028470 5.506187 19 O 3.949725 4.444368 5.358302 5.358297 4.444359 11 12 13 14 15 11 C 0.000000 12 H 1.086941 0.000000 13 H 1.084353 1.796189 0.000000 14 C 2.791349 2.706687 3.850868 0.000000 15 H 3.850869 3.740822 4.891315 1.084354 0.000000 16 H 2.706689 2.201343 3.740824 1.086942 1.796189 17 S 2.310061 2.489475 2.915158 2.310043 2.915137 18 O 3.064032 2.767447 3.535294 3.064014 3.535270 19 O 3.172293 3.697415 3.555020 3.172292 3.555023 16 17 18 19 16 H 0.000000 17 S 2.489468 0.000000 18 O 2.767439 1.429140 0.000000 19 O 3.697420 1.428325 2.555212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360201 0.7046844 0.6575042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2773706624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000057 0.000000 0.000047 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263482036888E-02 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002109306 -0.001977127 0.001448597 2 6 -0.002109293 0.001977045 0.001448557 3 6 0.001057579 0.000385670 -0.001120458 4 6 -0.000484756 0.001130156 -0.000036306 5 6 -0.000484755 -0.001130158 -0.000036313 6 6 0.001057597 -0.000385682 -0.001120524 7 1 0.000045955 0.000042715 -0.000039209 8 1 0.000036013 -0.000017590 -0.000004036 9 1 0.000036012 0.000017591 -0.000004042 10 1 0.000045955 -0.000042716 -0.000039221 11 6 0.008002508 -0.004965244 0.006704957 12 1 -0.000714055 0.000392819 -0.000447898 13 1 0.000536836 -0.000453772 0.000726306 14 6 0.008002117 0.004964939 0.006704896 15 1 0.000536790 0.000453762 0.000726301 16 1 -0.000713974 -0.000392835 -0.000447937 17 16 -0.011920270 0.000000949 -0.012772180 18 8 -0.001570567 -0.000000134 0.001177376 19 8 0.000749614 -0.000000387 -0.002868867 ------------------------------------------------------------------- Cartesian Forces: Max 0.012772180 RMS 0.003292547 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 = 0.000005566 at pt 69 Maximum DWI gradient std dev = 0.025450472 at pt 21 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 -0.708101 0.720447 -0.658744 2 6 0 -0.708097 -0.720445 -0.658743 3 6 0 -1.840858 -1.411416 -0.083874 4 6 0 -2.898143 -0.719315 0.425755 5 6 0 -2.898147 0.719305 0.425756 6 6 0 -1.840865 1.411411 -0.083873 7 1 0 -1.824580 -2.500687 -0.082008 8 1 0 -3.761255 -1.233154 0.847428 9 1 0 -3.761260 1.233140 0.847432 10 1 0 -1.824592 2.500683 -0.082005 11 6 0 0.480602 1.386915 -0.974150 12 1 0 1.102858 1.107458 -1.820767 13 1 0 0.595019 2.436630 -0.726785 14 6 0 0.480611 -1.386906 -0.974145 15 1 0 0.595034 -2.436621 -0.726780 16 1 0 1.102862 -1.107450 -1.820767 17 16 0 1.743272 -0.000003 0.324595 18 8 0 3.076159 -0.000004 -0.195742 19 8 0 1.381303 0.000012 1.708622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440891 0.000000 3 C 2.481623 1.446051 0.000000 4 C 2.836430 2.443857 1.362563 0.000000 5 C 2.443858 2.836430 2.432602 1.438620 0.000000 6 C 1.446051 2.481622 2.822827 2.432602 1.362563 7 H 3.457579 2.179087 1.089395 2.140945 3.432014 8 H 3.925158 3.442847 2.141734 1.089404 2.175974 9 H 3.442848 3.925157 3.398374 2.175974 1.089404 10 H 2.179088 3.457579 3.912133 3.432014 2.140945 11 C 1.398812 2.439969 3.743317 4.220410 3.717712 12 H 2.186240 2.823312 4.245820 4.938823 4.604950 13 H 2.155931 3.416118 4.599379 4.846702 4.059527 14 C 2.439969 1.398813 2.486444 3.717712 4.220409 15 H 3.416118 2.155931 2.719916 4.059527 4.846701 16 H 2.823312 2.186240 3.431425 4.604949 4.938823 17 S 2.737742 2.737737 3.873619 4.697913 4.697915 18 O 3.879954 3.879948 5.116801 6.049459 6.049462 19 O 3.238681 3.238683 3.948100 4.525134 4.525132 6 7 8 9 10 6 C 0.000000 7 H 3.912133 0.000000 8 H 3.398374 2.494234 0.000000 9 H 2.141734 4.307673 2.466294 0.000000 10 H 1.089395 5.001370 4.307673 2.494234 0.000000 11 C 2.486444 4.606868 5.308131 4.619004 2.711148 12 H 3.431427 4.961037 6.021406 5.549299 3.678904 13 H 2.719916 5.536000 5.909534 4.785783 2.504868 14 C 3.743317 2.711148 4.619004 5.308131 4.606867 15 H 4.599379 2.504869 4.785783 5.909533 5.536000 16 H 4.245821 3.678901 5.549297 6.021406 4.961039 17 S 3.873626 4.375879 5.665143 5.665146 4.375889 18 O 5.116809 5.503053 7.025603 7.025607 5.503065 19 O 3.948095 4.442695 5.358009 5.358004 4.442686 11 12 13 14 15 11 C 0.000000 12 H 1.087225 0.000000 13 H 1.084519 1.794824 0.000000 14 C 2.773821 2.706624 3.833236 0.000000 15 H 3.833238 3.743687 4.873250 1.084520 0.000000 16 H 2.706626 2.214908 3.743688 1.087226 1.794824 17 S 2.281363 2.497835 2.891550 2.281346 2.891530 18 O 3.044073 2.785874 3.517846 3.044056 3.517824 19 O 3.151513 3.709522 3.533632 3.151512 3.533636 16 17 18 19 16 H 0.000000 17 S 2.497828 0.000000 18 O 2.785865 1.430852 0.000000 19 O 3.709527 1.430578 2.549341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511412 0.7063180 0.6588693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5417246818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607728592684E-03 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 -0.003435356 -0.003029586 0.002539613 2 6 -0.003435391 0.003029499 0.002539591 3 6 0.001729078 0.000671570 -0.001965014 4 6 -0.000843236 0.001955683 -0.000063521 5 6 -0.000843219 -0.001955684 -0.000063548 6 6 0.001729107 -0.000671586 -0.001965067 7 1 0.000077737 0.000073217 -0.000057497 8 1 0.000066553 -0.000036126 0.000006946 9 1 0.000066553 0.000036128 0.000006939 10 1 0.000077739 -0.000073219 -0.000057509 11 6 0.013399227 -0.008530507 0.011347526 12 1 -0.001154177 0.000664803 -0.000858848 13 1 0.000859840 -0.000735827 0.001165794 14 6 0.013398966 0.008530255 0.011347488 15 1 0.000859780 0.000735792 0.001165767 16 1 -0.001154154 -0.000664843 -0.000858812 17 16 -0.019857948 0.000000985 -0.021302395 18 8 -0.002720957 -0.000000128 0.001878439 19 8 0.001179856 -0.000000427 -0.004805891 ------------------------------------------------------------------- Cartesian Forces: Max 0.021302395 RMS 0.005516444 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 = 0.000003318 at pt 70 Maximum DWI gradient std dev = 0.010984549 at pt 15 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # 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 -0.711636 0.717340 -0.656050 2 6 0 -0.711633 -0.717338 -0.656050 3 6 0 -1.839112 -1.410719 -0.085929 4 6 0 -2.899010 -0.717275 0.425675 5 6 0 -2.899013 0.717264 0.425677 6 6 0 -1.839119 1.410714 -0.085928 7 1 0 -1.823677 -2.499813 -0.082654 8 1 0 -3.760417 -1.233651 0.847583 9 1 0 -3.760422 1.233637 0.847586 10 1 0 -1.823689 2.499808 -0.082651 11 6 0 0.494361 1.378111 -0.962289 12 1 0 1.090047 1.115183 -1.833490 13 1 0 0.605352 2.427884 -0.712678 14 6 0 0.494371 -1.378103 -0.962283 15 1 0 0.605365 -2.427875 -0.712672 16 1 0 1.090051 -1.115175 -1.833490 17 16 0 1.735617 -0.000002 0.316374 18 8 0 3.074021 -0.000004 -0.194333 19 8 0 1.382175 0.000012 1.704897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434678 0.000000 3 C 2.474849 1.441189 0.000000 4 C 2.830699 2.440236 1.366012 0.000000 5 C 2.440236 2.830698 2.431757 1.434539 0.000000 6 C 1.441189 2.474848 2.821433 2.431757 1.366012 7 H 3.451882 2.177760 1.089208 2.142938 3.429918 8 H 3.919483 3.438397 2.143410 1.089345 2.173958 9 H 3.438398 3.919482 3.399337 2.173958 1.089345 10 H 2.177760 3.451882 3.910559 3.429918 2.142938 11 C 1.408840 2.437029 3.740412 4.222802 3.725340 12 H 2.188768 2.826756 4.244305 4.937035 4.601606 13 H 2.159542 3.410290 4.593810 4.844422 4.062345 14 C 2.437030 1.408841 2.492831 3.725340 4.222802 15 H 3.410290 2.159543 2.720824 4.062344 4.844421 16 H 2.826757 2.188768 3.423641 4.601605 4.937034 17 S 2.729329 2.729324 3.864021 4.691077 4.691079 18 O 3.880588 3.880583 5.112802 6.047809 6.047812 19 O 3.236152 3.236154 3.946379 4.525423 4.525420 6 7 8 9 10 6 C 0.000000 7 H 3.910559 0.000000 8 H 3.399338 2.493886 0.000000 9 H 2.143410 4.307548 2.467288 0.000000 10 H 1.089208 4.999621 4.307548 2.493886 0.000000 11 C 2.492830 4.602755 5.310374 4.625981 2.721272 12 H 3.423643 4.962198 6.019317 5.543397 3.670488 13 H 2.720825 5.529855 5.907722 4.787549 2.510447 14 C 3.740411 2.721273 4.625981 5.310374 4.602754 15 H 4.593809 2.510447 4.787548 5.907721 5.529855 16 H 4.244306 3.670485 5.543395 6.019317 4.962199 17 S 3.864028 4.367705 5.657779 5.657782 4.367715 18 O 5.112810 5.499905 7.022607 7.022612 5.499918 19 O 3.946375 4.440940 5.357533 5.357529 4.440932 11 12 13 14 15 11 C 0.000000 12 H 1.087642 0.000000 13 H 1.084733 1.792856 0.000000 14 C 2.756214 2.707454 3.815777 0.000000 15 H 3.815778 3.747587 4.855759 1.084734 0.000000 16 H 2.707456 2.230358 3.747588 1.087643 1.792856 17 S 2.252752 2.506454 2.868985 2.252736 2.868967 18 O 3.023839 2.804751 3.501092 3.023822 3.501071 19 O 3.130695 3.721442 3.513216 3.130695 3.513219 16 17 18 19 16 H 0.000000 17 S 2.506447 0.000000 18 O 2.804742 1.432531 0.000000 19 O 3.721446 1.432801 2.543505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662621 0.7079228 0.6602049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8034841946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246777035903E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-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=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-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 -0.004655654 -0.003723892 0.003773636 2 6 -0.004655683 0.003723793 0.003773620 3 6 0.002409257 0.000908577 -0.002886993 4 6 -0.001250352 0.002831876 -0.000104930 5 6 -0.001250329 -0.002831876 -0.000104958 6 6 0.002409297 -0.000908598 -0.002887045 7 1 0.000104456 0.000098913 -0.000068607 8 1 0.000101043 -0.000058336 0.000024750 9 1 0.000101044 0.000058339 0.000024742 10 1 0.000104459 -0.000098915 -0.000068621 11 6 0.018860117 -0.012197641 0.016058836 12 1 -0.001601567 0.000977040 -0.001203591 13 1 0.001175684 -0.001012296 0.001579109 14 6 0.018859848 0.012197385 0.016058842 15 1 0.001175612 0.001012256 0.001579069 16 1 -0.001601540 -0.000977083 -0.001203536 17 16 -0.027744608 0.000001060 -0.029888741 18 8 -0.004043425 -0.000000126 0.002482798 19 8 0.001502341 -0.000000476 -0.006938378 ------------------------------------------------------------------- Cartesian Forces: Max 0.029888741 RMS 0.007756424 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 = 0.000002986 at pt 13 Maximum DWI gradient std dev = 0.007488138 at pt 12 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # 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 -0.715016 0.714706 -0.653195 2 6 0 -0.715012 -0.714704 -0.653194 3 6 0 -1.837355 -1.410075 -0.088080 4 6 0 -2.899940 -0.715177 0.425583 5 6 0 -2.899943 0.715167 0.425585 6 6 0 -1.837362 1.410071 -0.088078 7 1 0 -1.822834 -2.499000 -0.083203 8 1 0 -3.759517 -1.234193 0.847843 9 1 0 -3.759522 1.234178 0.847846 10 1 0 -1.822846 2.498995 -0.083200 11 6 0 0.508157 1.369169 -0.950390 12 1 0 1.077008 1.123496 -1.845033 13 1 0 0.615540 2.419203 -0.699000 14 6 0 0.508166 -1.369160 -0.950385 15 1 0 0.615553 -2.419195 -0.698995 16 1 0 1.077013 -1.123488 -1.845033 17 16 0 1.728003 -0.000002 0.308150 18 8 0 3.071735 -0.000004 -0.193014 19 8 0 1.382951 0.000011 1.701012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429410 0.000000 3 C 2.468541 1.436158 0.000000 4 C 2.825283 2.436734 1.369606 0.000000 5 C 2.436734 2.825282 2.430967 1.430344 0.000000 6 C 1.436158 2.468541 2.820146 2.430967 1.369606 7 H 3.446746 2.176205 1.089032 2.145004 3.427812 8 H 3.914117 3.433947 2.145133 1.089290 2.171905 9 H 3.433948 3.914116 3.400406 2.171905 1.089290 10 H 2.176206 3.446745 3.909101 3.427813 2.145004 11 C 1.418731 2.434542 3.737540 4.225272 3.733118 12 H 2.190648 2.830335 4.242568 4.934829 4.597672 13 H 2.162819 3.404973 4.588386 4.842275 4.065347 14 C 2.434542 1.418732 2.499343 3.733118 4.225272 15 H 3.404973 2.162820 2.721819 4.065347 4.842274 16 H 2.830336 2.190647 3.415048 4.597670 4.934829 17 S 2.720906 2.720901 3.854488 4.684349 4.684351 18 O 3.880986 3.880981 5.108667 6.046076 6.046079 19 O 3.233349 3.233351 3.944562 4.525635 4.525633 6 7 8 9 10 6 C 0.000000 7 H 3.909101 0.000000 8 H 3.400406 2.493457 0.000000 9 H 2.145132 4.307462 2.468370 0.000000 10 H 1.089032 4.997995 4.307462 2.493457 0.000000 11 C 2.499342 4.598724 5.312643 4.633029 2.731684 12 H 3.415051 4.963427 6.016831 5.536775 3.661313 13 H 2.721819 5.523911 5.906026 4.789382 2.516208 14 C 3.737539 2.731685 4.633029 5.312642 4.598723 15 H 4.588386 2.516207 4.789382 5.906025 5.523910 16 H 4.242569 3.661310 5.536773 6.016831 4.963428 17 S 3.854494 4.359655 5.650431 5.650434 4.359664 18 O 5.108674 5.496712 7.019445 7.019449 5.496724 19 O 3.944557 4.439092 5.356878 5.356873 4.439085 11 12 13 14 15 11 C 0.000000 12 H 1.088271 0.000000 13 H 1.085035 1.790308 0.000000 14 C 2.738329 2.708747 3.798213 0.000000 15 H 3.798214 3.751933 4.838398 1.085035 0.000000 16 H 2.708749 2.246984 3.751934 1.088272 1.790309 17 S 2.224090 2.514406 2.846836 2.224074 2.846819 18 O 3.003362 2.823181 3.484462 3.003345 3.484441 19 O 3.109629 3.732326 3.493059 3.109628 3.493063 16 17 18 19 16 H 0.000000 17 S 2.514399 0.000000 18 O 2.823171 1.434148 0.000000 19 O 3.732329 1.434965 2.537582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815392 0.7095413 0.6615277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0694517988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651785586581E-02 A.U. after 17 cycles NFock= 16 Conv=0.79D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005338419 -0.003810027 0.004955035 2 6 -0.005338433 0.003809922 0.004955032 3 6 0.002924711 0.001034112 -0.003703747 4 6 -0.001613963 0.003530490 -0.000191206 5 6 -0.001613933 -0.003530495 -0.000191236 6 6 0.002924760 -0.001034133 -0.003703804 7 1 0.000119188 0.000112752 -0.000074223 8 1 0.000132650 -0.000081148 0.000043241 9 1 0.000132648 0.000081152 0.000043233 10 1 0.000119191 -0.000112756 -0.000074237 11 6 0.023433290 -0.015510548 0.020258910 12 1 -0.001951520 0.001255756 -0.001365022 13 1 0.001470949 -0.001259921 0.001947446 14 6 0.023432969 0.015510263 0.020258922 15 1 0.001470869 0.001259873 0.001947401 16 1 -0.001951480 -0.001255795 -0.001364954 17 16 -0.034584238 0.000001126 -0.037532051 18 8 -0.005420506 -0.000000115 0.002906135 19 8 0.001651268 -0.000000510 -0.009114875 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532051 RMS 0.009706486 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 = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005918459 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22132 # 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 -0.718033 0.712631 -0.650202 2 6 0 -0.718030 -0.712629 -0.650202 3 6 0 -1.835658 -1.409505 -0.090275 4 6 0 -2.900896 -0.713114 0.425446 5 6 0 -2.900899 0.713103 0.425447 6 6 0 -1.835665 1.409501 -0.090273 7 1 0 -1.822076 -2.498274 -0.083690 8 1 0 -3.758580 -1.234782 0.848168 9 1 0 -3.758585 1.234768 0.848171 10 1 0 -1.822087 2.498269 -0.083688 11 6 0 0.521847 1.360037 -0.938363 12 1 0 1.064194 1.132092 -1.854933 13 1 0 0.625883 2.410440 -0.685341 14 6 0 0.521857 -1.360029 -0.938358 15 1 0 0.625895 -2.410432 -0.685337 16 1 0 1.064198 -1.132084 -1.854931 17 16 0 1.720384 -0.000002 0.299849 18 8 0 3.069263 -0.000004 -0.191780 19 8 0 1.383624 0.000011 1.696880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425259 0.000000 3 C 2.462938 1.431170 0.000000 4 C 2.820400 2.433500 1.373193 0.000000 5 C 2.433501 2.820399 2.430262 1.426217 0.000000 6 C 1.431171 2.462938 2.819005 2.430262 1.373193 7 H 3.442347 2.174484 1.088873 2.147061 3.425788 8 H 3.909278 3.429680 2.146819 1.089245 2.169924 9 H 3.429680 3.909277 3.401544 2.169923 1.089245 10 H 2.174484 3.442346 3.907803 3.425788 2.147061 11 C 1.428102 2.432340 3.734629 4.227659 3.740815 12 H 2.191724 2.833847 4.240622 4.932225 4.593217 13 H 2.165618 3.400132 4.583151 4.840311 4.068537 14 C 2.432340 1.428103 2.505907 3.740815 4.227659 15 H 3.400132 2.165619 2.723087 4.068536 4.840309 16 H 2.833848 2.191724 3.405898 4.593215 4.932225 17 S 2.712254 2.712249 3.845040 4.677663 4.677665 18 O 3.880929 3.880924 5.104434 6.044195 6.044198 19 O 3.230106 3.230108 3.942644 4.525727 4.525724 6 7 8 9 10 6 C 0.000000 7 H 3.907803 0.000000 8 H 3.401544 2.492954 0.000000 9 H 2.146818 4.307439 2.469550 0.000000 10 H 1.088873 4.996543 4.307439 2.492954 0.000000 11 C 2.505907 4.594671 5.314776 4.639989 2.742275 12 H 3.405901 4.964615 6.013983 5.529603 3.651625 13 H 2.723088 5.518148 5.904474 4.791391 2.522352 14 C 3.734629 2.742276 4.639989 5.314775 4.594671 15 H 4.583150 2.522351 4.791390 5.904472 5.518147 16 H 4.240623 3.651622 5.529600 6.013983 4.964616 17 S 3.845046 4.351722 5.643083 5.643085 4.351731 18 O 5.104442 5.493471 7.016096 7.016101 5.493484 19 O 3.942639 4.437158 5.356052 5.356047 4.437150 11 12 13 14 15 11 C 0.000000 12 H 1.089127 0.000000 13 H 1.085444 1.787242 0.000000 14 C 2.720066 2.710148 3.780380 0.000000 15 H 3.780382 3.756266 4.820872 1.085445 0.000000 16 H 2.710150 2.264176 3.756267 1.089128 1.787242 17 S 2.195305 2.520973 2.824670 2.195290 2.824654 18 O 2.982687 2.840426 3.467557 2.982671 3.467536 19 O 3.088177 3.741526 3.472653 3.088176 3.472657 16 17 18 19 16 H 0.000000 17 S 2.520966 0.000000 18 O 2.840416 1.435679 0.000000 19 O 3.741529 1.437047 2.531485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970915 0.7112041 0.6628491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3445373014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113564917740E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-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 -0.005336881 -0.003363590 0.005968017 2 6 -0.005336882 0.003363480 0.005968026 3 6 0.003193805 0.001030005 -0.004306681 4 6 -0.001875609 0.003932677 -0.000337100 5 6 -0.001875582 -0.003932680 -0.000337130 6 6 0.003193859 -0.001030034 -0.004306739 7 1 0.000120053 0.000113031 -0.000077608 8 1 0.000156621 -0.000101718 0.000057247 9 1 0.000156622 0.000101721 0.000057239 10 1 0.000120057 -0.000113033 -0.000077622 11 6 0.026663425 -0.018197665 0.023650824 12 1 -0.002147191 0.001457158 -0.001319466 13 1 0.001733491 -0.001465642 0.002262983 14 6 0.026663035 0.018197330 0.023650819 15 1 0.001733403 0.001465591 0.002262928 16 1 -0.002147143 -0.001457197 -0.001319388 17 16 -0.039886244 0.000001209 -0.043716642 18 8 -0.006743089 -0.000000103 0.003124283 19 8 0.001614251 -0.000000539 -0.011203990 ------------------------------------------------------------------- Cartesian Forces: Max 0.043716642 RMS 0.011219171 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698436 at pt 24 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46560 # 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 -0.720574 0.711098 -0.647081 2 6 0 -0.720570 -0.711097 -0.647080 3 6 0 -1.834067 -1.409025 -0.092475 4 6 0 -2.901852 -0.711146 0.425238 5 6 0 -2.901855 0.711136 0.425239 6 6 0 -1.834074 1.409021 -0.092474 7 1 0 -1.821422 -2.497654 -0.084148 8 1 0 -3.757628 -1.235416 0.848520 9 1 0 -3.757633 1.235401 0.848523 10 1 0 -1.821434 2.497650 -0.084146 11 6 0 0.535338 1.350722 -0.926162 12 1 0 1.051975 1.140746 -1.862910 13 1 0 0.636545 2.401527 -0.671448 14 6 0 0.535347 -1.350714 -0.926157 15 1 0 0.636557 -2.401520 -0.671444 16 1 0 1.051979 -1.140739 -1.862908 17 16 0 1.712743 -0.000001 0.291432 18 8 0 3.066588 -0.000004 -0.190632 19 8 0 1.384182 0.000011 1.692446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422195 0.000000 3 C 2.458124 1.426382 0.000000 4 C 2.816135 2.430608 1.376672 0.000000 5 C 2.430608 2.816135 2.429667 1.422282 0.000000 6 C 1.426382 2.458124 2.818046 2.429667 1.376672 7 H 3.438728 2.172683 1.088734 2.149049 3.423907 8 H 3.905052 3.425704 2.148418 1.089210 2.168082 9 H 3.425704 3.905052 3.402730 2.168082 1.089210 10 H 2.172684 3.438728 3.906704 3.423908 2.149049 11 C 1.436774 2.430285 3.731664 4.229876 3.748286 12 H 2.191978 2.837161 4.238515 4.929287 4.588350 13 H 2.167929 3.395701 4.578148 4.838564 4.071906 14 C 2.430286 1.436775 2.512478 3.748286 4.229876 15 H 3.395701 2.167929 2.724744 4.071905 4.838563 16 H 2.837161 2.191977 3.396421 4.588349 4.929286 17 S 2.703239 2.703234 3.835700 4.670987 4.670988 18 O 3.880284 3.880279 5.100137 6.042126 6.042129 19 O 3.226302 3.226304 3.940616 4.525665 4.525662 6 7 8 9 10 6 C 0.000000 7 H 3.906704 0.000000 8 H 3.402730 2.492390 0.000000 9 H 2.148418 4.307492 2.470817 0.000000 10 H 1.088734 4.995304 4.307492 2.492390 0.000000 11 C 2.512478 4.590566 5.316687 4.646763 2.752964 12 H 3.396423 4.965718 6.010846 5.522060 3.641657 13 H 2.724745 5.512576 5.903085 4.793637 2.528996 14 C 3.731664 2.752964 4.646763 5.316686 4.590566 15 H 4.578148 2.528995 4.793636 5.903083 5.512576 16 H 4.238516 3.641653 5.522058 6.010846 4.965720 17 S 3.835706 4.343921 5.635739 5.635742 4.343930 18 O 5.100144 5.490195 7.012560 7.012564 5.490207 19 O 3.940611 4.435145 5.355063 5.355058 4.435138 11 12 13 14 15 11 C 0.000000 12 H 1.090183 0.000000 13 H 1.085963 1.783741 0.000000 14 C 2.701435 2.711417 3.762237 0.000000 15 H 3.762239 3.760294 4.803047 1.085963 0.000000 16 H 2.711418 2.281485 3.760294 1.090184 1.783741 17 S 2.166396 2.525690 2.802263 2.166382 2.802248 18 O 2.961873 2.855957 3.450166 2.961857 3.450146 19 O 3.066279 3.748626 3.451701 3.066278 3.451705 16 17 18 19 16 H 0.000000 17 S 2.525683 0.000000 18 O 2.855947 1.437109 0.000000 19 O 3.748628 1.439025 2.525169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129874 0.7129286 0.6641749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6315461819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167650808214E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004759426 -0.002625029 0.006791070 2 6 -0.004759421 0.002624923 0.006791083 3 6 0.003234383 0.000913098 -0.004675861 4 6 -0.002022488 0.004040511 -0.000539720 5 6 -0.002022451 -0.004040521 -0.000539754 6 6 0.003234441 -0.000913121 -0.004675929 7 1 0.000109124 0.000101928 -0.000081726 8 1 0.000171448 -0.000118019 0.000063805 9 1 0.000171445 0.000118025 0.000063799 10 1 0.000109128 -0.000101936 -0.000081741 11 6 0.028553982 -0.020155874 0.026180290 12 1 -0.002184234 0.001573422 -0.001109707 13 1 0.001953445 -0.001622630 0.002524425 14 6 0.028553515 0.020155477 0.026180241 15 1 0.001953352 0.001622571 0.002524376 16 1 -0.002184175 -0.001573451 -0.001109632 17 16 -0.043587375 0.000001252 -0.048336356 18 8 -0.007933964 -0.000000078 0.003146270 19 8 0.001409271 -0.000000547 -0.013114932 ------------------------------------------------------------------- Cartesian Forces: Max 0.048336356 RMS 0.012282388 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 = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791615 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70987 # 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 -0.722585 0.710041 -0.643823 2 6 0 -0.722581 -0.710040 -0.643822 3 6 0 -1.832601 -1.408648 -0.094656 4 6 0 -2.902789 -0.709313 0.424940 5 6 0 -2.902792 0.709303 0.424941 6 6 0 -1.832608 1.408644 -0.094654 7 1 0 -1.820889 -2.497154 -0.084607 8 1 0 -3.756680 -1.236083 0.848862 9 1 0 -3.756685 1.236069 0.848865 10 1 0 -1.820900 2.497150 -0.084605 11 6 0 0.548564 1.341264 -0.913772 12 1 0 1.040642 1.149311 -1.868843 13 1 0 0.647594 2.392454 -0.657163 14 6 0 0.548572 -1.341256 -0.913767 15 1 0 0.647605 -2.392446 -0.657158 16 1 0 1.040647 -1.149304 -1.868841 17 16 0 1.705082 -0.000001 0.282887 18 8 0 3.063704 -0.000004 -0.189580 19 8 0 1.384609 0.000011 1.687678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420081 0.000000 3 C 2.454092 1.421894 0.000000 4 C 2.812492 2.428077 1.379983 0.000000 5 C 2.428077 2.812491 2.429199 1.418616 0.000000 6 C 1.421894 2.454091 2.817292 2.429199 1.379983 7 H 3.435854 2.170893 1.088615 2.150935 3.422210 8 H 3.901441 3.422073 2.149904 1.089187 2.166417 9 H 3.422074 3.901441 3.403948 2.166417 1.089187 10 H 2.170893 3.435854 3.905828 3.422210 2.150935 11 C 1.444691 2.428277 3.728661 4.231885 3.755447 12 H 2.191484 2.840214 4.236321 4.926111 4.583200 13 H 2.169811 3.391611 4.573418 4.837057 4.075437 14 C 2.428277 1.444693 2.519022 3.755447 4.231884 15 H 3.391611 2.169812 2.726846 4.075435 4.837056 16 H 2.840215 2.191483 3.386819 4.583199 4.926110 17 S 2.693792 2.693788 3.826490 4.664308 4.664310 18 O 3.878980 3.878975 5.095791 6.039850 6.039853 19 O 3.221848 3.221850 3.938461 4.525420 4.525417 6 7 8 9 10 6 C 0.000000 7 H 3.905828 0.000000 8 H 3.403948 2.491777 0.000000 9 H 2.149904 4.307625 2.472152 0.000000 10 H 1.088615 4.994304 4.307625 2.491777 0.000000 11 C 2.519022 4.586422 5.318338 4.653292 2.763684 12 H 3.386822 4.966745 6.007523 5.514328 3.631611 13 H 2.726847 5.507221 5.901866 4.796146 2.536188 14 C 3.728661 2.763684 4.653292 5.318338 4.586422 15 H 4.573418 2.536186 4.796145 5.901865 5.507221 16 H 4.236322 3.631608 5.514326 6.007522 4.966747 17 S 3.826495 4.336276 5.628416 5.628419 4.336284 18 O 5.095799 5.486895 7.008844 7.008848 5.486908 19 O 3.938456 4.433062 5.353914 5.353910 4.433055 11 12 13 14 15 11 C 0.000000 12 H 1.091397 0.000000 13 H 1.086580 1.779905 0.000000 14 C 2.682520 2.712421 3.743827 0.000000 15 H 3.743828 3.763868 4.784900 1.086580 0.000000 16 H 2.712421 2.298614 3.763868 1.091398 1.779904 17 S 2.137409 2.528307 2.779535 2.137395 2.779520 18 O 2.940984 2.869430 3.432211 2.940968 3.432192 19 O 3.043924 3.753404 3.430051 3.043923 3.430056 16 17 18 19 16 H 0.000000 17 S 2.528300 0.000000 18 O 2.869419 1.438429 0.000000 19 O 3.753407 1.440882 2.518622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292585 0.7147244 0.6655071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9318139523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225409801812E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003806442 -0.001819765 0.007449509 2 6 -0.003806438 0.001819656 0.007449526 3 6 0.003109183 0.000715853 -0.004839326 4 6 -0.002066162 0.003914971 -0.000788090 5 6 -0.002066126 -0.003914980 -0.000788123 6 6 0.003109243 -0.000715883 -0.004839399 7 1 0.000090154 0.000083023 -0.000088614 8 1 0.000177268 -0.000129054 0.000061816 9 1 0.000177268 0.000129058 0.000061808 10 1 0.000090158 -0.000083027 -0.000088629 11 6 0.029308787 -0.021373703 0.027904637 12 1 -0.002087696 0.001617162 -0.000798444 13 1 0.002123597 -0.001728568 0.002733205 14 6 0.029308237 0.021373235 0.027904535 15 1 0.002123500 0.001728509 0.002733152 16 1 -0.002087636 -0.001617190 -0.000798370 17 16 -0.045815112 0.000001306 -0.051470237 18 8 -0.008944479 -0.000000054 0.002989687 19 8 0.001062696 -0.000000549 -0.014788642 ------------------------------------------------------------------- Cartesian Forces: Max 0.051470237 RMS 0.012940807 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170536 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95415 # 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 -0.724054 0.709373 -0.640414 2 6 0 -0.724050 -0.709372 -0.640413 3 6 0 -1.831265 -1.408382 -0.096798 4 6 0 -2.903695 -0.707635 0.424534 5 6 0 -2.903698 0.707625 0.424535 6 6 0 -1.831271 1.408378 -0.096797 7 1 0 -1.820482 -2.496780 -0.085098 8 1 0 -3.755754 -1.236773 0.849160 9 1 0 -3.755759 1.236758 0.849163 10 1 0 -1.820493 2.496776 -0.085096 11 6 0 0.561484 1.331727 -0.901189 12 1 0 1.030406 1.157704 -1.872727 13 1 0 0.659037 2.383244 -0.642381 14 6 0 0.561492 -1.331719 -0.901184 15 1 0 0.659048 -2.383237 -0.642377 16 1 0 1.030411 -1.157697 -1.872724 17 16 0 1.697410 -0.000001 0.274213 18 8 0 3.060612 -0.000004 -0.188640 19 8 0 1.384888 0.000011 1.682555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418745 0.000000 3 C 2.450780 1.417765 0.000000 4 C 2.809424 2.425895 1.383091 0.000000 5 C 2.425895 2.809423 2.428866 1.415261 0.000000 6 C 1.417765 2.450780 2.816760 2.428866 1.383091 7 H 3.433649 2.169185 1.088514 2.152700 3.420716 8 H 3.898400 3.418802 2.151266 1.089173 2.164946 9 H 3.418803 3.898399 3.405186 2.164946 1.089173 10 H 2.169185 3.433649 3.905191 3.420716 2.152700 11 C 1.451873 2.426249 3.725653 4.233675 3.762251 12 H 2.190371 2.843007 4.234133 4.922809 4.577899 13 H 2.171356 3.387802 4.568992 4.835794 4.079104 14 C 2.426250 1.451874 2.525510 3.762251 4.233675 15 H 3.387803 2.171356 2.729405 4.079103 4.835793 16 H 2.843007 2.190370 3.377269 4.577897 4.922809 17 S 2.683885 2.683881 3.817425 4.657629 4.657631 18 O 3.876985 3.876980 5.091407 6.037357 6.037360 19 O 3.216677 3.216678 3.936153 4.524966 4.524964 6 7 8 9 10 6 C 0.000000 7 H 3.905191 0.000000 8 H 3.405186 2.491132 0.000000 9 H 2.151266 4.307836 2.473531 0.000000 10 H 1.088514 4.993556 4.307836 2.491132 0.000000 11 C 2.525510 4.582273 5.319723 4.659543 2.774376 12 H 3.377271 4.967739 6.004125 5.506570 3.621652 13 H 2.729407 5.502110 5.900813 4.798912 2.543920 14 C 3.725653 2.774376 4.659543 5.319723 4.582274 15 H 4.568992 2.543918 4.798910 5.900812 5.502110 16 H 4.234134 3.621649 5.506568 6.004125 4.967741 17 S 3.817430 4.328807 5.621136 5.621138 4.328815 18 O 5.091414 5.483583 7.004961 7.004965 5.483596 19 O 3.936149 4.430909 5.352605 5.352601 4.430902 11 12 13 14 15 11 C 0.000000 12 H 1.092729 0.000000 13 H 1.087284 1.775841 0.000000 14 C 2.663446 2.713117 3.725244 0.000000 15 H 3.725246 3.766952 4.766480 1.087284 0.000000 16 H 2.713117 2.315401 3.766952 1.092730 1.775841 17 S 2.108412 2.528740 2.756487 2.108398 2.756473 18 O 2.920082 2.880655 3.413695 2.920066 3.413676 19 O 3.021125 3.755787 3.407636 3.021124 3.407641 16 17 18 19 16 H 0.000000 17 S 2.528732 0.000000 18 O 2.880644 1.439636 0.000000 19 O 3.755789 1.442600 2.511856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459123 0.7165961 0.6668453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2457519861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285113582801E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-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 -0.002664845 -0.001090428 0.007977843 2 6 -0.002664853 0.001090316 0.007977857 3 6 0.002884300 0.000472723 -0.004838668 4 6 -0.002025608 0.003628317 -0.001069821 5 6 -0.002025573 -0.003628323 -0.001069857 6 6 0.002884364 -0.000472755 -0.004838743 7 1 0.000066961 0.000059758 -0.000099414 8 1 0.000175228 -0.000134477 0.000051064 9 1 0.000175228 0.000134482 0.000051056 10 1 0.000066965 -0.000059763 -0.000099430 11 6 0.029159175 -0.021879376 0.028908267 12 1 -0.001892732 0.001608165 -0.000442280 13 1 0.002239567 -0.001783799 0.002891837 14 6 0.029158550 0.021878837 0.028908101 15 1 0.002239468 0.001783736 0.002891784 16 1 -0.001892674 -0.001608192 -0.000442216 17 16 -0.046738544 0.000001350 -0.053243937 18 8 -0.009745235 -0.000000027 0.002671739 19 8 0.000600259 -0.000000542 -0.016185183 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243937 RMS 0.013247752 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670302 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19842 # 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 -0.724989 0.709009 -0.636826 2 6 0 -0.724986 -0.709007 -0.636825 3 6 0 -1.830052 -1.408230 -0.098894 4 6 0 -2.904561 -0.706122 0.424003 5 6 0 -2.904564 0.706112 0.424004 6 6 0 -1.830059 1.408225 -0.098892 7 1 0 -1.820201 -2.496534 -0.085653 8 1 0 -3.754864 -1.237471 0.849377 9 1 0 -3.754868 1.237456 0.849380 10 1 0 -1.820212 2.496530 -0.085651 11 6 0 0.574071 1.322189 -0.888416 12 1 0 1.021405 1.165908 -1.874630 13 1 0 0.670846 2.373943 -0.627021 14 6 0 0.574080 -1.322181 -0.888411 15 1 0 0.670857 -2.373936 -0.627017 16 1 0 1.021411 -1.165902 -1.874628 17 16 0 1.689745 -0.000001 0.265421 18 8 0 3.057319 -0.000004 -0.187836 19 8 0 1.384997 0.000010 1.677063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448108 1.414020 0.000000 4 C 2.806864 2.424028 1.385981 0.000000 5 C 2.424028 2.806863 2.428670 1.412235 0.000000 6 C 1.414020 2.448108 2.816455 2.428670 1.385981 7 H 3.432023 2.167611 1.088429 2.154335 3.419435 8 H 3.895859 3.415879 2.152505 1.089169 2.163670 9 H 3.415879 3.895859 3.406434 2.163670 1.089169 10 H 2.167611 3.432023 3.904794 3.419435 2.154335 11 C 1.458371 2.424171 3.722679 4.235253 3.768673 12 H 2.188792 2.845585 4.232049 4.919494 4.572566 13 H 2.172662 3.384232 4.564892 4.834769 4.082875 14 C 2.424172 1.458372 2.531914 3.768673 4.235253 15 H 3.384233 2.172662 2.732407 4.082874 4.834767 16 H 2.845585 2.188792 3.367906 4.572565 4.919494 17 S 2.673515 2.673511 3.808517 4.650957 4.650958 18 O 3.874293 3.874288 5.086984 6.034647 6.034649 19 O 3.210732 3.210734 3.933662 4.524278 4.524275 6 7 8 9 10 6 C 0.000000 7 H 3.904794 0.000000 8 H 3.406435 2.490470 0.000000 9 H 2.152505 4.308121 2.474927 0.000000 10 H 1.088429 4.993064 4.308122 2.490470 0.000000 11 C 2.531914 4.578166 5.320851 4.665494 2.784978 12 H 3.367908 4.968767 6.000766 5.498922 3.611895 13 H 2.732408 5.497267 5.899912 4.801907 2.552152 14 C 3.722679 2.784978 4.665494 5.320851 4.578167 15 H 4.564892 2.552150 4.801905 5.899911 5.497267 16 H 4.232049 3.611892 5.498920 6.000766 4.968769 17 S 3.808522 4.321533 5.613920 5.613922 4.321541 18 O 5.086991 5.480265 7.000926 7.000930 5.480277 19 O 3.933658 4.428679 5.351130 5.351126 4.428672 11 12 13 14 15 11 C 0.000000 12 H 1.094143 0.000000 13 H 1.088063 1.771657 0.000000 14 C 2.644370 2.713544 3.706619 0.000000 15 H 3.706621 3.769605 4.747879 1.088063 0.000000 16 H 2.713544 2.331810 3.769605 1.094144 1.771657 17 S 2.079484 2.527023 2.733170 2.079471 2.733157 18 O 2.899228 2.889563 3.394667 2.899213 3.394648 19 O 2.997906 3.755802 3.384431 2.997905 3.384436 16 17 18 19 16 H 0.000000 17 S 2.527015 0.000000 18 O 2.889551 1.440730 0.000000 19 O 3.755803 1.444162 2.504898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629401 0.7185463 0.6681879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5732087048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345307705649E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 -0.001474178 -0.000502086 0.008403785 2 6 -0.001474201 0.000501969 0.008403804 3 6 0.002612290 0.000213397 -0.004712744 4 6 -0.001919373 0.003243502 -0.001373758 5 6 -0.001919346 -0.003243502 -0.001373794 6 6 0.002612363 -0.000213440 -0.004712820 7 1 0.000042718 0.000034978 -0.000114562 8 1 0.000166666 -0.000134454 0.000031749 9 1 0.000166669 0.000134458 0.000031739 10 1 0.000042723 -0.000034981 -0.000114578 11 6 0.028299198 -0.021714935 0.029268603 12 1 -0.001634490 0.001566336 -0.000084093 13 1 0.002299439 -0.001790161 0.003003282 14 6 0.028298497 0.021714326 0.029268367 15 1 0.002299340 0.001790096 0.003003229 16 1 -0.001634438 -0.001566366 -0.000084040 17 16 -0.046510391 0.000001396 -0.053776781 18 8 -0.010318699 -0.000000003 0.002207981 19 8 0.000045214 -0.000000530 -0.017275368 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776781 RMS 0.013248497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284185 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44270 # 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 -0.725411 0.708872 -0.633024 2 6 0 -0.725407 -0.708870 -0.633024 3 6 0 -1.828949 -1.408189 -0.100937 4 6 0 -2.905379 -0.704775 0.423327 5 6 0 -2.905382 0.704765 0.423328 6 6 0 -1.828956 1.408185 -0.100936 7 1 0 -1.820040 -2.496413 -0.086307 8 1 0 -3.754021 -1.238164 0.849473 9 1 0 -3.754026 1.238150 0.849476 10 1 0 -1.820052 2.496409 -0.086305 11 6 0 0.586309 1.312737 -0.875454 12 1 0 1.013714 1.173964 -1.874667 13 1 0 0.682973 2.364610 -0.610999 14 6 0 0.586317 -1.312730 -0.875449 15 1 0 0.682983 -2.364603 -0.610996 16 1 0 1.013720 -1.173958 -1.874664 17 16 0 1.682106 -0.000001 0.256524 18 8 0 3.053832 -0.000004 -0.187199 19 8 0 1.384910 0.000010 1.671194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445989 1.410662 0.000000 4 C 2.804734 2.422430 1.388648 0.000000 5 C 2.422430 2.804733 2.428607 1.409539 0.000000 6 C 1.410663 2.445989 2.816374 2.428607 1.388648 7 H 3.430884 2.166201 1.088359 2.155842 3.418367 8 H 3.893742 3.413275 2.153622 1.089174 2.162582 9 H 3.413276 3.893741 3.407685 2.162582 1.089174 10 H 2.166202 3.430884 3.904636 3.418367 2.155842 11 C 1.464252 2.422038 3.719783 4.236634 3.774701 12 H 2.186903 2.848032 4.230174 4.916271 4.567301 13 H 2.173821 3.380873 4.561132 4.833965 4.086711 14 C 2.422039 1.464253 2.538207 3.774701 4.236633 15 H 3.380874 2.173821 2.735816 4.086709 4.833963 16 H 2.848033 2.186902 3.358831 4.567300 4.916271 17 S 2.662693 2.662689 3.799775 4.644303 4.644304 18 O 3.870910 3.870905 5.082518 6.031719 6.031722 19 O 3.203960 3.203962 3.930950 4.523325 4.523323 6 7 8 9 10 6 C 0.000000 7 H 3.904636 0.000000 8 H 3.407685 2.489811 0.000000 9 H 2.153622 4.308475 2.476314 0.000000 10 H 1.088359 4.992822 4.308475 2.489811 0.000000 11 C 2.538207 4.574155 5.321741 4.671129 2.795426 12 H 3.358833 4.969916 5.997550 5.491486 3.602406 13 H 2.735818 5.492715 5.899142 4.805086 2.560821 14 C 3.719784 2.795425 4.671129 5.321741 4.574155 15 H 4.561132 2.560819 4.805084 5.899140 5.492715 16 H 4.230175 3.602403 5.491484 5.997550 4.969918 17 S 3.799780 4.314469 5.606792 5.606794 4.314476 18 O 5.082525 5.476940 6.996756 6.996760 5.476952 19 O 3.930946 4.426358 5.349478 5.349474 4.426352 11 12 13 14 15 11 C 0.000000 12 H 1.095609 0.000000 13 H 1.088906 1.767451 0.000000 14 C 2.625467 2.713808 3.688103 0.000000 15 H 3.688105 3.771964 4.729213 1.088907 0.000000 16 H 2.713808 2.347922 3.771963 1.095610 1.767451 17 S 2.050714 2.523275 2.709658 2.050702 2.709647 18 O 2.878482 2.896176 3.375201 2.878467 3.375183 19 O 2.974295 3.753543 3.360424 2.974295 3.360430 16 17 18 19 16 H 0.000000 17 S 2.523268 0.000000 18 O 2.896164 1.441708 0.000000 19 O 3.753544 1.445550 2.497784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803217 0.7205770 0.6695322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9136915905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404747741640E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000328066 -0.000068275 0.008744743 2 6 -0.000328111 0.000068152 0.008744747 3 6 0.002330145 -0.000039142 -0.004492924 4 6 -0.001763941 0.002809631 -0.001690171 5 6 -0.001763907 -0.002809627 -0.001690212 6 6 0.002330224 0.000039097 -0.004493009 7 1 0.000019728 0.000010773 -0.000133939 8 1 0.000152778 -0.000129471 0.000004185 9 1 0.000152779 0.000129476 0.000004176 10 1 0.000019733 -0.000010778 -0.000133955 11 6 0.026875203 -0.020925208 0.029047253 12 1 -0.001344124 0.001508986 0.000246694 13 1 0.002303120 -0.001750259 0.003070459 14 6 0.026874441 0.020924532 0.029046947 15 1 0.002303024 0.001750194 0.003070409 16 1 -0.001344082 -0.001509019 0.000246732 17 16 -0.045253498 0.000001421 -0.053169093 18 8 -0.010654275 0.000000026 0.001612903 19 8 -0.000581171 -0.000000510 -0.018035944 ------------------------------------------------------------------- Cartesian Forces: Max 0.053169093 RMS 0.012977972 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= -0.0000942007 Current lowest Hessian eigenvalue = 0.0004007361 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994268 at pt 47 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68698 # 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 -0.725340 0.708900 -0.628964 2 6 0 -0.725336 -0.708899 -0.628964 3 6 0 -1.827940 -1.408259 -0.102927 4 6 0 -2.906143 -0.703587 0.422483 5 6 0 -2.906146 0.703577 0.422484 6 6 0 -1.827947 1.408254 -0.102926 7 1 0 -1.819991 -2.496415 -0.087098 8 1 0 -3.753239 -1.238841 0.849401 9 1 0 -3.753244 1.238826 0.849403 10 1 0 -1.820003 2.496410 -0.087095 11 6 0 0.598180 1.303474 -0.862305 12 1 0 1.007356 1.181968 -1.872969 13 1 0 0.695357 2.355311 -0.594216 14 6 0 0.598187 -1.303467 -0.862300 15 1 0 0.695366 -2.355305 -0.594212 16 1 0 1.007362 -1.181962 -1.872965 17 16 0 1.674520 0.000000 0.247537 18 8 0 3.050160 -0.000004 -0.186765 19 8 0 1.384597 0.000010 1.664935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444341 1.407677 0.000000 4 C 2.802957 2.421051 1.391093 0.000000 5 C 2.421051 2.802956 2.428670 1.407165 0.000000 6 C 1.407677 2.444341 2.816513 2.428670 1.391093 7 H 3.430149 2.164972 1.088300 2.157227 3.417507 8 H 3.891970 3.410952 2.154624 1.089186 2.161669 9 H 3.410952 3.891970 3.408928 2.161669 1.089186 10 H 2.164972 3.430149 3.904709 3.417507 2.157227 11 C 1.469581 2.419873 3.717015 4.237835 3.780325 12 H 2.184851 2.850464 4.228619 4.913236 4.562176 13 H 2.174915 3.377715 4.557724 4.833357 4.090565 14 C 2.419874 1.469582 2.544351 3.780324 4.237835 15 H 3.377716 2.174915 2.739586 4.090563 4.833355 16 H 2.850465 2.184850 3.350102 4.562175 4.913236 17 S 2.651437 2.651433 3.791206 4.637684 4.637685 18 O 3.866844 3.866839 5.077999 6.028579 6.028582 19 O 3.196299 3.196300 3.927970 4.522077 4.522075 6 7 8 9 10 6 C 0.000000 7 H 3.904709 0.000000 8 H 3.408928 2.489170 0.000000 9 H 2.154624 4.308889 2.477667 0.000000 10 H 1.088300 4.992825 4.308889 2.489170 0.000000 11 C 2.544351 4.570301 5.322419 4.676431 2.805647 12 H 3.350104 4.971290 5.994570 5.484327 3.593196 13 H 2.739588 5.488478 5.898471 4.808391 2.569847 14 C 3.717016 2.805646 4.676430 5.322418 4.570301 15 H 4.557724 2.569845 4.808388 5.898469 5.488478 16 H 4.228620 3.593193 5.484326 5.994570 4.971292 17 S 3.791210 4.307629 5.599779 5.599781 4.307637 18 O 5.078007 5.473607 6.992467 6.992471 5.473619 19 O 3.927966 4.423928 5.347635 5.347631 4.423921 11 12 13 14 15 11 C 0.000000 12 H 1.097101 0.000000 13 H 1.089806 1.763317 0.000000 14 C 2.606941 2.714085 3.669873 0.000000 15 H 3.669875 3.774236 4.710616 1.089806 0.000000 16 H 2.714085 2.363930 3.774235 1.097102 1.763316 17 S 2.022202 2.517678 2.686038 2.022191 2.686027 18 O 2.857905 2.900585 3.355387 2.857890 3.355370 19 O 2.950323 3.749146 3.335604 2.950323 3.335610 16 17 18 19 16 H 0.000000 17 S 2.517670 0.000000 18 O 2.900573 1.442569 0.000000 19 O 3.749147 1.446745 2.490561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980266 0.7226905 0.6708746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664713517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462342663572E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-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 0.000714623 0.000224919 0.009008554 2 6 0.000714552 -0.000225052 0.009008544 3 6 0.002061626 -0.000268491 -0.004202757 4 6 -0.001573897 0.002363042 -0.002010418 5 6 -0.001573863 -0.002363032 -0.002010461 6 6 0.002061714 0.000268440 -0.004202849 7 1 -0.000000566 -0.000011445 -0.000156973 8 1 0.000134505 -0.000120167 -0.000031301 9 1 0.000134508 0.000120173 -0.000031311 10 1 -0.000000559 0.000011440 -0.000156988 11 6 0.024994122 -0.019554771 0.028291379 12 1 -0.001047662 0.001450054 0.000531358 13 1 0.002251665 -0.001667148 0.003095839 14 6 0.024993312 0.019554041 0.028291004 15 1 0.002251571 0.001667082 0.003095793 16 1 -0.001047632 -0.001450090 0.000531381 17 16 -0.043064341 0.000001434 -0.051504931 18 8 -0.010745088 0.000000055 0.000900716 19 8 -0.001258592 -0.000000484 -0.018446579 ------------------------------------------------------------------- Cartesian Forces: Max 0.051504931 RMS 0.012463198 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786239 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93125 # 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 -0.724792 0.709045 -0.624588 2 6 0 -0.724788 -0.709044 -0.624587 3 6 0 -1.827003 -1.408434 -0.104867 4 6 0 -2.906849 -0.702553 0.421442 5 6 0 -2.906852 0.702542 0.421443 6 6 0 -1.827010 1.408430 -0.104866 7 1 0 -1.820046 -2.496534 -0.088069 8 1 0 -3.752532 -1.239489 0.849099 9 1 0 -3.752537 1.239474 0.849102 10 1 0 -1.820058 2.496530 -0.088067 11 6 0 0.609664 1.294519 -0.848964 12 1 0 1.002309 1.190078 -1.869665 13 1 0 0.707930 2.346125 -0.576541 14 6 0 0.609672 -1.294513 -0.848959 15 1 0 0.707939 -2.346119 -0.576538 16 1 0 1.002315 -1.190072 -1.869662 17 16 0 1.667015 0.000000 0.238476 18 8 0 3.046311 -0.000004 -0.186585 19 8 0 1.384016 0.000010 1.658271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418089 0.000000 3 C 2.443092 1.405039 0.000000 4 C 2.801457 2.419837 1.393319 0.000000 5 C 2.419837 2.801456 2.428847 1.405095 0.000000 6 C 1.405039 2.443092 2.816864 2.428848 1.393319 7 H 3.429748 2.163923 1.088252 2.158498 3.416847 8 H 3.890469 3.408864 2.155517 1.089206 2.160914 9 H 3.408865 3.890468 3.410155 2.160914 1.089206 10 H 2.163923 3.429748 3.905006 3.416847 2.158498 11 C 1.474415 2.417721 3.714430 4.238879 3.785533 12 H 2.182770 2.853024 4.227503 4.910473 4.557237 13 H 2.176013 3.374766 4.554676 4.832912 4.094385 14 C 2.417722 1.474415 2.550301 3.785533 4.238879 15 H 3.374767 2.176013 2.743658 4.094383 4.832910 16 H 2.853025 2.182770 3.341740 4.557236 4.910473 17 S 2.639766 2.639762 3.782821 4.631122 4.631123 18 O 3.862100 3.862095 5.073416 6.025230 6.025233 19 O 3.187671 3.187672 3.924668 4.520494 4.520492 6 7 8 9 10 6 C 0.000000 7 H 3.905006 0.000000 8 H 3.410155 2.488564 0.000000 9 H 2.155517 4.309358 2.478963 0.000000 10 H 1.088252 4.993064 4.309359 2.488564 0.000000 11 C 2.550302 4.566677 5.322910 4.681373 2.815554 12 H 3.341742 4.973015 5.991910 5.477471 3.584224 13 H 2.743660 5.484580 5.897864 4.811746 2.579137 14 C 3.714430 2.815553 4.681373 5.322910 4.566678 15 H 4.554677 2.579134 4.811743 5.897862 5.484580 16 H 4.227505 3.584220 5.477469 5.991910 4.973017 17 S 3.782825 4.301036 5.592913 5.592915 4.301042 18 O 5.073423 5.470265 6.988078 6.988082 5.470277 19 O 3.924664 4.421363 5.345582 5.345578 4.421357 11 12 13 14 15 11 C 0.000000 12 H 1.098594 0.000000 13 H 1.090754 1.759339 0.000000 14 C 2.589032 2.714627 3.652138 0.000000 15 H 3.652140 3.776708 4.692244 1.090755 0.000000 16 H 2.714626 2.380150 3.776707 1.098595 1.759338 17 S 1.994065 2.510454 2.662405 1.994055 2.662395 18 O 2.837567 2.902930 3.335328 2.837553 3.335312 19 O 2.926021 3.742766 3.309944 2.926022 3.309951 16 17 18 19 16 H 0.000000 17 S 2.510447 0.000000 18 O 2.902918 1.443307 0.000000 19 O 3.742766 1.447724 2.483288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160126 0.7248902 0.6722100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6305829105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517117865290E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-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 0.001618474 0.000403053 0.009195126 2 6 0.001618375 -0.000403197 0.009195102 3 6 0.001820603 -0.000463886 -0.003859188 4 6 -0.001362718 0.001929823 -0.002326474 5 6 -0.001362683 -0.001929808 -0.002326524 6 6 0.001820706 0.000463831 -0.003859278 7 1 -0.000017416 -0.000030580 -0.000182701 8 1 0.000112377 -0.000107338 -0.000074307 9 1 0.000112381 0.000107345 -0.000074317 10 1 -0.000017408 0.000030576 -0.000182716 11 6 0.022735874 -0.017649864 0.027038744 12 1 -0.000766115 0.001400026 0.000759060 13 1 0.002146745 -0.001544228 0.003081125 14 6 0.022735031 0.017649096 0.027038306 15 1 0.002146657 0.001544164 0.003081084 16 1 -0.000766097 -0.001400068 0.000759070 17 16 -0.040022243 0.000001425 -0.048860202 18 8 -0.010586094 0.000000085 0.000086139 19 8 -0.001966446 -0.000000453 -0.018488049 ------------------------------------------------------------------- Cartesian Forces: Max 0.048860202 RMS 0.011726912 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652198 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17553 # 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 -0.723776 0.709271 -0.619821 2 6 0 -0.723772 -0.709269 -0.619820 3 6 0 -1.826115 -1.408714 -0.106758 4 6 0 -2.907495 -0.701659 0.420166 5 6 0 -2.907498 0.701649 0.420167 6 6 0 -1.826122 1.408709 -0.106757 7 1 0 -1.820197 -2.496768 -0.089274 8 1 0 -3.751921 -1.240096 0.848489 9 1 0 -3.751925 1.240082 0.848492 10 1 0 -1.820208 2.496764 -0.089272 11 6 0 0.620733 1.286023 -0.835426 12 1 0 0.998516 1.198522 -1.864875 13 1 0 0.720608 2.337145 -0.557801 14 6 0 0.620740 -1.286017 -0.835422 15 1 0 0.720616 -2.337140 -0.557799 16 1 0 0.998522 -1.198516 -1.864871 17 16 0 1.659632 0.000000 0.229359 18 8 0 3.042295 -0.000004 -0.186725 19 8 0 1.383118 0.000010 1.651184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442180 1.402717 0.000000 4 C 2.800166 2.418735 1.395334 0.000000 5 C 2.418735 2.800165 2.429130 1.403309 0.000000 6 C 1.402718 2.442180 2.817423 2.429130 1.395334 7 H 3.429622 2.163048 1.088211 2.159668 3.416377 8 H 3.889168 3.406962 2.156306 1.089233 2.160297 9 H 3.406963 3.889167 3.411358 2.160297 1.089233 10 H 2.163049 3.429621 3.905521 3.416377 2.159668 11 C 1.478794 2.415651 3.712092 4.239786 3.790307 12 H 2.180783 2.855890 4.226961 4.908058 4.552499 13 H 2.177169 3.372050 4.551999 4.832586 4.098100 14 C 2.415652 1.478795 2.555994 3.790306 4.239786 15 H 3.372051 2.177169 2.747955 4.098098 4.832584 16 H 2.855891 2.180783 3.333725 4.552498 4.908058 17 S 2.627699 2.627696 3.774637 4.624650 4.624651 18 O 3.856673 3.856668 5.068755 6.021681 6.021683 19 O 3.177973 3.177974 3.920974 4.518529 4.518527 6 7 8 9 10 6 C 0.000000 7 H 3.905521 0.000000 8 H 3.411358 2.488008 0.000000 9 H 2.156306 4.309876 2.480178 0.000000 10 H 1.088211 4.993532 4.309876 2.488008 0.000000 11 C 2.555995 4.563375 5.323246 4.685919 2.825037 12 H 3.333727 4.975246 5.989645 5.470903 3.575389 13 H 2.747957 5.481051 5.897272 4.815056 2.588580 14 C 3.712093 2.825036 4.685918 5.323245 4.563375 15 H 4.551999 2.588576 4.815053 5.897270 5.481052 16 H 4.226962 3.575385 5.470901 5.989646 4.975248 17 S 3.774641 4.294716 5.586238 5.586240 4.294723 18 O 5.068762 5.466914 6.983613 6.983617 5.466926 19 O 3.920970 4.418633 5.343295 5.343291 4.418627 11 12 13 14 15 11 C 0.000000 12 H 1.100064 0.000000 13 H 1.091746 1.755601 0.000000 14 C 2.572039 2.715773 3.635154 0.000000 15 H 3.635156 3.779759 4.674284 1.091746 0.000000 16 H 2.715772 2.397039 3.779758 1.100065 1.755601 17 S 1.966452 2.501869 2.638870 1.966442 2.638862 18 O 2.817559 2.903392 3.315146 2.817546 3.315130 19 O 2.901429 3.734571 3.283403 2.901429 3.283410 16 17 18 19 16 H 0.000000 17 S 2.501862 0.000000 18 O 2.903380 1.443912 0.000000 19 O 3.734571 1.448463 2.476040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342191 0.7271811 0.6735313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0047170675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568201145852E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 0.002362683 0.000494043 0.009297601 2 6 0.002362557 -0.000494200 0.009297558 3 6 0.001613442 -0.000618538 -0.003473944 4 6 -0.001143644 0.001528069 -0.002630292 5 6 -0.001143602 -0.001528047 -0.002630350 6 6 0.001613562 0.000618480 -0.003474034 7 1 -0.000030594 -0.000046049 -0.000209766 8 1 0.000086669 -0.000091776 -0.000124467 9 1 0.000086673 0.000091784 -0.000124479 10 1 -0.000030584 0.000046043 -0.000209781 11 6 0.020165894 -0.015264098 0.025324488 12 1 -0.000516023 0.001365991 0.000924600 13 1 0.001990448 -0.001385463 0.003027006 14 6 0.020165044 0.015263313 0.025324003 15 1 0.001990366 0.001385402 0.003026971 16 1 -0.000516018 -0.001366037 0.000924598 17 16 -0.036201473 0.000001389 -0.045313601 18 8 -0.010173218 0.000000114 -0.000814567 19 8 -0.002682183 -0.000000419 -0.018141543 ------------------------------------------------------------------- Cartesian Forces: Max 0.045313601 RMS 0.010791662 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592507 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41979 # 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 -0.722287 0.709552 -0.614568 2 6 0 -0.722284 -0.709551 -0.614568 3 6 0 -1.825251 -1.409095 -0.108601 4 6 0 -2.908081 -0.700897 0.418602 5 6 0 -2.908084 0.700887 0.418603 6 6 0 -1.825258 1.409090 -0.108600 7 1 0 -1.820438 -2.497116 -0.090775 8 1 0 -3.751435 -1.240650 0.847460 9 1 0 -3.751440 1.240635 0.847463 10 1 0 -1.820449 2.497111 -0.090773 11 6 0 0.631335 1.278178 -0.821685 12 1 0 0.995884 1.207617 -1.858696 13 1 0 0.733279 2.328490 -0.537769 14 6 0 0.631341 -1.278172 -0.821681 15 1 0 0.733287 -2.328485 -0.537767 16 1 0 0.995890 -1.207611 -1.858693 17 16 0 1.652428 0.000000 0.220210 18 8 0 3.038123 -0.000004 -0.187274 19 8 0 1.381832 0.000010 1.643651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441556 1.400679 0.000000 4 C 2.799018 2.417689 1.397143 0.000000 5 C 2.417690 2.799017 2.429504 1.401783 0.000000 6 C 1.400679 2.441556 2.818185 2.429504 1.397143 7 H 3.429725 2.162334 1.088178 2.160749 3.416088 8 H 3.888001 3.405195 2.156992 1.089266 2.159797 9 H 3.405195 3.888001 3.412526 2.159797 1.089266 10 H 2.162334 3.429725 3.906250 3.416088 2.160749 11 C 1.482742 2.413762 3.710086 4.240579 3.794610 12 H 2.178998 2.859281 4.227152 4.906062 4.547948 13 H 2.178424 3.369607 4.549703 4.832321 4.101617 14 C 2.413763 1.482743 2.561342 3.794609 4.240579 15 H 3.369609 2.178424 2.752377 4.101614 4.832319 16 H 2.859282 2.178998 3.325997 4.547947 4.906063 17 S 2.615261 2.615258 3.766686 4.618318 4.618319 18 O 3.850550 3.850545 5.064004 6.017946 6.017949 19 O 3.167069 3.167070 3.916803 4.516123 4.516121 6 7 8 9 10 6 C 0.000000 7 H 3.906250 0.000000 8 H 3.412526 2.487518 0.000000 9 H 2.156992 4.310435 2.481285 0.000000 10 H 1.088178 4.994227 4.310435 2.487518 0.000000 11 C 2.561343 4.560511 5.323459 4.690009 2.833951 12 H 3.325999 4.978178 5.987849 5.464565 3.566522 13 H 2.752379 5.477932 5.896633 4.818195 2.598031 14 C 3.710087 2.833949 4.690008 5.323458 4.560512 15 H 4.549703 2.598027 4.818192 5.896631 5.477933 16 H 4.227154 3.566519 5.464563 5.987849 4.978180 17 S 3.766689 4.288718 5.579820 5.579822 4.288724 18 O 5.064011 5.463561 6.979111 6.979114 5.463573 19 O 3.916800 4.415700 5.340748 5.340745 4.415694 11 12 13 14 15 11 C 0.000000 12 H 1.101484 0.000000 13 H 1.092775 1.752189 0.000000 14 C 2.556350 2.717985 3.619255 0.000000 15 H 3.619257 3.783891 4.656975 1.092775 0.000000 16 H 2.717983 2.415228 3.783889 1.101485 1.752189 17 S 1.939565 2.492236 2.615574 1.939557 2.615568 18 O 2.798009 2.902196 3.295002 2.797997 3.294987 19 O 2.876603 3.724743 3.255923 2.876604 3.255930 16 17 18 19 16 H 0.000000 17 S 2.492230 0.000000 18 O 2.902184 1.444367 0.000000 19 O 3.724744 1.448933 2.468924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525551 0.7295686 0.6748275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3869283977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614830769042E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 0.002934666 0.000523558 0.009302962 2 6 0.002934513 -0.000523728 0.009302902 3 6 0.001440742 -0.000728407 -0.003054952 4 6 -0.000930595 0.001169736 -0.002913329 5 6 -0.000930547 -0.001169706 -0.002913396 6 6 0.001440880 0.000728344 -0.003055039 7 1 -0.000040197 -0.000057435 -0.000236364 8 1 0.000057378 -0.000074306 -0.000181257 9 1 0.000057383 0.000074316 -0.000181270 10 1 -0.000040185 0.000057430 -0.000236379 11 6 0.017347921 -0.012468721 0.023189846 12 1 -0.000310013 0.001351540 0.001026885 13 1 0.001785394 -0.001195883 0.002932990 14 6 0.017347087 0.012467945 0.023189332 15 1 0.001785321 0.001195827 0.002932962 16 1 -0.000310021 -0.001351590 0.001026873 17 16 -0.031686874 0.000001321 -0.040961032 18 8 -0.009504014 0.000000144 -0.001781814 19 8 -0.003378838 -0.000000381 -0.017389919 ------------------------------------------------------------------- Cartesian Forces: Max 0.040961032 RMS 0.009684749 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616109 at pt 36 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66403 # 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 -0.720308 0.709874 -0.608707 2 6 0 -0.720305 -0.709873 -0.608707 3 6 0 -1.824382 -1.409578 -0.110394 4 6 0 -2.908608 -0.700252 0.416676 5 6 0 -2.908611 0.700242 0.416677 6 6 0 -1.824389 1.409573 -0.110393 7 1 0 -1.820768 -2.497576 -0.092652 8 1 0 -3.751126 -1.241135 0.845853 9 1 0 -3.751131 1.241120 0.845856 10 1 0 -1.820780 2.497572 -0.092650 11 6 0 0.641386 1.271247 -0.807738 12 1 0 0.994275 1.217794 -1.851206 13 1 0 0.745775 2.320322 -0.516154 14 6 0 0.641392 -1.271242 -0.807735 15 1 0 0.745782 -2.320318 -0.516152 16 1 0 0.994281 -1.217789 -1.851203 17 16 0 1.645490 0.000001 0.211063 18 8 0 3.033822 -0.000004 -0.188363 19 8 0 1.380070 0.000009 1.635655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441183 1.398889 0.000000 4 C 2.797950 2.416645 1.398747 0.000000 5 C 2.416646 2.797950 2.429958 1.400494 0.000000 6 C 1.398889 2.441182 2.819151 2.429958 1.398747 7 H 3.430024 2.161762 1.088149 2.161755 3.415971 8 H 3.886906 3.403507 2.157574 1.089304 2.159390 9 H 3.403508 3.886906 3.413645 2.159390 1.089304 10 H 2.161762 3.430024 3.907192 3.415971 2.161755 11 C 1.486258 2.412189 3.708521 4.241281 3.798384 12 H 2.177517 2.863475 4.228278 4.904558 4.543531 13 H 2.179795 3.367497 4.547802 4.832034 4.104799 14 C 2.412190 1.486259 2.566216 3.798383 4.241280 15 H 3.367499 2.179796 2.756779 4.104796 4.832033 16 H 2.863476 2.177517 3.318443 4.543530 4.904558 17 S 2.602488 2.602485 3.759024 4.612206 4.612207 18 O 3.843710 3.843705 5.059163 6.014058 6.014061 19 O 3.154783 3.154784 3.912050 4.513207 4.513205 6 7 8 9 10 6 C 0.000000 7 H 3.907192 0.000000 8 H 3.413646 2.487110 0.000000 9 H 2.157574 4.311026 2.482255 0.000000 10 H 1.088149 4.995148 4.311027 2.487110 0.000000 11 C 2.566217 4.558244 5.323588 4.693558 2.842092 12 H 3.318444 4.982064 5.986593 5.458348 3.557370 13 H 2.756782 5.475276 5.895859 4.820986 2.607293 14 C 3.708522 2.842090 4.693557 5.323588 4.558245 15 H 4.547802 2.607289 4.820983 5.895857 5.475277 16 H 4.228280 3.557367 5.458346 5.986593 4.982066 17 S 3.759027 4.283116 5.573764 5.573765 4.283122 18 O 5.059170 5.460227 6.974635 6.974639 5.460239 19 O 3.912047 4.412521 5.337921 5.337917 4.412516 11 12 13 14 15 11 C 0.000000 12 H 1.102820 0.000000 13 H 1.093835 1.749195 0.000000 14 C 2.542490 2.721886 3.604893 0.000000 15 H 3.604894 3.789770 4.640640 1.093836 0.000000 16 H 2.721884 2.435583 3.789768 1.102821 1.749195 17 S 1.913700 2.481945 2.592725 1.913693 2.592719 18 O 2.779110 2.899626 3.275136 2.779099 3.275122 19 O 2.851644 3.713494 3.227454 2.851645 3.227462 16 17 18 19 16 H 0.000000 17 S 2.481940 0.000000 18 O 2.899615 1.444647 0.000000 19 O 3.713495 1.449107 2.462100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708755 0.7320573 0.6760809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7740573207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656391797574E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 0.003325440 0.000512640 0.009192384 2 6 0.003325269 -0.000512823 0.009192305 3 6 0.001298119 -0.000791043 -0.002607900 4 6 -0.000739054 0.000862131 -0.003165957 5 6 -0.000738998 -0.000862093 -0.003166029 6 6 0.001298277 0.000790975 -0.002607987 7 1 -0.000046497 -0.000064393 -0.000260049 8 1 0.000024264 -0.000055827 -0.000243801 9 1 0.000024270 0.000055838 -0.000243816 10 1 -0.000046483 0.000064387 -0.000260063 11 6 0.014358718 -0.009368445 0.020694003 12 1 -0.000157121 0.001356143 0.001068196 13 1 0.001535540 -0.000982761 0.002797519 14 6 0.014357933 0.009367711 0.020693490 15 1 0.001535476 0.000982712 0.002797498 16 1 -0.000157137 -0.001356197 0.001068178 17 16 -0.026596081 0.000001216 -0.035936156 18 8 -0.008580612 0.000000171 -0.002789597 19 8 -0.004021322 -0.000000342 -0.016222221 ------------------------------------------------------------------- Cartesian Forces: Max 0.035936156 RMS 0.008444743 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738582 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90824 # 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 -0.717808 0.710227 -0.602088 2 6 0 -0.717805 -0.710227 -0.602087 3 6 0 -1.823479 -1.410163 -0.112123 4 6 0 -2.909090 -0.699715 0.414287 5 6 0 -2.909093 0.699705 0.414288 6 6 0 -1.823485 1.410158 -0.112122 7 1 0 -1.821192 -2.498149 -0.094994 8 1 0 -3.751076 -1.241532 0.843437 9 1 0 -3.751081 1.241518 0.843440 10 1 0 -1.821203 2.498145 -0.094992 11 6 0 0.650748 1.265590 -0.793603 12 1 0 0.993491 1.229627 -1.842465 13 1 0 0.757823 2.312870 -0.492618 14 6 0 0.650753 -1.265586 -0.793600 15 1 0 0.757830 -2.312866 -0.492616 16 1 0 0.993497 -1.229622 -1.842462 17 16 0 1.638954 0.000001 0.201975 18 8 0 3.029442 -0.000004 -0.190172 19 8 0 1.377713 0.000009 1.627199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441030 1.397315 0.000000 4 C 2.796904 2.415546 1.400142 0.000000 5 C 2.415546 2.796904 2.430475 1.399419 0.000000 6 C 1.397316 2.441030 2.820321 2.430475 1.400142 7 H 3.430493 2.161313 1.088124 2.162697 3.416016 8 H 3.885823 3.401847 2.158046 1.089346 2.159051 9 H 3.401847 3.885822 3.414698 2.159051 1.089346 10 H 2.161313 3.430492 3.908346 3.416017 2.162697 11 C 1.489312 2.411113 3.707542 4.241918 3.801539 12 H 2.176432 2.868815 4.230590 4.903614 4.539154 13 H 2.181269 3.365795 4.546303 4.831604 4.107439 14 C 2.411115 1.489312 2.570435 3.801537 4.241918 15 H 3.365796 2.181269 2.760942 4.107437 4.831602 16 H 2.868816 2.176431 3.310894 4.539153 4.903614 17 S 2.589453 2.589450 3.751754 4.606451 4.606452 18 O 3.836142 3.836137 5.054253 6.010086 6.010088 19 O 3.140914 3.140915 3.906591 4.509706 4.509704 6 7 8 9 10 6 C 0.000000 7 H 3.908346 0.000000 8 H 3.414698 2.486804 0.000000 9 H 2.158046 4.311640 2.483049 0.000000 10 H 1.088124 4.996294 4.311640 2.486804 0.000000 11 C 2.570436 4.556783 5.323684 4.696443 2.849173 12 H 3.310896 4.987224 5.985951 5.452081 3.547577 13 H 2.760945 5.473146 5.894827 4.823179 2.616067 14 C 3.707542 2.849170 4.696442 5.323683 4.556785 15 H 4.546303 2.616063 4.823176 5.894825 5.473147 16 H 4.230591 3.547573 5.452079 5.985951 4.987227 17 S 3.751758 4.278032 5.568241 5.568242 4.278037 18 O 5.054260 5.456962 6.970306 6.970309 5.456973 19 O 3.906587 4.409051 5.334808 5.334805 4.409046 11 12 13 14 15 11 C 0.000000 12 H 1.104027 0.000000 13 H 1.094921 1.746723 0.000000 14 C 2.531176 2.728310 3.592687 0.000000 15 H 3.592688 3.798274 4.625736 1.094921 0.000000 16 H 2.728308 2.459249 3.798272 1.104028 1.746723 17 S 1.889297 2.471505 2.570644 1.889291 2.570640 18 O 2.761167 2.896059 3.255934 2.761156 3.255921 19 O 2.826740 3.701102 3.198001 2.826742 3.198009 16 17 18 19 16 H 0.000000 17 S 2.471500 0.000000 18 O 2.896048 1.444727 0.000000 19 O 3.701103 1.448969 2.455819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889397 0.7346451 0.6772624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1606694112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692485913141E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 0.003527160 0.000476917 0.008942079 2 6 0.003526978 -0.000477112 0.008941991 3 6 0.001176681 -0.000804953 -0.002138479 4 6 -0.000587540 0.000609025 -0.003376697 5 6 -0.000587477 -0.000608978 -0.003376780 6 6 0.001176859 0.000804882 -0.002138556 7 1 -0.000049782 -0.000066621 -0.000277478 8 1 -0.000012906 -0.000037356 -0.000310466 9 1 -0.000012900 0.000037369 -0.000310483 10 1 -0.000049765 0.000066615 -0.000277491 11 6 0.011305928 -0.006125157 0.017931124 12 1 -0.000062329 0.001374049 0.001054287 13 1 0.001248260 -0.000757096 0.002618593 14 6 0.011305228 0.006124501 0.017930647 15 1 0.001248206 0.000757056 0.002618580 16 1 -0.000062353 -0.001374102 0.001054266 17 16 -0.021111628 0.000001064 -0.030439213 18 8 -0.007417733 0.000000197 -0.003800060 19 8 -0.004560887 -0.000000299 -0.014645864 ------------------------------------------------------------------- Cartesian Forces: Max 0.030439213 RMS 0.007130066 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979317 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15238 # 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 -0.714759 0.710607 -0.594552 2 6 0 -0.714756 -0.710606 -0.594551 3 6 0 -1.822513 -1.410847 -0.113753 4 6 0 -2.909556 -0.699273 0.411305 5 6 0 -2.909559 0.699263 0.411306 6 6 0 -1.822519 1.410842 -0.113753 7 1 0 -1.821712 -2.498830 -0.097888 8 1 0 -3.751420 -1.241817 0.839887 9 1 0 -3.751425 1.241803 0.839889 10 1 0 -1.821724 2.498825 -0.097887 11 6 0 0.659201 1.261675 -0.779346 12 1 0 0.993236 1.243819 -1.832545 13 1 0 0.768977 2.306448 -0.466849 14 6 0 0.659206 -1.261671 -0.779343 15 1 0 0.768983 -2.306444 -0.466847 16 1 0 0.993241 -1.243815 -1.832542 17 16 0 1.633034 0.000001 0.193054 18 8 0 3.025086 -0.000004 -0.192952 19 8 0 1.374629 0.000009 1.618347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441075 1.395933 0.000000 4 C 2.795826 2.414337 1.401316 0.000000 5 C 2.414337 2.795825 2.431033 1.398537 0.000000 6 C 1.395933 2.441075 2.821688 2.431033 1.401316 7 H 3.431108 2.160965 1.088099 2.163582 3.416210 8 H 3.884699 3.400166 2.158399 1.089390 2.158751 9 H 3.400166 3.884698 3.415653 2.158751 1.089390 10 H 2.160965 3.431108 3.909704 3.416210 2.163582 11 C 1.491842 2.410768 3.707329 4.242522 3.803946 12 H 2.175819 2.875699 4.234376 4.903290 4.534668 13 H 2.182771 3.364578 4.545192 4.830851 4.109236 14 C 2.410769 1.491842 2.573750 3.803945 4.242522 15 H 3.364580 2.182771 2.764529 4.109234 4.830849 16 H 2.875700 2.175819 3.303121 4.534667 4.903291 17 S 2.576318 2.576316 3.745053 4.601276 4.601277 18 O 3.827884 3.827879 5.049353 6.006170 6.006173 19 O 3.125286 3.125288 3.900308 4.505573 4.505571 6 7 8 9 10 6 C 0.000000 7 H 3.909704 0.000000 8 H 3.415653 2.486619 0.000000 9 H 2.158399 4.312256 2.483620 0.000000 10 H 1.088099 4.997655 4.312256 2.486619 0.000000 11 C 2.573752 4.556393 5.323812 4.698504 2.854805 12 H 3.303123 4.994035 5.985987 5.445522 3.536676 13 H 2.764532 5.471608 5.893364 4.824424 2.623904 14 C 3.707330 2.854803 4.698502 5.323811 4.556394 15 H 4.545192 2.623899 4.824420 5.893361 5.471609 16 H 4.234377 3.536672 5.445521 5.985988 4.994038 17 S 3.745056 4.273649 5.563529 5.563530 4.273653 18 O 5.049360 5.453863 6.966340 6.966344 5.453875 19 O 3.900304 4.405254 5.331465 5.331461 4.405248 11 12 13 14 15 11 C 0.000000 12 H 1.105046 0.000000 13 H 1.096018 1.744877 0.000000 14 C 2.523346 2.738301 3.583459 0.000000 15 H 3.583460 3.810485 4.612892 1.096018 0.000000 16 H 2.738300 2.487635 3.810483 1.105046 1.744877 17 S 1.867012 2.461600 2.549855 1.867007 2.549852 18 O 2.744650 2.892020 3.238019 2.744640 3.238007 19 O 2.802244 3.687978 3.167731 2.802247 3.167739 16 17 18 19 16 H 0.000000 17 S 2.461596 0.000000 18 O 2.892009 1.444580 0.000000 19 O 3.687979 1.448528 2.450472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063546 0.7373112 0.6783241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5373797658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723035069661E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-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 0.003533923 0.000426376 0.008527352 2 6 0.003533740 -0.000426578 0.008527258 3 6 0.001062973 -0.000769896 -0.001655859 4 6 -0.000498194 0.000411056 -0.003532137 5 6 -0.000498122 -0.000411000 -0.003532224 6 6 0.001063167 0.000769825 -0.001655928 7 1 -0.000050211 -0.000063917 -0.000284156 8 1 -0.000053934 -0.000020132 -0.000378162 9 1 -0.000053926 0.000020146 -0.000378179 10 1 -0.000050192 0.000063910 -0.000284168 11 6 0.008347754 -0.002984439 0.015051741 12 1 -0.000024868 0.001392575 0.000995265 13 1 0.000938018 -0.000535690 0.002395771 14 6 0.008347173 0.002983896 0.015051337 15 1 0.000937976 0.000535661 0.002395765 16 1 -0.000024895 -0.001392624 0.000995245 17 16 -0.015522812 0.000000871 -0.024771984 18 8 -0.006058589 0.000000219 -0.004755711 19 8 -0.004928981 -0.000000259 -0.012711226 ------------------------------------------------------------------- Cartesian Forces: Max 0.024771984 RMS 0.005827488 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350783 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39641 # 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 -0.711173 0.711005 -0.585994 2 6 0 -0.711170 -0.711004 -0.585994 3 6 0 -1.821473 -1.411611 -0.115216 4 6 0 -2.910069 -0.698918 0.407584 5 6 0 -2.910072 0.698908 0.407585 6 6 0 -1.821479 1.411607 -0.115215 7 1 0 -1.822331 -2.499597 -0.101363 8 1 0 -3.752365 -1.241966 0.834790 9 1 0 -3.752370 1.241952 0.834792 10 1 0 -1.822342 2.499592 -0.101361 11 6 0 0.666449 1.260018 -0.765125 12 1 0 0.993090 1.261062 -1.821584 13 1 0 0.778576 2.301433 -0.438756 14 6 0 0.666453 -1.260014 -0.765122 15 1 0 0.778582 -2.301430 -0.438754 16 1 0 0.993095 -1.261059 -1.821582 17 16 0 1.628034 0.000002 0.184482 18 8 0 3.020946 -0.000003 -0.197001 19 8 0 1.370722 0.000009 1.609286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441290 1.394723 0.000000 4 C 2.794678 2.412985 1.402246 0.000000 5 C 2.412986 2.794677 2.431597 1.397826 0.000000 6 C 1.394724 2.441289 2.823218 2.431597 1.402246 7 H 3.431837 2.160696 1.088074 2.164404 3.416525 8 H 3.883500 3.398442 2.158619 1.089435 2.158461 9 H 3.398443 3.883499 3.416471 2.158461 1.089435 10 H 2.160697 3.431836 3.911228 3.416525 2.164404 11 C 1.493769 2.411400 3.708064 4.243131 3.805469 12 H 2.175721 2.884482 4.239887 4.903607 4.529888 13 H 2.184146 3.363897 4.544407 4.829545 4.109806 14 C 2.411402 1.493769 2.575876 3.805468 4.243130 15 H 3.363898 2.184147 2.767081 4.109803 4.829543 16 H 2.884483 2.175721 3.294866 4.529887 4.903608 17 S 2.563406 2.563404 3.739194 4.597026 4.597026 18 O 3.819105 3.819101 5.044635 6.002578 6.002581 19 O 3.107903 3.107904 3.893159 4.500862 4.500860 6 7 8 9 10 6 C 0.000000 7 H 3.911228 0.000000 8 H 3.416472 2.486574 0.000000 9 H 2.158619 4.312844 2.483918 0.000000 10 H 1.088074 4.999190 4.312844 2.486574 0.000000 11 C 2.575878 4.557336 5.324056 4.699577 2.858532 12 H 3.294868 5.002831 5.986720 5.438390 3.524171 13 H 2.767084 5.470690 5.891267 4.824303 2.630186 14 C 3.708065 2.858529 4.699575 5.324055 4.557337 15 H 4.544407 2.630181 4.824299 5.891265 5.470690 16 H 4.239888 3.524167 5.438388 5.986720 5.002833 17 S 3.739196 4.270213 5.560043 5.560044 4.270217 18 O 5.044642 5.451096 6.963103 6.963107 5.451106 19 O 3.893156 4.401129 5.328074 5.328070 4.401124 11 12 13 14 15 11 C 0.000000 12 H 1.105804 0.000000 13 H 1.097103 1.743732 0.000000 14 C 2.520032 2.752931 3.578127 0.000000 15 H 3.578128 3.827477 4.602863 1.097103 0.000000 16 H 2.752930 2.522121 3.827476 1.105804 1.743732 17 S 1.847712 2.453106 2.531124 1.847708 2.531122 18 O 2.730215 2.888210 3.222309 2.730206 3.222298 19 O 2.778750 3.674743 3.137143 2.778753 3.137151 16 17 18 19 16 H 0.000000 17 S 2.453103 0.000000 18 O 2.888200 1.444207 0.000000 19 O 3.674745 1.447852 2.446613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225392 0.7399939 0.6791934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8893049660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748384841382E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 0.003348746 0.000366405 0.007934692 2 6 0.003348573 -0.000366604 0.007934615 3 6 0.000940105 -0.000688992 -0.001177716 4 6 -0.000494180 0.000265642 -0.003618966 5 6 -0.000494100 -0.000265577 -0.003619052 6 6 0.000940304 0.000688922 -0.001177772 7 1 -0.000047764 -0.000056434 -0.000274815 8 1 -0.000097377 -0.000005609 -0.000441540 9 1 -0.000097369 0.000005624 -0.000441557 10 1 -0.000047743 0.000056428 -0.000274824 11 6 0.005698405 -0.000278198 0.012274498 12 1 -0.000035082 0.001391522 0.000906486 13 1 0.000630799 -0.000341496 0.002134457 14 6 0.005697977 0.000277798 0.012274204 15 1 0.000630768 0.000341476 0.002134454 16 1 -0.000035108 -0.001391562 0.000906470 17 16 -0.010251385 0.000000632 -0.019351601 18 8 -0.004598161 0.000000240 -0.005573848 19 8 -0.005037409 -0.000000215 -0.010548186 ------------------------------------------------------------------- Cartesian Forces: Max 0.019351601 RMS 0.004649085 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002843303 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 = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 4.64028 # 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 -0.707164 0.711405 -0.576476 2 6 0 -0.707161 -0.711404 -0.576475 3 6 0 -1.820385 -1.412415 -0.116404 4 6 0 -2.910752 -0.698639 0.403013 5 6 0 -2.910754 0.698629 0.403014 6 6 0 -1.820390 1.412411 -0.116403 7 1 0 -1.823026 -2.500403 -0.105280 8 1 0 -3.754171 -1.241964 0.827747 9 1 0 -3.754176 1.241951 0.827749 10 1 0 -1.823037 2.500398 -0.105278 11 6 0 0.672203 1.260946 -0.751192 12 1 0 0.992553 1.281651 -1.809835 13 1 0 0.785884 2.298112 -0.408742 14 6 0 0.672207 -1.260943 -0.751189 15 1 0 0.785889 -2.298109 -0.408740 16 1 0 0.992558 -1.281648 -1.809833 17 16 0 1.624297 0.000002 0.176510 18 8 0 3.017297 -0.000003 -0.202577 19 8 0 1.366046 0.000009 1.600369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441626 1.393682 0.000000 4 C 2.793460 2.411508 1.402915 0.000000 5 C 2.411509 2.793459 2.432120 1.397268 0.000000 6 C 1.393682 2.441626 2.824826 2.432121 1.402915 7 H 3.432621 2.160485 1.088048 2.165147 3.416917 8 H 3.882235 3.396705 2.158704 1.089476 2.158160 9 H 3.396705 3.882234 3.417109 2.158160 1.089476 10 H 2.160486 3.432620 3.912830 3.416917 2.165147 11 C 1.495050 2.413159 3.709826 4.243787 3.806044 12 H 2.176096 2.895250 4.247155 4.904491 4.524646 13 H 2.185170 3.363705 4.543800 4.827482 4.108823 14 C 2.413160 1.495050 2.576608 3.806042 4.243786 15 H 3.363706 2.185170 2.768136 4.108820 4.827480 16 H 2.895251 2.176096 3.285947 4.524645 4.904491 17 S 2.551233 2.551231 3.734508 4.594134 4.594134 18 O 3.810185 3.810181 5.040386 5.999715 5.999718 19 O 3.089164 3.089166 3.885305 4.495861 4.495859 6 7 8 9 10 6 C 0.000000 7 H 3.912830 0.000000 8 H 3.417109 2.486670 0.000000 9 H 2.158704 4.313362 2.483915 0.000000 10 H 1.088048 5.000801 4.313362 2.486670 0.000000 11 C 2.576610 4.559728 5.324509 4.699600 2.860012 12 H 3.285949 5.013674 5.988060 5.430456 3.509759 13 H 2.768139 5.470306 5.888391 4.822502 2.634289 14 C 3.709827 2.860008 4.699598 5.324508 4.559729 15 H 4.543800 2.634284 4.822498 5.888389 5.470307 16 H 4.247156 3.509755 5.430455 5.988060 5.013676 17 S 3.734510 4.267958 5.558283 5.558283 4.267962 18 O 5.040392 5.448871 6.961093 6.961096 5.448881 19 O 3.885301 4.396758 5.325041 5.325038 4.396752 11 12 13 14 15 11 C 0.000000 12 H 1.106246 0.000000 13 H 1.098139 1.743264 0.000000 14 C 2.521889 2.772749 3.577299 0.000000 15 H 3.577300 3.849735 4.596222 1.098139 0.000000 16 H 2.772748 2.563298 3.849734 1.106246 1.743264 17 S 1.832237 2.446894 2.515307 1.832235 2.515305 18 O 2.718536 2.885395 3.209835 2.718528 3.209825 19 O 2.757031 3.662185 3.107153 2.757035 3.107161 16 17 18 19 16 H 0.000000 17 S 2.446891 0.000000 18 O 2.885386 1.443660 0.000000 19 O 3.662187 1.447090 2.444840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368500 0.7425732 0.6797818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1978110905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769297268202E-01 A.U. after 13 cycles NFock= 12 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 0.002998020 0.000300658 0.007183378 2 6 0.002997873 -0.000300843 0.007183310 3 6 0.000792207 -0.000572493 -0.000732761 4 6 -0.000589507 0.000166354 -0.003630546 5 6 -0.000589428 -0.000166283 -0.003630626 6 6 0.000792402 0.000572427 -0.000732808 7 1 -0.000042511 -0.000045311 -0.000245555 8 1 -0.000139791 0.000004883 -0.000493212 9 1 -0.000139782 -0.000004866 -0.000493228 10 1 -0.000042488 0.000045306 -0.000245562 11 6 0.003578246 0.001660212 0.009846404 12 1 -0.000072519 0.001348234 0.000806783 13 1 0.000363137 -0.000197235 0.001850848 14 6 0.003577955 -0.001660484 0.009846218 15 1 0.000363119 0.000197224 0.001850851 16 1 -0.000072537 -0.001348265 0.000806774 17 16 -0.005781068 0.000000425 -0.014630966 18 8 -0.003192038 0.000000248 -0.006159142 19 8 -0.004801290 -0.000000189 -0.008380159 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630966 RMS 0.003694846 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450149 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 = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88406 # 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 -0.702968 0.711781 -0.566272 2 6 0 -0.702966 -0.711781 -0.566271 3 6 0 -1.819329 -1.413192 -0.117204 4 6 0 -2.911788 -0.698423 0.397564 5 6 0 -2.911790 0.698413 0.397564 6 6 0 -1.819334 1.413187 -0.117203 7 1 0 -1.823750 -2.501174 -0.109271 8 1 0 -3.757082 -1.241831 0.818542 9 1 0 -3.757086 1.241817 0.818544 10 1 0 -1.823760 2.501169 -0.109270 11 6 0 0.676377 1.264273 -0.737766 12 1 0 0.991225 1.305091 -1.797609 13 1 0 0.790500 2.296423 -0.377724 14 6 0 0.676381 -1.264270 -0.737764 15 1 0 0.790505 -2.296420 -0.377722 16 1 0 0.991230 -1.305088 -1.797607 17 16 0 1.622035 0.000002 0.169347 18 8 0 3.014396 -0.000003 -0.209761 19 8 0 1.360923 0.000009 1.592007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442015 1.392805 0.000000 4 C 2.792229 2.409990 1.403335 0.000000 5 C 2.409991 2.792228 2.432558 1.396836 0.000000 6 C 1.392805 2.442014 2.826380 2.432558 1.403335 7 H 3.433378 2.160309 1.088020 2.165784 3.417320 8 H 3.880969 3.395039 2.158674 1.089512 2.157843 9 H 3.395039 3.880968 3.417544 2.157843 1.089512 10 H 2.160309 3.433378 3.914372 3.417320 2.165784 11 C 1.495744 2.415944 3.712474 4.244535 3.805801 12 H 2.176809 2.907619 4.255824 4.905748 4.518891 13 H 2.185655 3.363820 4.543162 4.824635 4.106295 14 C 2.415945 1.495744 2.576012 3.805799 4.244534 15 H 3.363821 2.185655 2.767525 4.106292 4.824633 16 H 2.907620 2.176809 3.276382 4.518890 4.905748 17 S 2.540355 2.540354 3.731248 4.592976 4.592977 18 O 3.801649 3.801645 5.036920 5.998024 5.998026 19 O 3.069924 3.069926 3.877181 4.491164 4.491162 6 7 8 9 10 6 C 0.000000 7 H 3.914372 0.000000 8 H 3.417544 2.486877 0.000000 9 H 2.158674 4.313771 2.483648 0.000000 10 H 1.088020 5.002343 4.313771 2.486877 0.000000 11 C 2.576014 4.563358 5.325243 4.698745 2.859302 12 H 3.276384 5.026154 5.989781 5.421690 3.493599 13 H 2.767527 5.470220 5.884793 4.819106 2.635971 14 C 3.712474 2.859299 4.698743 5.325242 4.563358 15 H 4.543162 2.635966 4.819103 5.884791 5.470221 16 H 4.255825 3.493596 5.421688 5.989781 5.026156 17 S 3.731250 4.266960 5.558642 5.558643 4.266962 18 O 5.036926 5.447350 6.960781 6.960784 5.447359 19 O 3.877177 4.392312 5.323005 5.323002 4.392306 11 12 13 14 15 11 C 0.000000 12 H 1.106373 0.000000 13 H 1.099086 1.743303 0.000000 14 C 2.528543 2.797144 3.580669 0.000000 15 H 3.580669 3.876500 4.592843 1.099086 0.000000 16 H 2.797143 2.610179 3.876499 1.106374 1.743303 17 S 1.820853 2.443378 2.502856 1.820851 2.502855 18 O 2.709892 2.884051 3.201172 2.709885 3.201162 19 O 2.737665 3.650947 3.078756 2.737669 3.078765 16 17 18 19 16 H 0.000000 17 S 2.443376 0.000000 18 O 2.884043 1.443050 0.000000 19 O 3.650949 1.446423 2.445474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489614 0.7448926 0.6800168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4487365147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786715987902E-01 A.U. after 13 cycles NFock= 12 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 0.002539199 0.000234752 0.006337926 2 6 0.002539086 -0.000234919 0.006337880 3 6 0.000612683 -0.000438668 -0.000353022 4 6 -0.000774144 0.000103063 -0.003574884 5 6 -0.000774069 -0.000102987 -0.003574952 6 6 0.000612864 0.000438614 -0.000353058 7 1 -0.000035255 -0.000032901 -0.000197502 8 1 -0.000176471 0.000010833 -0.000526656 9 1 -0.000176462 -0.000010816 -0.000526670 10 1 -0.000035232 0.000032897 -0.000197508 11 6 0.002095927 0.002682944 0.007926136 12 1 -0.000111993 0.001250597 0.000711980 13 1 0.000166796 -0.000111914 0.001569909 14 6 0.002095752 -0.002683122 0.007926043 15 1 0.000166786 0.000111910 0.001569915 16 1 -0.000112005 -0.001250618 0.000711977 17 16 -0.002437952 0.000000262 -0.010893192 18 8 -0.002006851 0.000000247 -0.006447625 19 8 -0.004188660 -0.000000171 -0.006446695 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893192 RMS 0.002989813 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004197513 at pt 36 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12790 # 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 -0.698865 0.712113 -0.555729 2 6 0 -0.698863 -0.712113 -0.555728 3 6 0 -1.818423 -1.413876 -0.117549 4 6 0 -2.913400 -0.698255 0.391261 5 6 0 -2.913402 0.698245 0.391262 6 6 0 -1.818428 1.413871 -0.117549 7 1 0 -1.824447 -2.501842 -0.112829 8 1 0 -3.761260 -1.241614 0.807187 9 1 0 -3.761264 1.241601 0.807189 10 1 0 -1.824457 2.501837 -0.112828 11 6 0 0.679191 1.269280 -0.724861 12 1 0 0.988993 1.330228 -1.785108 13 1 0 0.792684 2.295884 -0.346655 14 6 0 0.679194 -1.269278 -0.724859 15 1 0 0.792689 -2.295881 -0.346653 16 1 0 0.988997 -1.330226 -1.785105 17 16 0 1.621214 0.000002 0.163047 18 8 0 3.012345 -0.000003 -0.218445 19 8 0 1.355917 0.000008 1.584465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442384 1.392080 0.000000 4 C 2.791073 2.408559 1.403559 0.000000 5 C 2.408559 2.791072 2.432884 1.396500 0.000000 6 C 1.392080 2.442383 2.827747 2.432884 1.403559 7 H 3.434035 2.160146 1.087993 2.166299 3.417673 8 H 3.879801 3.393551 2.158571 1.089542 2.157525 9 H 3.393551 3.879800 3.417796 2.157524 1.089542 10 H 2.160146 3.434035 3.915720 3.417673 2.166299 11 C 1.496022 2.419413 3.715674 4.245425 3.805068 12 H 2.177683 2.920854 4.265260 4.907137 4.512723 13 H 2.185580 3.363996 4.542321 4.821249 4.102688 14 C 2.419413 1.496021 2.574456 3.805066 4.245424 15 H 3.363996 2.185580 2.765561 4.102685 4.821247 16 H 2.920855 2.177683 3.266397 4.512722 4.907137 17 S 2.531108 2.531107 3.729462 4.593731 4.593732 18 O 3.793936 3.793933 5.034435 5.997812 5.997814 19 O 3.051172 3.051174 3.869413 4.487580 4.487578 6 7 8 9 10 6 C 0.000000 7 H 3.915720 0.000000 8 H 3.417797 2.487136 0.000000 9 H 2.158571 4.314054 2.483216 0.000000 10 H 1.087993 5.003679 4.314054 2.487136 0.000000 11 C 2.574458 4.567729 5.326291 4.697402 2.856927 12 H 3.266398 5.039516 5.991600 5.412282 3.476303 13 H 2.765564 5.470121 5.880787 4.814697 2.635625 14 C 3.715673 2.856924 4.697400 5.326289 4.567730 15 H 4.542321 2.635621 4.814694 5.880784 5.470121 16 H 4.265261 3.476300 5.412280 5.991600 5.039518 17 S 3.729463 4.267073 5.561255 5.561255 4.267075 18 O 5.034440 5.446551 6.962417 6.962419 5.446559 19 O 3.869409 4.388027 5.322715 5.322711 4.388021 11 12 13 14 15 11 C 0.000000 12 H 1.106261 0.000000 13 H 1.099925 1.743609 0.000000 14 C 2.538558 2.824453 3.586961 0.000000 15 H 3.586962 3.905938 4.591764 1.099925 0.000000 16 H 2.824452 2.660454 3.905937 1.106262 1.743609 17 S 1.812968 2.442235 2.493457 1.812967 2.493457 18 O 2.703912 2.884077 3.196002 2.703906 3.195992 19 O 2.720661 3.641172 3.052458 2.720665 3.052466 16 17 18 19 16 H 0.000000 17 S 2.442233 0.000000 18 O 2.884069 1.442491 0.000000 19 O 3.641175 1.445963 2.448313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591502 0.7468193 0.6798701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6401550144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801437106239E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 0.002042569 0.000176265 0.005485031 2 6 0.002042484 -0.000176411 0.005485008 3 6 0.000408739 -0.000307370 -0.000058477 4 6 -0.001011730 0.000064602 -0.003472980 5 6 -0.001011663 -0.000064523 -0.003473030 6 6 0.000408893 0.000307333 -0.000058504 7 1 -0.000027859 -0.000021686 -0.000138235 8 1 -0.000203935 0.000012966 -0.000540081 9 1 -0.000203925 -0.000012951 -0.000540092 10 1 -0.000027838 0.000021682 -0.000138242 11 6 0.001180123 0.002928269 0.006498554 12 1 -0.000136863 0.001106442 0.000628859 13 1 0.000048760 -0.000075124 0.001312569 14 6 0.001180035 -0.002928385 0.006498530 15 1 0.000048756 0.000075122 0.001312577 16 1 -0.000136869 -0.001106457 0.000628861 17 16 -0.000217049 0.000000142 -0.008115218 18 8 -0.001132574 0.000000242 -0.006446272 19 8 -0.003250055 -0.000000159 -0.004868858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115218 RMS 0.002478466 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005018928 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37188 # 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 -0.695081 0.712391 -0.545092 2 6 0 -0.695079 -0.712392 -0.545092 3 6 0 -1.817797 -1.414423 -0.117435 4 6 0 -2.915804 -0.698119 0.384112 5 6 0 -2.915806 0.698109 0.384112 6 6 0 -1.817801 1.414418 -0.117435 7 1 0 -1.825099 -2.502367 -0.115495 8 1 0 -3.766792 -1.241375 0.793796 9 1 0 -3.766796 1.241362 0.793797 10 1 0 -1.825108 2.502362 -0.115494 11 6 0 0.681015 1.275094 -0.712313 12 1 0 0.985989 1.355775 -1.772381 13 1 0 0.793148 2.295854 -0.316159 14 6 0 0.681018 -1.275092 -0.712311 15 1 0 0.793153 -2.295851 -0.316156 16 1 0 0.985993 -1.355773 -1.772379 17 16 0 1.621629 0.000002 0.157532 18 8 0 3.011068 -0.000002 -0.228436 19 8 0 1.351716 0.000008 1.577825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442687 1.391486 0.000000 4 C 2.790084 2.407331 1.403660 0.000000 5 C 2.407331 2.790083 2.433099 1.396228 0.000000 6 C 1.391486 2.442686 2.828842 2.433099 1.403660 7 H 3.434555 2.159980 1.087970 2.166693 3.417938 8 H 3.878818 3.392324 2.158442 1.089564 2.157224 9 H 3.392324 3.878817 3.417915 2.157224 1.089564 10 H 2.159980 3.434554 3.916793 3.417938 2.166693 11 C 1.496074 2.423159 3.719065 4.246507 3.804232 12 H 2.178572 2.934202 4.274817 4.908454 4.506328 13 H 2.185083 3.364041 4.541220 4.817735 4.098720 14 C 2.423159 1.496074 2.572424 3.804230 4.246506 15 H 3.364041 2.185083 2.762872 4.098717 4.817733 16 H 2.934203 2.178572 3.256304 4.506327 4.908454 17 S 2.523554 2.523553 3.729056 4.596413 4.596413 18 O 3.787257 3.787254 5.032975 5.999199 5.999200 19 O 3.033751 3.033754 3.862685 4.485985 4.485983 6 7 8 9 10 6 C 0.000000 7 H 3.916793 0.000000 8 H 3.417915 2.487384 0.000000 9 H 2.158442 4.314222 2.482737 0.000000 10 H 1.087970 5.004730 4.314222 2.487384 0.000000 11 C 2.572426 4.572310 5.327661 4.696012 2.853601 12 H 3.256305 5.052994 5.993277 5.402529 3.458642 13 H 2.762874 5.469772 5.876822 4.810097 2.634042 14 C 3.719065 2.853598 4.696010 5.327659 4.572310 15 H 4.541219 2.634038 4.810094 5.876819 5.469772 16 H 4.274817 3.458639 5.402528 5.993277 5.052996 17 S 3.729056 4.268060 5.566052 5.566052 4.268061 18 O 5.032979 5.446384 6.966013 6.966016 5.446392 19 O 3.862681 4.384219 5.324928 5.324925 4.384213 11 12 13 14 15 11 C 0.000000 12 H 1.106012 0.000000 13 H 1.100664 1.743995 0.000000 14 C 2.550186 2.852756 3.594601 0.000000 15 H 3.594602 3.936007 4.591704 1.100664 0.000000 16 H 2.852756 2.711549 3.936006 1.106012 1.743995 17 S 1.807552 2.442688 2.486302 1.807551 2.486302 18 O 2.699843 2.884934 3.193402 2.699837 3.193393 19 O 2.705627 3.632594 3.028214 2.705631 3.028222 16 17 18 19 16 H 0.000000 17 S 2.442686 0.000000 18 O 2.884927 1.442051 0.000000 19 O 3.632597 1.445713 2.452759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680701 0.7482696 0.6793456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7792561258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813992127078E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 0.001564384 0.000130273 0.004695872 2 6 0.001564325 -0.000130395 0.004695870 3 6 0.000196186 -0.000192606 0.000148279 4 6 -0.001255717 0.000041605 -0.003347111 5 6 -0.001255660 -0.000041526 -0.003347148 6 6 0.000196312 0.000192583 0.000148253 7 1 -0.000022556 -0.000012918 -0.000078513 8 1 -0.000221280 0.000012733 -0.000536862 9 1 -0.000221272 -0.000012719 -0.000536870 10 1 -0.000022537 0.000012916 -0.000078516 11 6 0.000655519 0.002691672 0.005435790 12 1 -0.000144669 0.000937369 0.000556148 13 1 -0.000008403 -0.000066991 0.001087090 14 6 0.000655484 -0.002691759 0.005435804 15 1 -0.000008403 0.000066990 0.001087098 16 1 -0.000144672 -0.000937378 0.000556151 17 16 0.001123692 0.000000074 -0.006079156 18 8 -0.000557694 0.000000231 -0.006220609 19 8 -0.002093040 -0.000000152 -0.003621570 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220609 RMS 0.002091908 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005772649 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61593 # 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 -0.691773 0.712620 -0.534485 2 6 0 -0.691772 -0.712621 -0.534485 3 6 0 -1.817572 -1.414817 -0.116902 4 6 0 -2.919173 -0.698002 0.376090 5 6 0 -2.919175 0.697992 0.376090 6 6 0 -1.817576 1.414812 -0.116902 7 1 0 -1.825748 -2.502742 -0.116983 8 1 0 -3.773712 -1.241160 0.778487 9 1 0 -3.773716 1.241148 0.778488 10 1 0 -1.825757 2.502737 -0.116982 11 6 0 0.682166 1.280997 -0.699964 12 1 0 0.982420 1.380621 -1.759456 13 1 0 0.792620 2.295818 -0.286637 14 6 0 0.682169 -1.280995 -0.699962 15 1 0 0.792625 -2.295816 -0.286634 16 1 0 0.982425 -1.380620 -1.759454 17 16 0 1.623045 0.000002 0.152712 18 8 0 3.010404 -0.000002 -0.239538 19 8 0 1.349047 0.000008 1.572122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442905 1.391000 0.000000 4 C 2.789320 2.406382 1.403706 0.000000 5 C 2.406383 2.789319 2.433215 1.395994 0.000000 6 C 1.391000 2.442904 2.829629 2.433215 1.403706 7 H 3.434932 2.159802 1.087956 2.166976 3.418099 8 H 3.878079 3.391402 2.158324 1.089579 2.156958 9 H 3.391402 3.878078 3.417949 2.156958 1.089579 10 H 2.159802 3.434931 3.917562 3.418099 2.166976 11 C 1.496044 2.426850 3.722374 4.247819 3.803609 12 H 2.179382 2.947055 4.283972 4.909547 4.499887 13 H 2.184347 3.363860 4.539904 4.814516 4.095079 14 C 2.426850 1.496043 2.570325 3.803608 4.247818 15 H 3.363860 2.184347 2.760090 4.095077 4.814514 16 H 2.947056 2.179382 3.246402 4.499886 4.909547 17 S 2.517628 2.517627 3.729913 4.600962 4.600962 18 O 3.781659 3.781656 5.032504 6.002173 6.002174 19 O 3.018370 3.018372 3.857720 4.487250 4.487248 6 7 8 9 10 6 C 0.000000 7 H 3.917562 0.000000 8 H 3.417949 2.487573 0.000000 9 H 2.158324 4.314297 2.482308 0.000000 10 H 1.087956 5.005479 4.314297 2.487573 0.000000 11 C 2.570327 4.576700 5.329348 4.694922 2.849946 12 H 3.246403 5.065968 5.994638 5.392721 3.441326 13 H 2.760092 5.469078 5.873338 4.806063 2.632013 14 C 3.722373 2.849944 4.694921 5.329346 4.576700 15 H 4.539903 2.632010 4.806061 5.873335 5.469078 16 H 4.283973 3.441323 5.392720 5.994638 5.065970 17 S 3.729914 4.269736 5.572887 5.572887 4.269737 18 O 5.032508 5.446751 6.971448 6.971450 5.446758 19 O 3.857716 4.381342 5.330386 5.330383 4.381336 11 12 13 14 15 11 C 0.000000 12 H 1.105713 0.000000 13 H 1.101318 1.744365 0.000000 14 C 2.561993 2.880431 3.602310 0.000000 15 H 3.602310 3.965024 4.591634 1.101318 0.000000 16 H 2.880430 2.761241 3.965024 1.105713 1.744364 17 S 1.803679 2.443951 2.480606 1.803679 2.480606 18 O 2.696969 2.885999 3.192425 2.696964 3.192417 19 O 2.692219 3.624903 3.005885 2.692223 3.005892 16 17 18 19 16 H 0.000000 17 S 2.443950 0.000000 18 O 2.885992 1.441743 0.000000 19 O 3.624906 1.445614 2.458093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763250 0.7491892 0.6784547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8740097278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824751713932E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 0.001138213 0.000096826 0.004011189 2 6 0.001138178 -0.000096927 0.004011200 3 6 -0.000008581 -0.000101291 0.000275443 4 6 -0.001466641 0.000027492 -0.003212439 5 6 -0.001466595 -0.000027416 -0.003212466 6 6 -0.000008480 0.000101277 0.000275422 7 1 -0.000020898 -0.000006587 -0.000027784 8 1 -0.000229437 0.000011561 -0.000522715 9 1 -0.000229431 -0.000011548 -0.000522721 10 1 -0.000020883 0.000006586 -0.000027788 11 6 0.000354134 0.002246254 0.004609318 12 1 -0.000140998 0.000766097 0.000489764 13 1 -0.000029511 -0.000069501 0.000893415 14 6 0.000354125 -0.002246321 0.004609350 15 1 -0.000029511 0.000069499 0.000893423 16 1 -0.000140998 -0.000766107 0.000489770 17 16 0.001866561 0.000000028 -0.004555039 18 8 -0.000217066 0.000000222 -0.005856004 19 8 -0.000842182 -0.000000144 -0.002621337 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856004 RMS 0.001791048 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348085 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.85997 # 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 -0.689052 0.712805 -0.523975 2 6 0 -0.689050 -0.712806 -0.523975 3 6 0 -1.817855 -1.415059 -0.116030 4 6 0 -2.923594 -0.697896 0.367189 5 6 0 -2.923596 0.697887 0.367190 6 6 0 -1.817859 1.415054 -0.116030 7 1 0 -1.826497 -2.502975 -0.117241 8 1 0 -3.781985 -1.240997 0.761408 9 1 0 -3.781989 1.240985 0.761409 10 1 0 -1.826506 2.502970 -0.117240 11 6 0 0.682828 1.286509 -0.687785 12 1 0 0.978454 1.403863 -1.746458 13 1 0 0.791615 2.295497 -0.258508 14 6 0 0.682831 -1.286507 -0.687783 15 1 0 0.791620 -2.295494 -0.258505 16 1 0 0.978459 -1.403862 -1.746455 17 16 0 1.625252 0.000002 0.148553 18 8 0 3.010177 -0.000001 -0.251539 19 8 0 1.348607 0.000007 1.567441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443035 1.390604 0.000000 4 C 2.788804 2.405739 1.403739 0.000000 5 C 2.405740 2.788803 2.433250 1.395782 0.000000 6 C 1.390604 2.443035 2.830114 2.433250 1.403739 7 H 3.435179 2.159612 1.087951 2.167165 3.418159 8 H 3.877601 3.390788 2.158241 1.089589 2.156736 9 H 3.390788 3.877600 3.417937 2.156736 1.089589 10 H 2.159612 3.435179 3.918039 3.418160 2.167165 11 C 1.496002 2.430256 3.725424 4.249366 3.803385 12 H 2.180046 2.958939 4.292314 4.910282 4.493540 13 H 2.183520 3.363440 4.538486 4.811930 4.092266 14 C 2.430256 1.496002 2.568434 3.803384 4.249364 15 H 3.363440 2.183520 2.757684 4.092264 4.811928 16 H 2.958940 2.180046 3.236940 4.493539 4.910282 17 S 2.513242 2.513242 3.731942 4.607262 4.607262 18 O 3.777116 3.777114 5.032955 6.006622 6.006623 19 O 3.005687 3.005690 3.855252 4.492146 4.492144 6 7 8 9 10 6 C 0.000000 7 H 3.918039 0.000000 8 H 3.417938 2.487679 0.000000 9 H 2.158241 4.314303 2.481982 0.000000 10 H 1.087951 5.005945 4.314303 2.487679 0.000000 11 C 2.568436 4.580657 5.331323 4.694339 2.846410 12 H 3.236941 5.077941 5.995537 5.383098 3.424936 13 H 2.757686 5.468071 5.870676 4.803132 2.630125 14 C 3.725424 2.846408 4.694338 5.331321 4.580657 15 H 4.538485 2.630122 4.803129 5.870673 5.468070 16 H 4.292315 3.424933 5.383097 5.995536 5.077942 17 S 3.731942 4.272016 5.581567 5.581567 4.272016 18 O 5.032959 5.447598 6.978509 6.978511 5.447605 19 O 3.855248 4.379996 5.339734 5.339731 4.379990 11 12 13 14 15 11 C 0.000000 12 H 1.105420 0.000000 13 H 1.101894 1.744681 0.000000 14 C 2.573016 2.906248 3.609274 0.000000 15 H 3.609275 3.991761 4.590991 1.101894 0.000000 16 H 2.906247 2.807725 3.991760 1.105420 1.744681 17 S 1.800757 2.445452 2.475872 1.800756 2.475872 18 O 2.694805 2.886782 3.192393 2.694799 3.192386 19 O 2.680372 3.617976 2.985566 2.680376 2.985572 16 17 18 19 16 H 0.000000 17 S 2.445451 0.000000 18 O 2.886776 1.441558 0.000000 19 O 3.617978 1.445606 2.463636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842476 0.7495400 0.6772122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9291383773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834043575800E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 0.000779517 0.000072819 0.003445604 2 6 0.000779493 -0.000072903 0.003445623 3 6 -0.000192955 -0.000035066 0.000335448 4 6 -0.001620621 0.000018016 -0.003076701 5 6 -0.001620585 -0.000017944 -0.003076718 6 6 -0.000192879 0.000035061 0.000335423 7 1 -0.000023143 -0.000002143 0.000008532 8 1 -0.000230075 0.000010399 -0.000502812 9 1 -0.000230069 -0.000010388 -0.000502815 10 1 -0.000023131 0.000002143 0.000008529 11 6 0.000164770 0.001768193 0.003941600 12 1 -0.000132097 0.000609355 0.000427138 13 1 -0.000033877 -0.000071383 0.000730192 14 6 0.000164775 -0.001768256 0.003941642 15 1 -0.000033875 0.000071383 0.000730201 16 1 -0.000132098 -0.000609364 0.000427144 17 16 0.002233790 0.000000009 -0.003382642 18 8 -0.000040278 0.000000207 -0.005432132 19 8 0.000383339 -0.000000138 -0.001803255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432132 RMS 0.001561673 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618827 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10396 # 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 -0.686983 0.712951 -0.513634 2 6 0 -0.686982 -0.712952 -0.513634 3 6 0 -1.818714 -1.415171 -0.114940 4 6 0 -2.929027 -0.697798 0.357486 5 6 0 -2.929028 0.697789 0.357486 6 6 0 -1.818718 1.415166 -0.114940 7 1 0 -1.827481 -2.503089 -0.116450 8 1 0 -3.791451 -1.240893 0.742825 9 1 0 -3.791454 1.240882 0.742825 10 1 0 -1.827488 2.503084 -0.116449 11 6 0 0.683078 1.291349 -0.675870 12 1 0 0.974204 1.424807 -1.733621 13 1 0 0.790417 2.294816 -0.232250 14 6 0 0.683081 -1.291347 -0.675868 15 1 0 0.790422 -2.294814 -0.232247 16 1 0 0.974209 -1.424806 -1.733618 17 16 0 1.628056 0.000002 0.145067 18 8 0 3.010213 -0.000001 -0.264185 19 8 0 1.350932 0.000007 1.563898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443086 1.390282 0.000000 4 C 2.788516 2.405378 1.403782 0.000000 5 C 2.405379 2.788515 2.433225 1.395587 0.000000 6 C 1.390282 2.443086 2.830336 2.433226 1.403782 7 H 3.435317 2.159418 1.087955 2.167278 3.418135 8 H 3.877359 3.390448 2.158199 1.089593 2.156559 9 H 3.390448 3.877358 3.417906 2.156559 1.089593 10 H 2.159418 3.435317 3.918265 3.418135 2.167278 11 C 1.495972 2.433230 3.728116 4.251097 3.803610 12 H 2.180516 2.969498 4.299534 4.910539 4.487372 13 H 2.182701 3.362819 4.537105 4.810175 4.090545 14 C 2.433230 1.495972 2.566894 3.803609 4.251096 15 H 3.362819 2.182701 2.755925 4.090543 4.810173 16 H 2.969499 2.180516 3.228100 4.487371 4.910538 17 S 2.510297 2.510297 3.735043 4.615090 4.615089 18 O 3.773564 3.773562 5.034234 6.012317 6.012318 19 O 2.996252 2.996255 3.855889 4.501156 4.501154 6 7 8 9 10 6 C 0.000000 7 H 3.918265 0.000000 8 H 3.417906 2.487704 0.000000 9 H 2.158199 4.314263 2.481775 0.000000 10 H 1.087955 5.006173 4.314263 2.487704 0.000000 11 C 2.566896 4.584061 5.333512 4.694324 2.843272 12 H 3.228101 5.088521 5.995849 5.373836 3.409898 13 H 2.755926 5.466872 5.869031 4.801572 2.628728 14 C 3.728116 2.843270 4.694323 5.333511 4.584061 15 H 4.537104 2.628726 4.801570 5.869028 5.466872 16 H 4.299534 3.409896 5.373835 5.995849 5.088522 17 S 3.735043 4.274880 5.591797 5.591797 4.274880 18 O 5.034237 5.448904 6.986881 6.986883 5.448909 19 O 3.855885 4.380795 5.353326 5.353323 4.380790 11 12 13 14 15 11 C 0.000000 12 H 1.105171 0.000000 13 H 1.102391 1.744937 0.000000 14 C 2.582697 2.929349 3.615091 0.000000 15 H 3.615092 4.015405 4.589630 1.102391 0.000000 16 H 2.929349 2.849613 4.015404 1.105171 1.744937 17 S 1.798471 2.446847 2.471877 1.798471 2.471877 18 O 2.693070 2.886979 3.192914 2.693066 3.192907 19 O 2.670235 3.611870 2.967571 2.670239 2.967577 16 17 18 19 16 H 0.000000 17 S 2.446846 0.000000 18 O 2.886973 1.441473 0.000000 19 O 3.611873 1.445641 2.468826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919024 0.7493135 0.6756485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9471135923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842193857659E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 0.000491828 0.000054912 0.002995622 2 6 0.000491817 -0.000054978 0.002995642 3 6 -0.000348874 0.000008186 0.000342733 4 6 -0.001710995 0.000010875 -0.002943399 5 6 -0.001710969 -0.000010812 -0.002943412 6 6 -0.000348815 -0.000008187 0.000342708 7 1 -0.000028329 0.000000923 0.000029640 8 1 -0.000225159 0.000009590 -0.000480502 9 1 -0.000225155 -0.000009580 -0.000480504 10 1 -0.000028319 -0.000000923 0.000029636 11 6 0.000031341 0.001344302 0.003400829 12 1 -0.000121855 0.000476667 0.000368728 13 1 -0.000032375 -0.000068458 0.000597025 14 6 0.000031348 -0.001344358 0.003400872 15 1 -0.000032375 0.000068458 0.000597033 16 1 -0.000121855 -0.000476676 0.000368734 17 16 0.002376542 -0.000000003 -0.002469926 18 8 0.000029023 0.000000191 -0.005012309 19 8 0.001483176 -0.000000128 -0.001139149 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012309 RMS 0.001397136 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471168 at pt 47 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34791 # 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 -0.685580 0.713059 -0.503549 2 6 0 -0.685578 -0.713061 -0.503549 3 6 0 -1.820159 -1.415183 -0.113778 4 6 0 -2.935297 -0.697709 0.347158 5 6 0 -2.935299 0.697700 0.347158 6 6 0 -1.820163 1.415178 -0.113778 7 1 0 -1.828814 -2.503114 -0.114961 8 1 0 -3.801813 -1.240841 0.723152 9 1 0 -3.801816 1.240830 0.723153 10 1 0 -1.828821 2.503108 -0.114961 11 6 0 0.682950 1.295402 -0.664359 12 1 0 0.969764 1.443052 -1.721205 13 1 0 0.789151 2.293835 -0.208242 14 6 0 0.682953 -1.295400 -0.664357 15 1 0 0.789157 -2.293833 -0.208238 16 1 0 0.969769 -1.443052 -1.721202 17 16 0 1.631269 0.000002 0.142268 18 8 0 3.010353 0.000000 -0.277192 19 8 0 1.356224 0.000007 1.561552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426121 0.000000 3 C 2.443074 1.390026 0.000000 4 C 2.788404 2.405239 1.403838 0.000000 5 C 2.405239 2.788404 2.433161 1.395409 0.000000 6 C 1.390026 2.443073 2.830361 2.433162 1.403839 7 H 3.435368 2.159231 1.087966 2.167336 3.418051 8 H 3.877297 3.390320 2.158193 1.089594 2.156424 9 H 3.390320 3.877297 3.417868 2.156423 1.089594 10 H 2.159231 3.435368 3.918301 3.418051 2.167336 11 C 1.495946 2.435704 3.730411 4.252925 3.804226 12 H 2.180766 2.978535 4.305462 4.910243 4.481428 13 H 2.181946 3.362061 4.535884 4.809295 4.089944 14 C 2.435704 1.495946 2.565747 3.804225 4.252924 15 H 3.362061 2.181946 2.754901 4.089943 4.809294 16 H 2.978536 2.180766 3.219983 4.481427 4.910243 17 S 2.508649 2.508649 3.739073 4.624101 4.624101 18 O 3.770890 3.770889 5.036199 6.018918 6.018919 19 O 2.990326 2.990328 3.859910 4.514280 4.514278 6 7 8 9 10 6 C 0.000000 7 H 3.918301 0.000000 8 H 3.417868 2.487668 0.000000 9 H 2.158193 4.314196 2.481672 0.000000 10 H 1.087966 5.006222 4.314196 2.487668 0.000000 11 C 2.565748 4.586885 5.335805 4.694816 2.840666 12 H 3.219984 5.097478 5.995508 5.365050 3.396442 13 H 2.754902 5.465634 5.868423 4.801385 2.627979 14 C 3.730410 2.840665 4.694814 5.335804 4.586885 15 H 4.535883 2.627978 4.801383 5.868421 5.465634 16 H 4.305463 3.396440 5.365049 5.995508 5.097479 17 S 3.739073 4.278309 5.603169 5.603169 4.278309 18 O 5.036201 5.450636 6.996141 6.996142 5.450640 19 O 3.859906 4.384150 5.371031 5.371028 4.384145 11 12 13 14 15 11 C 0.000000 12 H 1.104983 0.000000 13 H 1.102810 1.745139 0.000000 14 C 2.590802 2.949290 3.619659 0.000000 15 H 3.619659 4.035591 4.587668 1.102810 0.000000 16 H 2.949290 2.886104 4.035591 1.104983 1.745139 17 S 1.796668 2.447961 2.468540 1.796668 2.468540 18 O 2.691612 2.886448 3.193771 2.691608 3.193765 19 O 2.661960 3.606692 2.952184 2.661963 2.952190 16 17 18 19 16 H 0.000000 17 S 2.447960 0.000000 18 O 2.886442 1.441464 0.000000 19 O 3.606694 1.445689 2.473282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992030 0.7485495 0.6738193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309266656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849511047663E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 0.000271129 0.000040933 0.002646296 2 6 0.000271120 -0.000040987 0.002646318 3 6 -0.000472504 0.000033211 0.000313254 4 6 -0.001744919 0.000005201 -0.002814674 5 6 -0.001744899 -0.000005146 -0.002814683 6 6 -0.000472460 -0.000033209 0.000313228 7 1 -0.000034871 0.000002913 0.000038201 8 1 -0.000216787 0.000009056 -0.000457531 9 1 -0.000216783 -0.000009048 -0.000457532 10 1 -0.000034862 -0.000002912 0.000038197 11 6 -0.000068188 0.001004350 0.002975275 12 1 -0.000112002 0.000371399 0.000317155 13 1 -0.000029790 -0.000061566 0.000493008 14 6 -0.000068178 -0.001004400 0.002975316 15 1 -0.000029790 0.000061566 0.000493016 16 1 -0.000112003 -0.000371408 0.000317160 17 16 0.002392930 -0.000000006 -0.001764381 18 8 0.000032027 0.000000171 -0.004637969 19 8 0.002390828 -0.000000117 -0.000619654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637969 RMS 0.001287142 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005933043 at pt 47 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59189 # 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 -0.684789 0.713133 -0.493799 2 6 0 -0.684787 -0.713135 -0.493798 3 6 0 -1.822137 -1.415130 -0.112680 4 6 0 -2.942151 -0.697630 0.336438 5 6 0 -2.942153 0.697622 0.336438 6 6 0 -1.822141 1.415125 -0.112680 7 1 0 -1.830552 -2.503077 -0.113168 8 1 0 -3.812704 -1.240828 0.702881 9 1 0 -3.812707 1.240817 0.702882 10 1 0 -1.830559 2.503072 -0.113168 11 6 0 0.682484 1.298684 -0.653341 12 1 0 0.965229 1.458583 -1.709376 13 1 0 0.787860 2.292656 -0.186572 14 6 0 0.682487 -1.298682 -0.653338 15 1 0 0.787865 -2.292653 -0.186567 16 1 0 0.965234 -1.458583 -1.709373 17 16 0 1.634721 0.000002 0.140125 18 8 0 3.010467 0.000000 -0.290313 19 8 0 1.364299 0.000006 1.560338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443014 1.389825 0.000000 4 C 2.788410 2.405249 1.403903 0.000000 5 C 2.405250 2.788410 2.433077 1.395253 0.000000 6 C 1.389825 2.443014 2.830255 2.433077 1.403903 7 H 3.435355 2.159062 1.087980 2.167357 3.417935 8 H 3.877352 3.390334 2.158212 1.089590 2.156323 9 H 3.390335 3.877352 3.417830 2.156323 1.089590 10 H 2.159062 3.435355 3.918211 3.417935 2.167357 11 C 1.495914 2.437683 3.732322 4.254752 3.805119 12 H 2.180799 2.986058 4.310113 4.909402 4.475718 13 H 2.181278 3.361228 4.534889 4.809192 4.090313 14 C 2.437683 1.495914 2.564959 3.805118 4.254751 15 H 3.361228 2.181278 2.754563 4.090312 4.809190 16 H 2.986058 2.180799 3.212593 4.475717 4.909402 17 S 2.508095 2.508095 3.743846 4.633896 4.633895 18 O 3.768936 3.768935 5.038671 6.026040 6.026041 19 O 2.987774 2.987776 3.867167 4.531020 4.531018 6 7 8 9 10 6 C 0.000000 7 H 3.918211 0.000000 8 H 3.417831 2.487597 0.000000 9 H 2.158212 4.314119 2.481645 0.000000 10 H 1.087980 5.006150 4.314119 2.487597 0.000000 11 C 2.564960 4.589175 5.338087 4.695683 2.838613 12 H 3.212594 5.104804 5.994535 5.356780 3.384563 13 H 2.754564 5.464478 5.868715 4.802365 2.627885 14 C 3.732321 2.838612 4.695681 5.338086 4.589174 15 H 4.534888 2.627883 4.802363 5.868713 5.464477 16 H 4.310114 3.384561 5.356779 5.994535 5.104805 17 S 3.743845 4.282252 5.615229 5.615229 4.282252 18 O 5.038673 5.452728 7.005837 7.005838 5.452731 19 O 3.867163 4.390117 5.392241 5.392239 4.390111 11 12 13 14 15 11 C 0.000000 12 H 1.104863 0.000000 13 H 1.103158 1.745300 0.000000 14 C 2.597366 2.966087 3.623076 0.000000 15 H 3.623076 4.052429 4.585309 1.103158 0.000000 16 H 2.966087 2.917166 4.052428 1.104864 1.745299 17 S 1.795248 2.448741 2.465799 1.795248 2.465799 18 O 2.690329 2.885169 3.194842 2.690326 3.194837 19 O 2.655524 3.602462 2.939424 2.655527 2.939429 16 17 18 19 16 H 0.000000 17 S 2.448740 0.000000 18 O 2.885164 1.441511 0.000000 19 O 3.602464 1.445730 2.476849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060456 0.7473356 0.6717987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8855891567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856250897215E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 0.000108420 0.000029893 0.002377481 2 6 0.000108416 -0.000029937 0.002377502 3 6 -0.000563951 0.000045809 0.000262568 4 6 -0.001736504 0.000000928 -0.002692338 5 6 -0.001736488 -0.000000881 -0.002692345 6 6 -0.000563916 -0.000045805 0.000262540 7 1 -0.000041289 0.000004035 0.000038322 8 1 -0.000206772 0.000008596 -0.000434856 9 1 -0.000206769 -0.000008590 -0.000434857 10 1 -0.000041282 -0.000004034 0.000038317 11 6 -0.000141736 0.000748636 0.002652918 12 1 -0.000103153 0.000292265 0.000275026 13 1 -0.000027779 -0.000053525 0.000415186 14 6 -0.000141727 -0.000748679 0.002652954 15 1 -0.000027779 0.000053525 0.000415193 16 1 -0.000103153 -0.000292273 0.000275031 17 16 0.002344032 -0.000000008 -0.001227856 18 8 -0.000002267 0.000000151 -0.004326965 19 8 0.003083697 -0.000000105 -0.000233823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326965 RMS 0.001216323 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005222947 at pt 47 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.83594 # 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 -0.684513 0.713176 -0.484420 2 6 0 -0.684512 -0.713178 -0.484420 3 6 0 -1.824552 -1.415040 -0.111745 4 6 0 -2.949336 -0.697563 0.325539 5 6 0 -2.949338 0.697555 0.325539 6 6 0 -1.824555 1.415034 -0.111745 7 1 0 -1.832684 -2.503004 -0.111389 8 1 0 -3.823790 -1.240839 0.682436 9 1 0 -3.823793 1.240829 0.682437 10 1 0 -1.832691 2.502999 -0.111389 11 6 0 0.681738 1.301300 -0.642806 12 1 0 0.960687 1.471719 -1.698148 13 1 0 0.786543 2.291363 -0.167009 14 6 0 0.681741 -1.301299 -0.642804 15 1 0 0.786548 -2.291361 -0.167004 16 1 0 0.960691 -1.471720 -1.698145 17 16 0 1.638282 0.000002 0.138562 18 8 0 3.010459 0.000001 -0.303392 19 8 0 1.374704 0.000006 1.560085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442924 1.389672 0.000000 4 C 2.788484 2.405350 1.403969 0.000000 5 C 2.405350 2.788483 2.432985 1.395118 0.000000 6 C 1.389672 2.442923 2.830074 2.432985 1.403969 7 H 3.435297 2.158919 1.087995 2.167356 3.417806 8 H 3.877472 3.390435 2.158246 1.089585 2.156250 9 H 3.390435 3.877472 3.417796 2.156250 1.089585 10 H 2.158919 3.435297 3.918047 3.417806 2.167356 11 C 1.495867 2.439230 3.733901 4.256506 3.806167 12 H 2.180644 2.992255 4.313654 4.908093 4.470227 13 H 2.180695 3.360359 4.534125 4.809685 4.091409 14 C 2.439230 1.495867 2.564462 3.806167 4.256505 15 H 3.360359 2.180695 2.754784 4.091408 4.809684 16 H 2.992256 2.180644 3.205847 4.470227 4.908093 17 S 2.508406 2.508406 3.749162 4.644114 4.644114 18 O 3.767521 3.767520 5.041468 6.033350 6.033350 19 O 2.988142 2.988144 3.877191 4.550608 4.550606 6 7 8 9 10 6 C 0.000000 7 H 3.918047 0.000000 8 H 3.417796 2.487513 0.000000 9 H 2.158246 4.314042 2.481668 0.000000 10 H 1.087995 5.006003 4.314042 2.487513 0.000000 11 C 2.564462 4.591019 5.340274 4.696779 2.837047 12 H 3.205848 5.110690 5.993028 5.348995 3.374063 13 H 2.754785 5.463460 5.869683 4.804204 2.628359 14 C 3.733900 2.837046 4.696779 5.340273 4.591019 15 H 4.534124 2.628358 4.804203 5.869681 5.463460 16 H 4.313654 3.374062 5.348994 5.993028 5.110692 17 S 3.749161 4.286622 5.627586 5.627585 4.286621 18 O 5.041469 5.455084 7.015590 7.015591 5.455087 19 O 3.877187 4.398435 5.416116 5.416114 4.398430 11 12 13 14 15 11 C 0.000000 12 H 1.104808 0.000000 13 H 1.103445 1.745431 0.000000 14 C 2.602599 2.980133 3.625546 0.000000 15 H 3.625546 4.066386 4.582723 1.103445 0.000000 16 H 2.980133 2.943439 4.066386 1.104808 1.745431 17 S 1.794126 2.449202 2.463568 1.794126 2.463568 18 O 2.689150 2.883204 3.196052 2.689146 3.196047 19 O 2.650717 3.599088 2.929010 2.650719 2.929015 16 17 18 19 16 H 0.000000 17 S 2.449201 0.000000 18 O 2.883200 1.441594 0.000000 19 O 3.599089 1.445753 2.479564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123846 0.7457821 0.6696594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8174887176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862595486923E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 -0.000007642 0.000021202 0.002168957 2 6 -0.000007645 -0.000021237 0.002168975 3 6 -0.000626741 0.000051140 0.000203532 4 6 -0.001699984 -0.000002206 -0.002577848 5 6 -0.001699972 0.000002245 -0.002577855 6 6 -0.000626715 -0.000051136 0.000203503 7 1 -0.000046674 0.000004541 0.000033791 8 1 -0.000196279 0.000008094 -0.000413140 9 1 -0.000196277 -0.000008089 -0.000413140 10 1 -0.000046669 -0.000004541 0.000033786 11 6 -0.000194019 0.000564637 0.002416112 12 1 -0.000095426 0.000235158 0.000243108 13 1 -0.000026676 -0.000046541 0.000358864 14 6 -0.000194011 -0.000564675 0.002416142 15 1 -0.000026675 0.000046541 0.000358870 16 1 -0.000095426 -0.000235164 0.000243113 17 16 0.002265460 -0.000000007 -0.000827231 18 8 -0.000055339 0.000000130 -0.004078155 19 8 0.003576709 -0.000000093 0.000038617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078155 RMS 0.001169219 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582465 at pt 47 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.08008 # 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 -0.684643 0.713192 -0.475406 2 6 0 -0.684641 -0.713194 -0.475406 3 6 0 -1.827299 -1.414929 -0.111022 4 6 0 -2.956658 -0.697507 0.314608 5 6 0 -2.956659 0.697499 0.314608 6 6 0 -1.827302 1.414924 -0.111022 7 1 0 -1.835159 -2.502909 -0.109821 8 1 0 -3.834834 -1.240866 0.662097 9 1 0 -3.834837 1.240855 0.662097 10 1 0 -1.835166 2.502904 -0.109821 11 6 0 0.680773 1.303393 -0.632674 12 1 0 0.956204 1.482954 -1.687422 13 1 0 0.785186 2.290007 -0.149131 14 6 0 0.680776 -1.303392 -0.632671 15 1 0 0.785192 -2.290005 -0.149127 16 1 0 0.956208 -1.482954 -1.687418 17 16 0 1.641867 0.000002 0.137477 18 8 0 3.010272 0.000001 -0.316365 19 8 0 1.386915 0.000006 1.560576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426387 0.000000 3 C 2.442813 1.389558 0.000000 4 C 2.788592 2.405499 1.404032 0.000000 5 C 2.405500 2.788592 2.432893 1.395006 0.000000 6 C 1.389558 2.442813 2.829852 2.432893 1.404032 7 H 3.435207 2.158801 1.088010 2.167343 3.417677 8 H 3.877623 3.390584 2.158288 1.089578 2.156199 9 H 3.390584 3.877622 3.417764 2.156199 1.089578 10 H 2.158801 3.435207 3.917841 3.417677 2.167343 11 C 1.495804 2.440433 3.735213 4.258151 3.807278 12 H 2.180342 2.997402 4.316323 4.906426 4.464925 13 H 2.180183 3.359474 4.533550 4.810581 4.092988 14 C 2.440433 1.495804 2.564176 3.807277 4.258150 15 H 3.359474 2.180183 2.755416 4.092986 4.810580 16 H 2.997403 2.180342 3.199619 4.464925 4.906426 17 S 2.509365 2.509365 3.754849 4.654495 4.654495 18 O 3.766475 3.766474 5.044431 6.040604 6.040605 19 O 2.990854 2.990856 3.889402 4.572263 4.572261 6 7 8 9 10 6 C 0.000000 7 H 3.917841 0.000000 8 H 3.417764 2.487430 0.000000 9 H 2.158288 4.313971 2.481721 0.000000 10 H 1.088010 5.005814 4.313971 2.487430 0.000000 11 C 2.564176 4.592519 5.342320 4.697986 2.835868 12 H 3.199620 5.115431 5.991116 5.341621 3.364649 13 H 2.755417 5.462582 5.871093 4.806602 2.629280 14 C 3.735213 2.835867 4.697985 5.342319 4.592518 15 H 4.533549 2.629280 4.806601 5.871092 5.462581 16 H 4.316324 3.364647 5.341621 5.991116 5.115432 17 S 3.754849 4.291321 5.639967 5.639967 4.291320 18 O 5.044433 5.457603 7.025142 7.025142 5.457605 19 O 3.889399 4.408693 5.441846 5.441844 4.408688 11 12 13 14 15 11 C 0.000000 12 H 1.104807 0.000000 13 H 1.103686 1.745542 0.000000 14 C 2.606785 2.992003 3.627289 0.000000 15 H 3.627289 4.078089 4.580012 1.103686 0.000000 16 H 2.992003 2.965908 4.078089 1.104807 1.745542 17 S 1.793226 2.449395 2.461741 1.793226 2.461741 18 O 2.688020 2.880650 3.197359 2.688017 3.197355 19 O 2.647224 3.596406 2.920493 2.647226 2.920497 16 17 18 19 16 H 0.000000 17 S 2.449394 0.000000 18 O 2.880646 1.441703 0.000000 19 O 3.596407 1.445756 2.481571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182366 0.7439933 0.6674595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7329016932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868658239631E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.000088386 0.000014473 0.002003992 2 6 -0.000088388 -0.000014499 0.002004008 3 6 -0.000666026 0.000052791 0.000144703 4 6 -0.001646435 -0.000004473 -0.002471863 5 6 -0.001646427 0.000004504 -0.002471871 6 6 -0.000666006 -0.000052788 0.000144676 7 1 -0.000050686 0.000004685 0.000027292 8 1 -0.000185840 0.000007557 -0.000392837 9 1 -0.000185839 -0.000007553 -0.000392838 10 1 -0.000050683 -0.000004684 0.000027288 11 6 -0.000229530 0.000436180 0.002244860 12 1 -0.000088695 0.000195109 0.000220247 13 1 -0.000026337 -0.000041419 0.000318979 14 6 -0.000229523 -0.000436212 0.002244885 15 1 -0.000026337 0.000041420 0.000318983 16 1 -0.000088695 -0.000195114 0.000220250 17 16 0.002175603 -0.000000007 -0.000532267 18 8 -0.000116446 0.000000112 -0.003880526 19 8 0.003904676 -0.000000081 0.000222040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904676 RMS 0.001134432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004116241 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32429 # 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 -0.685077 0.713187 -0.466722 2 6 0 -0.685075 -0.713189 -0.466721 3 6 0 -1.830286 -1.414807 -0.110525 4 6 0 -2.963988 -0.697461 0.303724 5 6 0 -2.963990 0.697453 0.303724 6 6 0 -1.830289 1.414802 -0.110525 7 1 0 -1.837908 -2.502802 -0.108556 8 1 0 -3.845692 -1.240901 0.642006 9 1 0 -3.845695 1.240891 0.642007 10 1 0 -1.837914 2.502797 -0.108557 11 6 0 0.679645 1.305101 -0.622831 12 1 0 0.951820 1.492791 -1.677050 13 1 0 0.783775 2.288609 -0.132480 14 6 0 0.679649 -1.305100 -0.622828 15 1 0 0.783780 -2.288606 -0.132475 16 1 0 0.951825 -1.492791 -1.677046 17 16 0 1.645429 0.000002 0.136770 18 8 0 3.009875 0.000001 -0.329229 19 8 0 1.400462 0.000006 1.561606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405676 1.404090 0.000000 5 C 2.405676 2.788718 2.432802 1.394913 0.000000 6 C 1.389478 2.442690 2.829609 2.432802 1.404090 7 H 3.435096 2.158707 1.088024 2.167323 3.417553 8 H 3.877786 3.390760 2.158335 1.089571 2.156166 9 H 3.390760 3.877786 3.417734 2.156166 1.089571 10 H 2.158707 3.435096 3.917612 3.417553 2.167323 11 C 1.495727 2.441378 3.736323 4.259674 3.808388 12 H 2.179933 3.001778 4.318361 4.904510 4.459775 13 H 2.179724 3.358575 4.533109 4.811716 4.094849 14 C 2.441378 1.495727 2.564032 3.808387 4.259673 15 H 3.358575 2.179724 2.756329 4.094848 4.811714 16 H 3.001779 2.179933 3.193777 4.459775 4.904510 17 S 2.510795 2.510795 3.760775 4.664874 4.664874 18 O 3.765662 3.765661 5.047442 6.047654 6.047654 19 O 2.995365 2.995367 3.903261 4.595340 4.595339 6 7 8 9 10 6 C 0.000000 7 H 3.917612 0.000000 8 H 3.417735 2.487356 0.000000 9 H 2.158335 4.313907 2.481792 0.000000 10 H 1.088024 5.005599 4.313907 2.487355 0.000000 11 C 2.564033 4.593765 5.344214 4.699217 2.834971 12 H 3.193778 5.119327 5.988924 5.334569 3.356024 13 H 2.756329 5.461813 5.872753 4.809317 2.630532 14 C 3.736323 2.834970 4.699217 5.344213 4.593765 15 H 4.533109 2.630532 4.809316 5.872752 5.461813 16 H 4.318361 3.356023 5.334569 5.988925 5.119329 17 S 3.760775 4.296260 5.652213 5.652213 4.296259 18 O 5.047443 5.460194 7.034340 7.034340 5.460196 19 O 3.903258 4.420467 5.468789 5.468786 4.420462 11 12 13 14 15 11 C 0.000000 12 H 1.104845 0.000000 13 H 1.103891 1.745641 0.000000 14 C 2.610201 3.002274 3.628502 0.000000 15 H 3.628502 4.088143 4.577215 1.103891 0.000000 16 H 3.002274 2.985582 4.088143 1.104846 1.745641 17 S 1.792488 2.449378 2.460216 1.792488 2.460216 18 O 2.686905 2.877609 3.198743 2.686902 3.198740 19 O 2.644733 3.594242 2.913406 2.644735 2.913409 16 17 18 19 16 H 0.000000 17 S 2.449377 0.000000 18 O 2.877605 1.441828 0.000000 19 O 3.594244 1.445741 2.483036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236529 0.7420529 0.6652389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6370469688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874503447117E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 -0.000143442 0.000009342 0.001870170 2 6 -0.000143443 -0.000009364 0.001870186 3 6 -0.000687086 0.000052801 0.000090743 4 6 -0.001583379 -0.000006138 -0.002374263 5 6 -0.001583373 0.000006163 -0.002374271 6 6 -0.000687071 -0.000052798 0.000090716 7 1 -0.000053342 0.000004654 0.000020421 8 1 -0.000175659 0.000007033 -0.000374160 9 1 -0.000175658 -0.000007029 -0.000374161 10 1 -0.000053339 -0.000004654 0.000020416 11 6 -0.000252457 0.000348232 0.002120971 12 1 -0.000082766 0.000167548 0.000204406 13 1 -0.000026507 -0.000038044 0.000291053 14 6 -0.000252450 -0.000348256 0.002120990 15 1 -0.000026508 0.000038044 0.000291057 16 1 -0.000082767 -0.000167553 0.000204409 17 16 0.002082987 -0.000000006 -0.000317139 18 8 -0.000179871 0.000000095 -0.003720796 19 8 0.004106130 -0.000000070 0.000339252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106130 RMS 0.001105213 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 71 Maximum DWI gradient std dev = 0.003814357 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56855 # 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 -0.685735 0.713165 -0.458321 2 6 0 -0.685733 -0.713167 -0.458320 3 6 0 -1.833439 -1.414679 -0.110244 4 6 0 -2.971249 -0.697423 0.292920 5 6 0 -2.971250 0.697415 0.292920 6 6 0 -1.833443 1.414674 -0.110244 7 1 0 -1.840863 -2.502687 -0.107620 8 1 0 -3.856292 -1.240942 0.622216 9 1 0 -3.856295 1.240932 0.622216 10 1 0 -1.840869 2.502682 -0.107621 11 6 0 0.678399 1.306537 -0.613173 12 1 0 0.947558 1.501661 -1.666888 13 1 0 0.782296 2.287171 -0.116651 14 6 0 0.678402 -1.306536 -0.613170 15 1 0 0.782301 -2.287169 -0.116646 16 1 0 0.947562 -1.501662 -1.666884 17 16 0 1.648943 0.000002 0.136353 18 8 0 3.009250 0.000002 -0.342006 19 8 0 1.414978 0.000005 1.563007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788852 2.405866 1.404139 0.000000 5 C 2.405866 2.788851 2.432714 1.394839 0.000000 6 C 1.389426 2.442560 2.829352 2.432714 1.404139 7 H 3.434969 2.158633 1.088037 2.167298 3.417435 8 H 3.877954 3.390951 2.158383 1.089564 2.156146 9 H 3.390951 3.877953 3.417706 2.156146 1.089564 10 H 2.158633 3.434969 3.917368 3.417435 2.167298 11 C 1.495638 2.442139 3.737283 4.261079 3.809459 12 H 2.179451 3.005618 4.319968 4.902434 4.454741 13 H 2.179300 3.357660 4.532748 4.812967 4.096850 14 C 2.442139 1.495638 2.563977 3.809458 4.261078 15 H 3.357659 2.179300 2.757422 4.096849 4.812966 16 H 3.005618 2.179451 3.188207 4.454740 4.902435 17 S 2.512560 2.512560 3.766844 4.675156 4.675156 18 O 3.764976 3.764976 5.050413 6.054411 6.054412 19 O 3.001226 3.001227 3.918330 4.619362 4.619361 6 7 8 9 10 6 C 0.000000 7 H 3.917368 0.000000 8 H 3.417706 2.487291 0.000000 9 H 2.158383 4.313851 2.481874 0.000000 10 H 1.088037 5.005369 4.313851 2.487290 0.000000 11 C 2.563977 4.594829 5.345957 4.700419 2.834265 12 H 3.188208 5.122637 5.986555 5.327755 3.347937 13 H 2.757423 5.461116 5.874522 4.812179 2.632019 14 C 3.737283 2.834265 4.700419 5.345957 4.594829 15 H 4.532747 2.632018 4.812178 5.874520 5.461115 16 H 4.319968 3.347936 5.327755 5.986555 5.122638 17 S 3.766844 4.301363 5.664240 5.664240 4.301362 18 O 5.050414 5.462782 7.043105 7.043106 5.462783 19 O 3.918327 4.433392 5.496483 5.496481 4.433388 11 12 13 14 15 11 C 0.000000 12 H 1.104914 0.000000 13 H 1.104071 1.745730 0.000000 14 C 2.613073 3.011434 3.629333 0.000000 15 H 3.629333 4.097047 4.574341 1.104071 0.000000 16 H 3.011434 3.003322 4.097047 1.104914 1.745730 17 S 1.791864 2.449203 2.458908 1.791864 2.458908 18 O 2.685783 2.874173 3.200196 2.685781 3.200194 19 O 2.642978 3.592447 2.907347 2.642979 2.907350 16 17 18 19 16 H 0.000000 17 S 2.449203 0.000000 18 O 2.874170 1.441965 0.000000 19 O 3.592448 1.445712 2.484105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286942 0.7400223 0.6630231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5338720081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880165881630E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 -0.000180221 0.000005489 0.001758776 2 6 -0.000180222 -0.000005506 0.001758789 3 6 -0.000694485 0.000052163 0.000043604 4 6 -0.001515637 -0.000007368 -0.002284412 5 6 -0.001515634 0.000007388 -0.002284422 6 6 -0.000694476 -0.000052160 0.000043577 7 1 -0.000054823 0.000004552 0.000013992 8 1 -0.000165812 0.000006557 -0.000357107 9 1 -0.000165811 -0.000006555 -0.000357108 10 1 -0.000054820 -0.000004552 0.000013988 11 6 -0.000266292 0.000288709 0.002029888 12 1 -0.000077483 0.000148805 0.000193580 13 1 -0.000026947 -0.000036001 0.000271529 14 6 -0.000266287 -0.000288728 0.002029902 15 1 -0.000026947 0.000036001 0.000271533 16 1 -0.000077483 -0.000148809 0.000193582 17 16 0.001991207 -0.000000005 -0.000161124 18 8 -0.000242610 0.000000079 -0.003587364 19 8 0.004214784 -0.000000060 0.000408795 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214784 RMS 0.001078142 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630634 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81283 # 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 -0.686556 0.713128 -0.450159 2 6 0 -0.686554 -0.713131 -0.450158 3 6 0 -1.836702 -1.414546 -0.110159 4 6 0 -2.978396 -0.697393 0.282205 5 6 0 -2.978397 0.697386 0.282205 6 6 0 -1.836705 1.414541 -0.110160 7 1 0 -1.843969 -2.502567 -0.106999 8 1 0 -3.866602 -1.240986 0.602726 9 1 0 -3.866604 1.240976 0.602726 10 1 0 -1.843975 2.502561 -0.107000 11 6 0 0.677067 1.307789 -0.603610 12 1 0 0.943424 1.509898 -1.656815 13 1 0 0.780742 2.285691 -0.101327 14 6 0 0.677071 -1.307788 -0.603607 15 1 0 0.780748 -2.285689 -0.101321 16 1 0 0.943428 -1.509899 -1.656811 17 16 0 1.652397 0.000002 0.136156 18 8 0 3.008390 0.000002 -0.354723 19 8 0 1.430190 0.000005 1.564651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788989 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 H 3.434830 2.158575 1.088049 2.167269 3.417324 8 H 3.878121 3.391150 2.158430 1.089558 2.156137 9 H 3.391150 3.878120 3.417676 2.156137 1.089558 10 H 2.158575 3.434830 3.917116 3.417324 2.167269 11 C 1.495539 2.442771 3.738133 4.262374 3.810470 12 H 2.178921 3.009104 4.321298 4.900266 4.449793 13 H 2.178899 3.356721 4.532422 4.814250 4.098895 14 C 2.442770 1.495539 2.563970 3.810470 4.262374 15 H 3.356721 2.178899 2.758625 4.098894 4.814249 16 H 3.009105 2.178921 3.182821 4.449793 4.900266 17 S 2.514561 2.514561 3.772987 4.685289 4.685289 18 O 3.764344 3.764343 5.053284 6.060828 6.060829 19 O 3.008092 3.008093 3.934276 4.643991 4.643990 6 7 8 9 10 6 C 0.000000 7 H 3.917116 0.000000 8 H 3.417676 2.487235 0.000000 9 H 2.158430 4.313801 2.481962 0.000000 10 H 1.088049 5.005128 4.313801 2.487235 0.000000 11 C 2.563970 4.595765 5.347563 4.701560 2.833683 12 H 3.182822 5.125559 5.984082 5.321110 3.340194 13 H 2.758625 5.460453 5.876304 4.815075 2.633668 14 C 3.738133 2.833682 4.701559 5.347562 4.595765 15 H 4.532421 2.633667 4.815074 5.876303 5.460453 16 H 4.321299 3.340193 5.321110 5.984082 5.125561 17 S 3.772987 4.306571 5.676010 5.676009 4.306570 18 O 5.053284 5.465309 7.051402 7.051402 5.465310 19 O 3.934273 4.447178 5.524614 5.524612 4.447174 11 12 13 14 15 11 C 0.000000 12 H 1.105004 0.000000 13 H 1.104233 1.745813 0.000000 14 C 2.615577 3.019858 3.629893 0.000000 15 H 3.629893 4.105180 4.571380 1.104233 0.000000 16 H 3.019858 3.019797 4.105180 1.105004 1.745813 17 S 1.791320 2.448913 2.457754 1.791320 2.457754 18 O 2.684645 2.870421 3.201718 2.684643 3.201716 19 O 2.641751 3.590900 2.902003 2.641752 2.902006 16 17 18 19 16 H 0.000000 17 S 2.448912 0.000000 18 O 2.870419 1.442109 0.000000 19 O 3.590901 1.445674 2.484897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334166 0.7379447 0.6608280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4262223733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885664227404E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 -0.000204163 0.000002623 0.001663803 2 6 -0.000204162 -0.000002637 0.001663814 3 6 -0.000691936 0.000051303 0.000003705 4 6 -0.001446172 -0.000008332 -0.002201415 5 6 -0.001446170 0.000008348 -0.002201424 6 6 -0.000691928 -0.000051301 0.000003680 7 1 -0.000055351 0.000004438 0.000008342 8 1 -0.000156353 0.000006144 -0.000341575 9 1 -0.000156352 -0.000006142 -0.000341577 10 1 -0.000055350 -0.000004438 0.000008338 11 6 -0.000273657 0.000248696 0.001960811 12 1 -0.000072717 0.000136099 0.000186169 13 1 -0.000027497 -0.000034907 0.000257733 14 6 -0.000273652 -0.000248710 0.001960821 15 1 -0.000027497 0.000034907 0.000257735 16 1 -0.000072717 -0.000136102 0.000186171 17 16 0.001901763 -0.000000004 -0.000048409 18 8 -0.000303174 0.000000066 -0.003471366 19 8 0.004257085 -0.000000052 0.000444645 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257085 RMS 0.001051694 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529096 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05712 # 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 -0.687496 0.713081 -0.442197 2 6 0 -0.687494 -0.713084 -0.442196 3 6 0 -1.840032 -1.414411 -0.110249 4 6 0 -2.985405 -0.697370 0.271574 5 6 0 -2.985406 0.697362 0.271574 6 6 0 -1.840036 1.414406 -0.110250 7 1 0 -1.847177 -2.502442 -0.106664 8 1 0 -3.876611 -1.241032 0.583512 9 1 0 -3.876614 1.241022 0.583512 10 1 0 -1.847183 2.502437 -0.106665 11 6 0 0.675673 1.308919 -0.594079 12 1 0 0.939418 1.517747 -1.646740 13 1 0 0.779112 2.284161 -0.086273 14 6 0 0.675677 -1.308918 -0.594076 15 1 0 0.779117 -2.284159 -0.086268 16 1 0 0.939422 -1.517748 -1.646736 17 16 0 1.655787 0.000002 0.136127 18 8 0 3.007292 0.000002 -0.367403 19 8 0 1.445904 0.000005 1.566440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789127 2.406264 1.404214 0.000000 5 C 2.406265 2.789126 2.432541 1.394731 0.000000 6 C 1.389386 2.442285 2.828817 2.432541 1.404214 7 H 3.434682 2.158530 1.088061 2.167237 3.417218 8 H 3.878285 3.391353 2.158476 1.089552 2.156136 9 H 3.391353 3.878285 3.417645 2.156136 1.089552 10 H 2.158530 3.434681 3.916857 3.417218 2.167236 11 C 1.495433 2.443315 3.738903 4.263571 3.811412 12 H 2.178361 3.012370 4.322464 4.898051 4.444908 13 H 2.178511 3.355755 4.532100 4.815513 4.100925 14 C 2.443315 1.495433 2.563983 3.811411 4.263571 15 H 3.355754 2.178511 2.759888 4.100924 4.815512 16 H 3.012371 2.178361 3.177552 4.444907 4.898051 17 S 2.516727 2.516727 3.779156 4.695246 4.695245 18 O 3.763712 3.763712 5.056011 6.066880 6.066880 19 O 3.015708 3.015709 3.950853 4.668994 4.668992 6 7 8 9 10 6 C 0.000000 7 H 3.916857 0.000000 8 H 3.417645 2.487188 0.000000 9 H 2.158476 4.313755 2.482054 0.000000 10 H 1.088061 5.004880 4.313756 2.487188 0.000000 11 C 2.563983 4.596610 5.349043 4.702622 2.833172 12 H 3.177553 5.128242 5.981557 5.314580 3.332655 13 H 2.759888 5.459797 5.878040 4.817939 2.635429 14 C 3.738902 2.833172 4.702621 5.349043 4.596610 15 H 4.532099 2.635429 4.817938 5.878039 5.459796 16 H 4.322465 3.332654 5.314580 5.981557 5.128244 17 S 3.779155 4.311837 5.687508 5.687508 4.311836 18 O 5.056011 5.467731 7.059216 7.059216 5.467732 19 O 3.950850 4.461603 5.552971 5.552969 4.461599 11 12 13 14 15 11 C 0.000000 12 H 1.105108 0.000000 13 H 1.104384 1.745893 0.000000 14 C 2.617837 3.027820 3.630259 0.000000 15 H 3.630259 4.112816 4.568320 1.104384 0.000000 16 H 3.027820 3.035495 4.112816 1.105109 1.745893 17 S 1.790834 2.448540 2.456705 1.790834 2.456705 18 O 2.683485 2.866419 3.203311 2.683483 3.203309 19 O 2.640900 3.589512 2.897143 2.640901 2.897145 16 17 18 19 16 H 0.000000 17 S 2.448539 0.000000 18 O 2.866417 1.442258 0.000000 19 O 3.589512 1.445630 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378671 0.7358495 0.6586633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3161053652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891008871147E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 -0.000219117 0.000000522 0.001581102 2 6 -0.000219117 -0.000000532 0.001581112 3 6 -0.000682244 0.000050385 -0.000029363 4 6 -0.001376842 -0.000009090 -0.002124339 5 6 -0.001376841 0.000009102 -0.002124350 6 6 -0.000682240 -0.000050383 -0.000029387 7 1 -0.000055143 0.000004326 0.000003568 8 1 -0.000147298 0.000005794 -0.000327388 9 1 -0.000147298 -0.000005793 -0.000327389 10 1 -0.000055142 -0.000004325 0.000003564 11 6 -0.000276492 0.000221789 0.001906066 12 1 -0.000068398 0.000127451 0.000181009 13 1 -0.000028041 -0.000034456 0.000247740 14 6 -0.000276488 -0.000221800 0.001906072 15 1 -0.000028040 0.000034456 0.000247741 16 1 -0.000068398 -0.000127453 0.000181010 17 16 0.001815176 -0.000000004 0.000032834 18 8 -0.000360688 0.000000055 -0.003366587 19 8 0.004252648 -0.000000044 0.000456987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252648 RMS 0.001025295 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484008 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30142 # 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 -0.688521 0.713026 -0.434402 2 6 0 -0.688519 -0.713028 -0.434401 3 6 0 -1.843399 -1.414274 -0.110492 4 6 0 -2.992263 -0.697351 0.261018 5 6 0 -2.992264 0.697344 0.261018 6 6 0 -1.843402 1.414269 -0.110492 7 1 0 -1.850451 -2.502316 -0.106580 8 1 0 -3.886323 -1.241079 0.564543 9 1 0 -3.886326 1.241070 0.564543 10 1 0 -1.850457 2.502311 -0.106582 11 6 0 0.674234 1.309971 -0.584532 12 1 0 0.935535 1.525380 -1.636596 13 1 0 0.777406 2.282573 -0.071326 14 6 0 0.674237 -1.309970 -0.584529 15 1 0 0.777411 -2.282571 -0.071321 16 1 0 0.935540 -1.525382 -1.636592 17 16 0 1.659109 0.000002 0.136225 18 8 0 3.005955 0.000002 -0.380062 19 8 0 1.461981 0.000005 1.568305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789265 2.406468 1.404238 0.000000 5 C 2.406468 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432455 1.404238 7 H 3.434526 2.158495 1.088072 2.167201 3.417117 8 H 3.878447 3.391560 2.158520 1.089546 2.156143 9 H 3.391560 3.878447 3.417612 2.156143 1.089546 10 H 2.158495 3.434526 3.916593 3.417117 2.167201 11 C 1.495321 2.443801 3.739613 4.264680 3.812280 12 H 2.177786 3.015510 4.323545 4.895822 4.440067 13 H 2.178129 3.354756 4.531758 4.816721 4.102904 14 C 2.443801 1.495321 2.563998 3.812280 4.264680 15 H 3.354756 2.178129 2.761181 4.102903 4.816720 16 H 3.015511 2.177786 3.172354 4.440067 4.895822 17 S 2.519005 2.519005 3.785315 4.705012 4.705012 18 O 3.763045 3.763045 5.058565 6.072553 6.072554 19 O 3.023887 3.023888 3.967881 4.694208 4.694207 6 7 8 9 10 6 C 0.000000 7 H 3.916593 0.000000 8 H 3.417612 2.487147 0.000000 9 H 2.158520 4.313714 2.482149 0.000000 10 H 1.088072 5.004626 4.313714 2.487147 0.000000 11 C 2.563998 4.597391 5.350413 4.703598 2.832698 12 H 3.172354 5.130790 5.979016 5.308125 3.325220 13 H 2.761181 5.459124 5.879696 4.820732 2.637270 14 C 3.739612 2.832698 4.703597 5.350412 4.597391 15 H 4.531757 2.637270 4.820731 5.879695 5.459123 16 H 4.323545 3.325219 5.308125 5.979016 5.130791 17 S 3.785314 4.317124 5.698733 5.698733 4.317124 18 O 5.058566 5.470016 7.066545 7.066546 5.470016 19 O 3.967878 4.476500 5.581414 5.581412 4.476497 11 12 13 14 15 11 C 0.000000 12 H 1.105223 0.000000 13 H 1.104527 1.745971 0.000000 14 C 2.619941 3.035513 3.630481 0.000000 15 H 3.630481 4.120144 4.565144 1.104527 0.000000 16 H 3.035513 3.050762 4.120144 1.105223 1.745971 17 S 1.790387 2.448108 2.455729 1.790387 2.455730 18 O 2.682303 2.862218 3.204977 2.682302 3.204976 19 O 2.640315 3.588217 2.892603 2.640316 2.892604 16 17 18 19 16 H 0.000000 17 S 2.448107 0.000000 18 O 2.862217 1.442410 0.000000 19 O 3.588218 1.445584 2.485959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420833 0.7337570 0.6565349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2049229876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896206024937E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 -0.000227797 -0.000000987 0.001507765 2 6 -0.000227796 0.000000979 0.001507773 3 6 -0.000667531 0.000049460 -0.000056346 4 6 -0.001308755 -0.000009687 -0.002052296 5 6 -0.001308756 0.000009696 -0.002052306 6 6 -0.000667528 -0.000049459 -0.000056368 7 1 -0.000054382 0.000004221 -0.000000366 8 1 -0.000138657 0.000005504 -0.000314362 9 1 -0.000138657 -0.000005503 -0.000314364 10 1 -0.000054382 -0.000004221 -0.000000370 11 6 -0.000276170 0.000203554 0.001860376 12 1 -0.000064471 0.000121464 0.000177291 13 1 -0.000028510 -0.000034437 0.000240201 14 6 -0.000276166 -0.000203561 0.001860380 15 1 -0.000028510 0.000034438 0.000240202 16 1 -0.000064472 -0.000121465 0.000177292 17 16 0.001731640 -0.000000003 0.000091232 18 8 -0.000414707 0.000000045 -0.003268826 19 8 0.004215607 -0.000000038 0.000453092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215607 RMS 0.000998798 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479624 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54573 # 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 -0.689610 0.712963 -0.426746 2 6 0 -0.689608 -0.712966 -0.426745 3 6 0 -1.846779 -1.414135 -0.110865 4 6 0 -2.998965 -0.697337 0.250524 5 6 0 -2.998966 0.697330 0.250524 6 6 0 -1.846782 1.414130 -0.110866 7 1 0 -1.853762 -2.502187 -0.106713 8 1 0 -3.895745 -1.241126 0.545786 9 1 0 -3.895748 1.241117 0.545786 10 1 0 -1.853768 2.502182 -0.106715 11 6 0 0.672762 1.310976 -0.574939 12 1 0 0.931768 1.532916 -1.626340 13 1 0 0.775627 2.280921 -0.056375 14 6 0 0.672765 -1.310975 -0.574935 15 1 0 0.775633 -2.280919 -0.056369 16 1 0 0.931773 -1.532918 -1.626336 17 16 0 1.662364 0.000002 0.136420 18 8 0 3.004381 0.000002 -0.392712 19 8 0 1.478323 0.000005 1.570192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789402 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828264 2.432369 1.404255 7 H 3.434365 2.158469 1.088083 2.167162 3.417019 8 H 3.878607 3.391767 2.158561 1.089541 2.156155 9 H 3.391767 3.878606 3.417576 2.156155 1.089541 10 H 2.158469 3.434365 3.916325 3.417019 2.167162 11 C 1.495205 2.444249 3.740278 4.265711 3.813075 12 H 2.177203 3.018588 4.324592 4.893599 4.435256 13 H 2.177749 3.353722 4.531382 4.817858 4.104815 14 C 2.444249 1.495205 2.564002 3.813075 4.265711 15 H 3.353721 2.177748 2.762486 4.104815 4.817857 16 H 3.018589 2.177203 3.167193 4.435256 4.893600 17 S 2.521358 2.521358 3.791440 4.714582 4.714582 18 O 3.762318 3.762318 5.060926 6.077845 6.077845 19 O 3.032491 3.032492 3.985228 4.719525 4.719524 6 7 8 9 10 6 C 0.000000 7 H 3.916325 0.000000 8 H 3.417576 2.487112 0.000000 9 H 2.158561 4.313674 2.482243 0.000000 10 H 1.088083 5.004369 4.313674 2.487111 0.000000 11 C 2.564002 4.598127 5.351683 4.704486 2.832236 12 H 3.167194 5.133274 5.976481 5.301716 3.317823 13 H 2.762486 5.458420 5.881253 4.823436 2.639168 14 C 3.740278 2.832236 4.704485 5.351682 4.598127 15 H 4.531381 2.639168 4.823435 5.881252 5.458419 16 H 4.324593 3.317822 5.301715 5.976482 5.133275 17 S 3.791439 4.322407 5.709689 5.709689 4.322406 18 O 5.060926 5.472138 7.073395 7.073395 5.472139 19 O 3.985226 4.491744 5.609850 5.609848 4.491741 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 H 1.104665 1.746048 0.000000 14 C 2.621951 3.043066 3.630593 0.000000 15 H 3.630593 4.127291 4.561841 1.104665 0.000000 16 H 3.043066 3.065834 4.127291 1.105345 1.746048 17 S 1.789970 2.447635 2.454804 1.789970 2.454804 18 O 2.681101 2.857864 3.206720 2.681100 3.206719 19 O 2.639916 3.586971 2.888266 2.639917 2.888268 16 17 18 19 16 H 0.000000 17 S 2.447635 0.000000 18 O 2.857862 1.442564 0.000000 19 O 3.586971 1.445536 2.486332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460949 0.7316806 0.6544463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0936501737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901259815118E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.000232090 -0.000002053 0.001441709 2 6 -0.000232090 0.000002048 0.001441716 3 6 -0.000649388 0.000048545 -0.000078082 4 6 -0.001242549 -0.000010173 -0.001984497 5 6 -0.001242550 0.000010180 -0.001984508 6 6 -0.000649388 -0.000048543 -0.000078103 7 1 -0.000053219 0.000004125 -0.000003549 8 1 -0.000130425 0.000005263 -0.000302325 9 1 -0.000130425 -0.000005263 -0.000302326 10 1 -0.000053219 -0.000004125 -0.000003552 11 6 -0.000273652 0.000190956 0.001820198 12 1 -0.000060892 0.000117181 0.000174472 13 1 -0.000028872 -0.000034705 0.000234195 14 6 -0.000273649 -0.000190961 0.001820200 15 1 -0.000028872 0.000034705 0.000234195 16 1 -0.000060892 -0.000117182 0.000174473 17 16 0.001651207 -0.000000002 0.000133037 18 8 -0.000465023 0.000000037 -0.003175353 19 8 0.004155989 -0.000000032 0.000438101 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155989 RMS 0.000972231 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506426 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79003 # 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 -0.690745 0.712895 -0.419209 2 6 0 -0.690743 -0.712898 -0.419208 3 6 0 -1.850155 -1.413994 -0.111351 4 6 0 -3.005509 -0.697327 0.240084 5 6 0 -3.005510 0.697320 0.240084 6 6 0 -1.850158 1.413989 -0.111352 7 1 0 -1.857087 -2.502057 -0.107031 8 1 0 -3.904886 -1.241174 0.527211 9 1 0 -3.904889 1.241164 0.527211 10 1 0 -1.857093 2.502052 -0.107033 11 6 0 0.671266 1.311953 -0.565278 12 1 0 0.928109 1.540433 -1.615942 13 1 0 0.773781 2.279200 -0.041344 14 6 0 0.671269 -1.311952 -0.565275 15 1 0 0.773787 -2.279198 -0.041339 16 1 0 0.928113 -1.540435 -1.615938 17 16 0 1.665551 0.000002 0.136689 18 8 0 3.002571 0.000003 -0.405356 19 8 0 1.494859 0.000005 1.572065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406876 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 H 3.434199 2.158449 1.088093 2.167120 3.416925 8 H 3.878763 3.391976 2.158599 1.089537 2.156172 9 H 3.391976 3.878763 3.417537 2.156172 1.089537 10 H 2.158449 3.434199 3.916054 3.416925 2.167120 11 C 1.495085 2.444673 3.740909 4.266672 3.813799 12 H 2.176620 3.021647 4.325643 4.891396 4.430466 13 H 2.177368 3.352650 4.530963 4.818916 4.106652 14 C 2.444673 1.495085 2.563989 3.813799 4.266671 15 H 3.352649 2.177367 2.763792 4.106652 4.818915 16 H 3.021648 2.176620 3.162047 4.430466 4.891396 17 S 2.523760 2.523761 3.797512 4.723955 4.723955 18 O 3.761514 3.761513 5.063079 6.082753 6.082753 19 O 3.041422 3.041423 4.002799 4.744866 4.744865 6 7 8 9 10 6 C 0.000000 7 H 3.916054 0.000000 8 H 3.417537 2.487080 0.000000 9 H 2.158599 4.313636 2.482338 0.000000 10 H 1.088093 5.004108 4.313636 2.487080 0.000000 11 C 2.563989 4.598829 5.352864 4.705288 2.831770 12 H 3.162048 5.135743 5.973967 5.295331 3.310418 13 H 2.763792 5.457673 5.882705 4.826046 2.641112 14 C 3.740909 2.831770 4.705288 5.352864 4.598829 15 H 4.530962 2.641113 4.826046 5.882704 5.457672 16 H 4.325643 3.310417 5.295331 5.973968 5.135744 17 S 3.797511 4.327664 5.720384 5.720383 4.327663 18 O 5.063079 5.474081 7.079771 7.079771 5.474082 19 O 4.002797 4.507240 5.638217 5.638215 4.507237 11 12 13 14 15 11 C 0.000000 12 H 1.105471 0.000000 13 H 1.104800 1.746125 0.000000 14 C 2.623905 3.050569 3.630618 0.000000 15 H 3.630618 4.134341 4.558398 1.104800 0.000000 16 H 3.050569 3.080868 4.134341 1.105471 1.746125 17 S 1.789574 2.447134 2.453914 1.789574 2.453914 18 O 2.679883 2.853390 3.208543 2.679882 3.208542 19 O 2.639650 3.585738 2.884055 2.639650 2.884057 16 17 18 19 16 H 0.000000 17 S 2.447134 0.000000 18 O 2.853389 1.442718 0.000000 19 O 3.585738 1.445489 2.486642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499248 0.7296294 0.6523995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9829628937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906173318752E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.000233328 -0.000002765 0.001381418 2 6 -0.000233327 0.000002762 0.001381422 3 6 -0.000628953 0.000047637 -0.000095399 4 6 -0.001178576 -0.000010557 -0.001920260 5 6 -0.001178579 0.000010561 -0.001920270 6 6 -0.000628954 -0.000047636 -0.000095420 7 1 -0.000051772 0.000004035 -0.000006086 8 1 -0.000122590 0.000005065 -0.000291123 9 1 -0.000122590 -0.000005065 -0.000291125 10 1 -0.000051772 -0.000004035 -0.000006089 11 6 -0.000269615 0.000181957 0.001783208 12 1 -0.000057618 0.000113954 0.000172187 13 1 -0.000029112 -0.000035158 0.000229103 14 6 -0.000269613 -0.000181959 0.001783208 15 1 -0.000029112 0.000035158 0.000229103 16 1 -0.000057619 -0.000113955 0.000172187 17 16 0.001573855 -0.000000002 0.000162765 18 8 -0.000511570 0.000000030 -0.003084461 19 8 0.004080844 -0.000000027 0.000415633 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080844 RMS 0.000945675 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556028 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03434 # 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 -0.691914 0.712823 -0.411773 2 6 0 -0.691912 -0.712825 -0.411772 3 6 0 -1.853514 -1.413852 -0.111935 4 6 0 -3.011895 -0.697320 0.229687 5 6 0 -3.011896 0.697313 0.229687 6 6 0 -1.853517 1.413847 -0.111936 7 1 0 -1.860408 -2.501925 -0.107505 8 1 0 -3.913756 -1.241221 0.508790 9 1 0 -3.913759 1.241212 0.508789 10 1 0 -1.860414 2.501920 -0.107507 11 6 0 0.669752 1.312916 -0.555539 12 1 0 0.924549 1.547983 -1.605384 13 1 0 0.771873 2.277404 -0.026189 14 6 0 0.669755 -1.312915 -0.555536 15 1 0 0.771878 -2.277402 -0.026183 16 1 0 0.924554 -1.547984 -1.605380 17 16 0 1.668671 0.000002 0.137017 18 8 0 3.000527 0.000003 -0.417996 19 8 0 1.511539 0.000005 1.573895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827700 2.432195 1.404268 7 H 3.434030 2.158435 1.088104 2.167076 3.416833 8 H 3.878916 3.392185 2.158634 1.089532 2.156192 9 H 3.392185 3.878916 3.417495 2.156192 1.089532 10 H 2.158435 3.434030 3.915781 3.416833 2.167076 11 C 1.494963 2.445082 3.741513 4.267570 3.814457 12 H 2.176041 3.024717 4.326719 4.889219 4.425689 13 H 2.176984 3.351539 4.530495 4.819891 4.108414 14 C 2.445082 1.494963 2.563953 3.814456 4.267569 15 H 3.351538 2.176984 2.765096 4.108414 4.819891 16 H 3.024717 2.176041 3.156902 4.425689 4.889220 17 S 2.526192 2.526192 3.803519 4.733133 4.733132 18 O 3.760621 3.760621 5.065015 6.087279 6.087279 19 O 3.050605 3.050605 4.020522 4.770179 4.770178 6 7 8 9 10 6 C 0.000000 7 H 3.915781 0.000000 8 H 3.417495 2.487053 0.000000 9 H 2.158634 4.313600 2.482433 0.000000 10 H 1.088104 5.003845 4.313600 2.487053 0.000000 11 C 2.563954 4.599506 5.353967 4.706008 2.831290 12 H 3.156902 5.138228 5.971481 5.288957 3.302977 13 H 2.765096 5.456877 5.884050 4.828565 2.643096 14 C 3.741513 2.831290 4.706007 5.353966 4.599506 15 H 4.530494 2.643096 4.828565 5.884049 5.456876 16 H 4.326719 3.302975 5.288957 5.971482 5.138229 17 S 3.803518 4.332879 5.730824 5.730824 4.332878 18 O 5.065015 5.475833 7.085682 7.085682 5.475833 19 O 4.020520 4.522918 5.666473 5.666472 4.522915 11 12 13 14 15 11 C 0.000000 12 H 1.105600 0.000000 13 H 1.104934 1.746202 0.000000 14 C 2.625831 3.058078 3.630569 0.000000 15 H 3.630569 4.141347 4.554806 1.104934 0.000000 16 H 3.058078 3.095967 4.141347 1.105600 1.746202 17 S 1.789194 2.446614 2.453048 1.789194 2.453048 18 O 2.678652 2.848828 3.210447 2.678651 3.210447 19 O 2.639475 3.584495 2.879917 2.639476 2.879918 16 17 18 19 16 H 0.000000 17 S 2.446614 0.000000 18 O 2.848826 1.442872 0.000000 19 O 3.584496 1.445444 2.486909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535915 0.7276093 0.6503955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8733282630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910949075608E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.000232427 -0.000003214 0.001325755 2 6 -0.000232425 0.000003211 0.001325761 3 6 -0.000607075 0.000046738 -0.000109038 4 6 -0.001116989 -0.000010868 -0.001859019 5 6 -0.001116991 0.000010870 -0.001859029 6 6 -0.000607077 -0.000046737 -0.000109057 7 1 -0.000050130 0.000003951 -0.000008083 8 1 -0.000115132 0.000004900 -0.000280624 9 1 -0.000115132 -0.000004900 -0.000280626 10 1 -0.000050130 -0.000003951 -0.000008087 11 6 -0.000264526 0.000175195 0.001747915 12 1 -0.000054615 0.000111356 0.000170199 13 1 -0.000029229 -0.000035727 0.000224523 14 6 -0.000264524 -0.000175196 0.001747914 15 1 -0.000029229 0.000035727 0.000224523 16 1 -0.000054615 -0.000111356 0.000170199 17 16 0.001499519 -0.000000001 0.000183661 18 8 -0.000554388 0.000000024 -0.002995119 19 8 0.003995116 -0.000000023 0.000388231 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995116 RMS 0.000919219 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627999 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27865 # 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 -0.693109 0.712747 -0.404423 2 6 0 -0.693107 -0.712749 -0.404421 3 6 0 -1.856847 -1.413710 -0.112603 4 6 0 -3.018124 -0.697316 0.219326 5 6 0 -3.018126 0.697309 0.219326 6 6 0 -1.856851 1.413705 -0.112605 7 1 0 -1.863714 -2.501793 -0.108112 8 1 0 -3.922366 -1.241268 0.490500 9 1 0 -3.922369 1.241258 0.490500 10 1 0 -1.863720 2.501788 -0.108114 11 6 0 0.668224 1.313873 -0.545714 12 1 0 0.921082 1.555598 -1.594654 13 1 0 0.769907 2.275530 -0.010880 14 6 0 0.668228 -1.313872 -0.545711 15 1 0 0.769912 -2.275528 -0.010874 16 1 0 0.921086 -1.555599 -1.594650 17 16 0 1.671726 0.000002 0.137390 18 8 0 2.998254 0.000003 -0.430630 19 8 0 1.528326 0.000004 1.575660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827415 2.432107 1.404265 7 H 3.433859 2.158425 1.088114 2.167029 3.416744 8 H 3.879067 3.392393 2.158666 1.089528 2.156216 9 H 3.392393 3.879067 3.417451 2.156216 1.089528 10 H 2.158425 3.433859 3.915507 3.416744 2.167029 11 C 1.494839 2.445482 3.742096 4.268411 3.815051 12 H 2.175467 3.027814 4.327834 4.887073 4.420920 13 H 2.176598 3.350387 4.529975 4.820787 4.110105 14 C 2.445482 1.494839 2.563894 3.815051 4.268411 15 H 3.350387 2.176598 2.766395 4.110105 4.820786 16 H 3.027814 2.175467 3.151747 4.420920 4.887074 17 S 2.528638 2.528638 3.809450 4.742116 4.742116 18 O 3.759634 3.759633 5.066728 6.091428 6.091428 19 O 3.059984 3.059984 4.038344 4.795425 4.795424 6 7 8 9 10 6 C 0.000000 7 H 3.915507 0.000000 8 H 3.417451 2.487028 0.000000 9 H 2.158666 4.313563 2.482526 0.000000 10 H 1.088114 5.003581 4.313564 2.487028 0.000000 11 C 2.563894 4.600164 5.354998 4.706650 2.830791 12 H 3.151747 5.140750 5.969029 5.282583 3.295481 13 H 2.766395 5.456027 5.885293 4.830999 2.645116 14 C 3.742095 2.830791 4.706650 5.354997 4.600164 15 H 4.529975 2.645116 4.830998 5.885292 5.456026 16 H 4.327835 3.295480 5.282583 5.969029 5.140751 17 S 3.809450 4.338040 5.741020 5.741019 4.338039 18 O 5.066728 5.477384 7.091136 7.091136 5.477384 19 O 4.038342 4.538724 5.694591 5.694590 4.538721 11 12 13 14 15 11 C 0.000000 12 H 1.105732 0.000000 13 H 1.105066 1.746281 0.000000 14 C 2.627745 3.065628 3.630453 0.000000 15 H 3.630453 4.148341 4.551057 1.105066 0.000000 16 H 3.065628 3.111197 4.148341 1.105732 1.746280 17 S 1.788827 2.446083 2.452200 1.788827 2.452201 18 O 2.677412 2.844199 3.212436 2.677411 3.212435 19 O 2.639366 3.583226 2.875817 2.639367 2.875818 16 17 18 19 16 H 0.000000 17 S 2.446083 0.000000 18 O 2.844198 1.443025 0.000000 19 O 3.583226 1.445401 2.487145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571092 0.7256242 0.6484347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7650683531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915589343083E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 -0.000230027 -0.000003456 0.001273866 2 6 -0.000230025 0.000003455 0.001273872 3 6 -0.000584354 0.000045845 -0.000119649 4 6 -0.001057827 -0.000011115 -0.001800302 5 6 -0.001057831 0.000011116 -0.001800314 6 6 -0.000584356 -0.000045844 -0.000119669 7 1 -0.000048359 0.000003871 -0.000009636 8 1 -0.000108031 0.000004763 -0.000270716 9 1 -0.000108031 -0.000004763 -0.000270718 10 1 -0.000048359 -0.000003871 -0.000009639 11 6 -0.000258714 0.000169786 0.001713399 12 1 -0.000051849 0.000109107 0.000168355 13 1 -0.000029232 -0.000036364 0.000220198 14 6 -0.000258712 -0.000169785 0.001713396 15 1 -0.000029231 0.000036364 0.000220198 16 1 -0.000051849 -0.000109107 0.000168355 17 16 0.001428105 -0.000000001 0.000198062 18 8 -0.000593572 0.000000020 -0.002906753 19 8 0.003902254 -0.000000020 0.000357695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902254 RMS 0.000892939 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717195 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52295 # 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 -0.694322 0.712668 -0.397148 2 6 0 -0.694321 -0.712671 -0.397146 3 6 0 -1.860147 -1.413568 -0.113345 4 6 0 -3.024199 -0.697315 0.208994 5 6 0 -3.024201 0.697307 0.208994 6 6 0 -1.860151 1.413563 -0.113346 7 1 0 -1.866993 -2.501661 -0.108831 8 1 0 -3.930724 -1.241314 0.472323 9 1 0 -3.930726 1.241305 0.472322 10 1 0 -1.866999 2.501656 -0.108833 11 6 0 0.666687 1.314828 -0.535799 12 1 0 0.917698 1.563297 -1.583746 13 1 0 0.767889 2.273573 0.004599 14 6 0 0.666690 -1.314828 -0.535796 15 1 0 0.767895 -2.273571 0.004605 16 1 0 0.917703 -1.563298 -1.583742 17 16 0 1.674717 0.000002 0.137800 18 8 0 2.995752 0.000003 -0.443256 19 8 0 1.545193 0.000004 1.577346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827130 2.432019 1.404257 7 H 3.433685 2.158419 1.088124 2.166980 3.416656 8 H 3.879216 3.392601 2.158695 1.089524 2.156242 9 H 3.392601 3.879216 3.417404 2.156242 1.089524 10 H 2.158419 3.433685 3.915232 3.416656 2.166980 11 C 1.494713 2.445878 3.742660 4.269201 3.815586 12 H 2.174901 3.030949 4.328998 4.884960 4.416155 13 H 2.176209 3.349195 4.529403 4.821606 4.111732 14 C 2.445878 1.494713 2.563810 3.815586 4.269201 15 H 3.349195 2.176209 2.767692 4.111731 4.821606 16 H 3.030950 2.174901 3.146576 4.416155 4.884961 17 S 2.531088 2.531088 3.815300 4.750908 4.750908 18 O 3.758546 3.758546 5.068213 6.095202 6.095202 19 O 3.069518 3.069519 4.056225 4.820579 4.820578 6 7 8 9 10 6 C 0.000000 7 H 3.915232 0.000000 8 H 3.417404 2.487005 0.000000 9 H 2.158695 4.313528 2.482619 0.000000 10 H 1.088124 5.003316 4.313528 2.487005 0.000000 11 C 2.563810 4.600807 5.355964 4.707220 2.830269 12 H 3.146576 5.143322 5.966612 5.276203 3.287921 13 H 2.767693 5.455120 5.886438 4.833356 2.647173 14 C 3.742660 2.830269 4.707220 5.355964 4.600807 15 H 4.529402 2.647174 4.833356 5.886438 5.455119 16 H 4.328999 3.287920 5.276202 5.966612 5.143323 17 S 3.815300 4.343139 5.750977 5.750976 4.343138 18 O 5.068213 5.478727 7.096141 7.096141 5.478728 19 O 4.056223 4.554617 5.722552 5.722551 4.554615 11 12 13 14 15 11 C 0.000000 12 H 1.105864 0.000000 13 H 1.105198 1.746360 0.000000 14 C 2.629656 3.073240 3.630274 0.000000 15 H 3.630274 4.155340 4.547144 1.105198 0.000000 16 H 3.073240 3.126595 4.155340 1.105864 1.746360 17 S 1.788471 2.445544 2.451367 1.788471 2.451367 18 O 2.676168 2.839526 3.214509 2.676167 3.214508 19 O 2.639302 3.581917 2.871732 2.639303 2.871733 16 17 18 19 16 H 0.000000 17 S 2.445544 0.000000 18 O 2.839526 1.443177 0.000000 19 O 3.581917 1.445361 2.487359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604895 0.7236764 0.6465172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6584042731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920096226671E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 -0.000226560 -0.000003557 0.001225088 2 6 -0.000226559 0.000003556 0.001225092 3 6 -0.000561242 0.000044960 -0.000127779 4 6 -0.001001049 -0.000011331 -0.001743730 5 6 -0.001001051 0.000011331 -0.001743740 6 6 -0.000561244 -0.000044960 -0.000127797 7 1 -0.000046511 0.000003794 -0.000010826 8 1 -0.000101266 0.000004648 -0.000261307 9 1 -0.000101266 -0.000004648 -0.000261308 10 1 -0.000046511 -0.000003794 -0.000010829 11 6 -0.000252412 0.000165153 0.001679105 12 1 -0.000049289 0.000107032 0.000166560 13 1 -0.000029129 -0.000037035 0.000215968 14 6 -0.000252410 -0.000165151 0.001679102 15 1 -0.000029129 0.000037035 0.000215968 16 1 -0.000049288 -0.000107032 0.000166560 17 16 0.001359502 -0.000000001 0.000207650 18 8 -0.000629260 0.000000015 -0.002819070 19 8 0.003804676 -0.000000016 0.000325292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804676 RMS 0.000866897 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821898 at pt 36 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76726 # 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 -0.695551 0.712587 -0.389938 2 6 0 -0.695549 -0.712590 -0.389937 3 6 0 -1.863409 -1.413425 -0.114149 4 6 0 -3.030122 -0.697316 0.198687 5 6 0 -3.030124 0.697308 0.198686 6 6 0 -1.863412 1.413420 -0.114151 7 1 0 -1.870239 -2.501528 -0.109646 8 1 0 -3.938837 -1.241359 0.454241 9 1 0 -3.938840 1.241350 0.454241 10 1 0 -1.870245 2.501523 -0.109648 11 6 0 0.665142 1.315786 -0.525793 12 1 0 0.914394 1.571092 -1.572656 13 1 0 0.765825 2.271531 0.020255 14 6 0 0.665145 -1.315785 -0.525790 15 1 0 0.765830 -2.271529 0.020261 16 1 0 0.914398 -1.571093 -1.572652 17 16 0 1.677643 0.000002 0.138239 18 8 0 2.993025 0.000003 -0.455871 19 8 0 1.562120 0.000004 1.578938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 H 3.433510 2.158416 1.088134 2.166929 3.416570 8 H 3.879362 3.392809 2.158721 1.089521 2.156270 9 H 3.392809 3.879362 3.417355 2.156270 1.089521 10 H 2.158416 3.433510 3.914956 3.416570 2.166929 11 C 1.494587 2.446271 3.743208 4.269944 3.816068 12 H 2.174344 3.034129 4.330215 4.882881 4.411391 13 H 2.175818 3.347962 4.528778 4.822354 4.113300 14 C 2.446271 1.494587 2.563701 3.816067 4.269944 15 H 3.347961 2.175817 2.768990 4.113300 4.822353 16 H 3.034130 2.174344 3.141385 4.411391 4.882882 17 S 2.533535 2.533535 3.821063 4.759513 4.759513 18 O 3.757355 3.757355 5.069467 6.098606 6.098606 19 O 3.079176 3.079177 4.074134 4.845620 4.845619 6 7 8 9 10 6 C 0.000000 7 H 3.914956 0.000000 8 H 3.417355 2.486984 0.000000 9 H 2.158721 4.313492 2.482710 0.000000 10 H 1.088134 5.003051 4.313492 2.486984 0.000000 11 C 2.563702 4.601437 5.356872 4.707723 2.829723 12 H 3.141385 5.145951 5.964230 5.269812 3.280290 13 H 2.768990 5.454154 5.887494 4.835647 2.649270 14 C 3.743208 2.829723 4.707723 5.356872 4.601436 15 H 4.528777 2.649271 4.835647 5.887493 5.454153 16 H 4.330216 3.280290 5.269811 5.964231 5.145952 17 S 3.821063 4.348169 5.760702 5.760702 4.348168 18 O 5.069467 5.479860 7.100704 7.100704 5.479860 19 O 4.074133 4.570565 5.750344 5.750343 4.570563 11 12 13 14 15 11 C 0.000000 12 H 1.105997 0.000000 13 H 1.105330 1.746441 0.000000 14 C 2.631571 3.080927 3.630033 0.000000 15 H 3.630033 4.162353 4.543059 1.105330 0.000000 16 H 3.080927 3.142185 4.162354 1.105997 1.746441 17 S 1.788123 2.445002 2.450546 1.788123 2.450546 18 O 2.674923 2.834826 3.216668 2.674923 3.216668 19 O 2.639270 3.580561 2.867649 2.639270 2.867650 16 17 18 19 16 H 0.000000 17 S 2.445002 0.000000 18 O 2.834825 1.443328 0.000000 19 O 3.580561 1.445324 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637418 0.7217675 0.6446428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5534877378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924471747851E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 -0.000222392 -0.000003462 0.001178913 2 6 -0.000222391 0.000003462 0.001178916 3 6 -0.000537942 0.000044081 -0.000133905 4 6 -0.000946636 -0.000011430 -0.001688987 5 6 -0.000946639 0.000011430 -0.001688997 6 6 -0.000537945 -0.000044081 -0.000133921 7 1 -0.000044621 0.000003719 -0.000011721 8 1 -0.000094815 0.000004551 -0.000252316 9 1 -0.000094816 -0.000004551 -0.000252317 10 1 -0.000044621 -0.000003719 -0.000011723 11 6 -0.000245773 0.000160937 0.001644728 12 1 -0.000046909 0.000105021 0.000164756 13 1 -0.000028935 -0.000037716 0.000211739 14 6 -0.000245771 -0.000160934 0.001644724 15 1 -0.000028935 0.000037716 0.000211738 16 1 -0.000046909 -0.000105021 0.000164756 17 16 0.001293584 -0.000000001 0.000213665 18 8 -0.000661609 0.000000012 -0.002731966 19 8 0.003704076 -0.000000013 0.000291916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704076 RMS 0.000841138 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940259 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01157 # 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 -0.696790 0.712505 -0.382788 2 6 0 -0.696788 -0.712507 -0.382787 3 6 0 -1.866627 -1.413282 -0.115010 4 6 0 -3.035895 -0.697318 0.188398 5 6 0 -3.035897 0.697310 0.188398 6 6 0 -1.866630 1.413277 -0.115012 7 1 0 -1.873445 -2.501395 -0.110542 8 1 0 -3.946713 -1.241404 0.436244 9 1 0 -3.946716 1.241395 0.436243 10 1 0 -1.873451 2.501390 -0.110545 11 6 0 0.663591 1.316746 -0.515697 12 1 0 0.911161 1.578987 -1.561385 13 1 0 0.763717 2.269400 0.036092 14 6 0 0.663594 -1.316746 -0.515694 15 1 0 0.763723 -2.269398 0.036098 16 1 0 0.911166 -1.578988 -1.561381 17 16 0 1.680507 0.000002 0.138701 18 8 0 2.990075 0.000003 -0.468470 19 8 0 1.579092 0.000004 1.580429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826559 2.431841 1.404225 7 H 3.433335 2.158416 1.088144 2.166876 3.416486 8 H 3.879507 3.393016 2.158745 1.089517 2.156300 9 H 3.393016 3.879507 3.417303 2.156300 1.089517 10 H 2.158416 3.433335 3.914681 3.416486 2.166876 11 C 1.494460 2.446664 3.743743 4.270644 3.816498 12 H 2.173796 3.037358 4.331487 4.880836 4.406627 13 H 2.175423 3.346686 4.528100 4.823035 4.114818 14 C 2.446664 1.494460 2.563569 3.816498 4.270644 15 H 3.346686 2.175423 2.770290 4.114818 4.823035 16 H 3.037358 2.173796 3.136173 4.406627 4.880836 17 S 2.535972 2.535972 3.826736 4.767932 4.767932 18 O 3.756058 3.756058 5.070489 6.101643 6.101643 19 O 3.088934 3.088935 4.092050 4.870535 4.870534 6 7 8 9 10 6 C 0.000000 7 H 3.914681 0.000000 8 H 3.417303 2.486965 0.000000 9 H 2.158745 4.313457 2.482799 0.000000 10 H 1.088144 5.002786 4.313457 2.486965 0.000000 11 C 2.563569 4.602054 5.357726 4.708163 2.829154 12 H 3.136173 5.148640 5.961885 5.263407 3.272587 13 H 2.770290 5.453129 5.888466 4.837882 2.651410 14 C 3.743742 2.829154 4.708163 5.357726 4.602054 15 H 4.528100 2.651410 4.837881 5.888465 5.453128 16 H 4.331488 3.272586 5.263407 5.961886 5.148641 17 S 3.826735 4.353124 5.770202 5.770202 4.353123 18 O 5.070489 5.480778 7.104831 7.104831 5.480778 19 O 4.092048 4.586544 5.777956 5.777955 4.586542 11 12 13 14 15 11 C 0.000000 12 H 1.106130 0.000000 13 H 1.105462 1.746523 0.000000 14 C 2.633492 3.088693 3.629729 0.000000 15 H 3.629729 4.169383 4.538798 1.105462 0.000000 16 H 3.088693 3.157976 4.169383 1.106130 1.746523 17 S 1.787783 2.444458 2.449735 1.787783 2.449735 18 O 2.673681 2.830112 3.218915 2.673681 3.218915 19 O 2.639260 3.579149 2.863559 2.639260 2.863559 16 17 18 19 16 H 0.000000 17 S 2.444458 0.000000 18 O 2.830111 1.443476 0.000000 19 O 3.579149 1.445290 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668737 0.7198984 0.6428110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4504224396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928717881613E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 -0.000217661 -0.000003330 0.001134927 2 6 -0.000217660 0.000003331 0.001134930 3 6 -0.000514817 0.000043210 -0.000138371 4 6 -0.000894424 -0.000011554 -0.001635838 5 6 -0.000894427 0.000011553 -0.001635847 6 6 -0.000514819 -0.000043210 -0.000138385 7 1 -0.000042717 0.000003646 -0.000012380 8 1 -0.000088661 0.000004467 -0.000243685 9 1 -0.000088661 -0.000004468 -0.000243687 10 1 -0.000042717 -0.000003646 -0.000012382 11 6 -0.000238914 0.000156913 0.001610106 12 1 -0.000044686 0.000103010 0.000162912 13 1 -0.000028662 -0.000038393 0.000207458 14 6 -0.000238913 -0.000156911 0.001610102 15 1 -0.000028662 0.000038394 0.000207458 16 1 -0.000044686 -0.000103009 0.000162911 17 16 0.001230230 0.000000000 0.000216990 18 8 -0.000690788 0.000000009 -0.002645434 19 8 0.003601646 -0.000000011 0.000258214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601646 RMS 0.000815697 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004072091 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25588 # 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 -0.698037 0.712421 -0.375690 2 6 0 -0.698036 -0.712423 -0.375689 3 6 0 -1.869800 -1.413140 -0.115921 4 6 0 -3.041520 -0.697322 0.178126 5 6 0 -3.041521 0.697315 0.178126 6 6 0 -1.869803 1.413135 -0.115923 7 1 0 -1.876606 -2.501263 -0.111509 8 1 0 -3.954358 -1.241448 0.418319 9 1 0 -3.954361 1.241439 0.418318 10 1 0 -1.876612 2.501258 -0.111511 11 6 0 0.662036 1.317710 -0.505511 12 1 0 0.907998 1.586985 -1.549930 13 1 0 0.761571 2.267179 0.052109 14 6 0 0.662040 -1.317709 -0.505508 15 1 0 0.761576 -2.267177 0.052115 16 1 0 0.908002 -1.586987 -1.549926 17 16 0 1.683310 0.000002 0.139183 18 8 0 2.986904 0.000003 -0.481049 19 8 0 1.596097 0.000004 1.581809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826274 2.431751 1.404203 7 H 3.433159 2.158418 1.088154 2.166822 3.416404 8 H 3.879649 3.393222 2.158767 1.089514 2.156331 9 H 3.393222 3.879649 3.417250 2.156331 1.089514 10 H 2.158418 3.433159 3.914406 3.416404 2.166822 11 C 1.494332 2.447058 3.744264 4.271305 3.816882 12 H 2.173258 3.040635 4.332815 4.878824 4.401862 13 H 2.175027 3.345369 4.527371 4.823655 4.116293 14 C 2.447058 1.494332 2.563415 3.816882 4.271304 15 H 3.345368 2.175027 2.771598 4.116292 4.823654 16 H 3.040636 2.173258 3.130938 4.401862 4.878825 17 S 2.538395 2.538395 3.832314 4.776169 4.776169 18 O 3.754655 3.754655 5.071278 6.104316 6.104316 19 O 3.098772 3.098773 4.109951 4.895312 4.895311 6 7 8 9 10 6 C 0.000000 7 H 3.914406 0.000000 8 H 3.417250 2.486947 0.000000 9 H 2.158767 4.313421 2.482887 0.000000 10 H 1.088154 5.002521 4.313421 2.486947 0.000000 11 C 2.563415 4.602662 5.358531 4.708546 2.828561 12 H 3.130939 5.151392 5.959576 5.256989 3.264811 13 H 2.771598 5.452044 5.889360 4.840069 2.653596 14 C 3.744264 2.828561 4.708546 5.358531 4.602662 15 H 4.527371 2.653596 4.840069 5.889359 5.452043 16 H 4.332816 3.264810 5.256989 5.959576 5.151393 17 S 3.832314 4.358001 5.779482 5.779482 4.358000 18 O 5.071278 5.481480 7.108529 7.108529 5.481480 19 O 4.109950 4.602534 5.805382 5.805381 4.602533 11 12 13 14 15 11 C 0.000000 12 H 1.106263 0.000000 13 H 1.105594 1.746607 0.000000 14 C 2.635420 3.096541 3.629362 0.000000 15 H 3.629362 4.176428 4.534355 1.105594 0.000000 16 H 3.096541 3.173972 4.176428 1.106263 1.746607 17 S 1.787451 2.443916 2.448933 1.787451 2.448933 18 O 2.672445 2.825397 3.221250 2.672444 3.221250 19 O 2.639265 3.577678 2.859457 2.639266 2.859458 16 17 18 19 16 H 0.000000 17 S 2.443916 0.000000 18 O 2.825397 1.443623 0.000000 19 O 3.577678 1.445260 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698917 0.7180694 0.6410216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3492799772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932836577963E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 -0.000212543 -0.000003141 0.001092817 2 6 -0.000212542 0.000003142 0.001092821 3 6 -0.000491971 0.000042347 -0.000141500 4 6 -0.000844341 -0.000011678 -0.001584081 5 6 -0.000844343 0.000011676 -0.001584088 6 6 -0.000491973 -0.000042347 -0.000141512 7 1 -0.000040817 0.000003575 -0.000012850 8 1 -0.000082786 0.000004395 -0.000235364 9 1 -0.000082786 -0.000004395 -0.000235365 10 1 -0.000040817 -0.000003575 -0.000012851 11 6 -0.000231919 0.000152956 0.001575180 12 1 -0.000042600 0.000100960 0.000161008 13 1 -0.000028322 -0.000039055 0.000203099 14 6 -0.000231917 -0.000152953 0.001575177 15 1 -0.000028322 0.000039056 0.000203099 16 1 -0.000042600 -0.000100959 0.000161008 17 16 0.001169323 -0.000000001 0.000218280 18 8 -0.000716956 0.000000006 -0.002559533 19 8 0.003498231 -0.000000007 0.000224655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498231 RMS 0.000790598 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216449 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50018 # 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 -0.699290 0.712336 -0.368640 2 6 0 -0.699289 -0.712338 -0.368639 3 6 0 -1.872924 -1.412998 -0.116877 4 6 0 -3.046998 -0.697328 0.167868 5 6 0 -3.047000 0.697320 0.167867 6 6 0 -1.872927 1.412993 -0.116879 7 1 0 -1.879719 -2.501131 -0.112536 8 1 0 -3.961777 -1.241491 0.400458 9 1 0 -3.961780 1.241482 0.400457 10 1 0 -1.879725 2.501126 -0.112539 11 6 0 0.660479 1.318677 -0.495235 12 1 0 0.904898 1.595085 -1.538293 13 1 0 0.759389 2.264864 0.068305 14 6 0 0.660482 -1.318677 -0.495232 15 1 0 0.759394 -2.264862 0.068310 16 1 0 0.904902 -1.595087 -1.538289 17 16 0 1.686051 0.000002 0.139681 18 8 0 2.983514 0.000003 -0.493605 19 8 0 1.613125 0.000004 1.583073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408279 1.404177 0.000000 5 C 2.408279 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 H 3.432982 2.158422 1.088163 2.166766 3.416323 8 H 3.879790 3.393427 2.158786 1.089510 2.156364 9 H 3.393427 3.879790 3.417194 2.156364 1.089510 10 H 2.158422 3.432982 3.914132 3.416323 2.166766 11 C 1.494205 2.447451 3.744774 4.271928 3.817223 12 H 2.172730 3.043963 4.334199 4.876846 4.397097 13 H 2.174629 3.344008 4.526591 4.824218 4.117730 14 C 2.447451 1.494205 2.563239 3.817223 4.271928 15 H 3.344008 2.174629 2.772916 4.117730 4.824217 16 H 3.043963 2.172730 3.125682 4.397097 4.876846 17 S 2.540799 2.540799 3.837797 4.784226 4.784225 18 O 3.753143 3.753143 5.071833 6.106627 6.106627 19 O 3.108676 3.108677 4.127826 4.919942 4.919942 6 7 8 9 10 6 C 0.000000 7 H 3.914132 0.000000 8 H 3.417194 2.486930 0.000000 9 H 2.158786 4.313385 2.482973 0.000000 10 H 1.088163 5.002257 4.313385 2.486930 0.000000 11 C 2.563239 4.603260 5.359289 4.708875 2.827945 12 H 3.125682 5.154208 5.957302 5.250556 3.256963 13 H 2.772916 5.450899 5.890183 4.842218 2.655832 14 C 3.744774 2.827945 4.708875 5.359289 4.603260 15 H 4.526591 2.655833 4.842217 5.890183 5.450898 16 H 4.334200 3.256962 5.250556 5.957303 5.154209 17 S 3.837797 4.362796 5.788546 5.788546 4.362796 18 O 5.071833 5.481963 7.111802 7.111802 5.481963 19 O 4.127824 4.618520 5.832617 5.832617 4.618518 11 12 13 14 15 11 C 0.000000 12 H 1.106396 0.000000 13 H 1.105726 1.746692 0.000000 14 C 2.637354 3.104469 3.628928 0.000000 15 H 3.628928 4.183484 4.529725 1.105726 0.000000 16 H 3.104469 3.190172 4.183484 1.106396 1.746692 17 S 1.787126 2.443376 2.448141 1.787126 2.448141 18 O 2.671217 2.820693 3.223674 2.671216 3.223673 19 O 2.639280 3.576143 2.855342 2.639281 2.855342 16 17 18 19 16 H 0.000000 17 S 2.443376 0.000000 18 O 2.820692 1.443767 0.000000 19 O 3.576143 1.445234 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728008 0.7162808 0.6392740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2501091462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936829774580E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 -0.000207132 -0.000002934 0.001052332 2 6 -0.000207132 0.000002936 0.001052333 3 6 -0.000469532 0.000041491 -0.000143532 4 6 -0.000796280 -0.000011804 -0.001533563 5 6 -0.000796283 0.000011802 -0.001533571 6 6 -0.000469535 -0.000041491 -0.000143544 7 1 -0.000038937 0.000003504 -0.000013167 8 1 -0.000077174 0.000004332 -0.000227311 9 1 -0.000077174 -0.000004332 -0.000227313 10 1 -0.000038937 -0.000003505 -0.000013170 11 6 -0.000224845 0.000148996 0.001539941 12 1 -0.000040633 0.000098851 0.000159038 13 1 -0.000027926 -0.000039695 0.000198651 14 6 -0.000224844 -0.000148994 0.001539938 15 1 -0.000027925 0.000039695 0.000198650 16 1 -0.000040634 -0.000098850 0.000159037 17 16 0.001110751 0.000000000 0.000218022 18 8 -0.000740269 0.000000006 -0.002474350 19 8 0.003394442 -0.000000008 0.000191578 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394442 RMS 0.000765862 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372885 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74449 # 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 -0.700547 0.712250 -0.361634 2 6 0 -0.700546 -0.712252 -0.361633 3 6 0 -1.875997 -1.412856 -0.117873 4 6 0 -3.052332 -0.697335 0.157621 5 6 0 -3.052334 0.697327 0.157620 6 6 0 -1.876001 1.412851 -0.117875 7 1 0 -1.882780 -2.501000 -0.113617 8 1 0 -3.968974 -1.241534 0.382656 9 1 0 -3.968977 1.241524 0.382655 10 1 0 -1.882786 2.500994 -0.113620 11 6 0 0.658919 1.319648 -0.484873 12 1 0 0.901859 1.603286 -1.526474 13 1 0 0.757174 2.262453 0.084676 14 6 0 0.658923 -1.319647 -0.484870 15 1 0 0.757180 -2.262450 0.084681 16 1 0 0.901863 -1.603288 -1.526470 17 16 0 1.688731 0.000002 0.140192 18 8 0 2.979907 0.000003 -0.506134 19 8 0 1.630171 0.000004 1.584216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 H 3.432806 2.158427 1.088173 2.166709 3.416243 8 H 3.879929 3.393631 2.158803 1.089507 2.156398 9 H 3.393631 3.879929 3.417137 2.156398 1.089507 10 H 2.158427 3.432806 3.913859 3.416243 2.166709 11 C 1.494078 2.447846 3.745273 4.272517 3.817523 12 H 2.172212 3.047339 4.335638 4.874901 4.392331 13 H 2.174229 3.342605 4.525761 4.824728 4.119137 14 C 2.447846 1.494078 2.563044 3.817523 4.272517 15 H 3.342604 2.174229 2.774249 4.119136 4.824727 16 H 3.047339 2.172212 3.120404 4.392331 4.874901 17 S 2.543182 2.543182 3.843183 4.792104 4.792104 18 O 3.751522 3.751522 5.072152 6.108581 6.108581 19 O 3.118633 3.118633 4.145660 4.944420 4.944419 6 7 8 9 10 6 C 0.000000 7 H 3.913859 0.000000 8 H 3.417137 2.486915 0.000000 9 H 2.158803 4.313350 2.483058 0.000000 10 H 1.088173 5.001994 4.313350 2.486915 0.000000 11 C 2.563044 4.603848 5.360005 4.709154 2.827309 12 H 3.120404 5.157087 5.955064 5.244110 3.249044 13 H 2.774249 5.449693 5.890941 4.844336 2.658122 14 C 3.745273 2.827309 4.709154 5.360005 4.603848 15 H 4.525761 2.658123 4.844336 5.890941 5.449693 16 H 4.335639 3.249043 5.244110 5.955065 5.157088 17 S 3.843182 4.367508 5.797398 5.797398 4.367507 18 O 5.072152 5.482227 7.114655 7.114655 5.482227 19 O 4.145659 4.634488 5.859657 5.859656 4.634487 11 12 13 14 15 11 C 0.000000 12 H 1.106528 0.000000 13 H 1.105857 1.746779 0.000000 14 C 2.639295 3.112474 3.628426 0.000000 15 H 3.628426 4.190546 4.524903 1.105857 0.000000 16 H 3.112475 3.206574 4.190546 1.106528 1.746779 17 S 1.786808 2.442839 2.447358 1.786808 2.447358 18 O 2.670000 2.816007 3.226186 2.669999 3.226186 19 O 2.639302 3.574541 2.851213 2.639302 2.851214 16 17 18 19 16 H 0.000000 17 S 2.442839 0.000000 18 O 2.816007 1.443909 0.000000 19 O 3.574541 1.445211 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756056 0.7145327 0.6375679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1529437640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940699404213E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 -0.000201578 -0.000002587 0.001013291 2 6 -0.000201577 0.000002589 0.001013294 3 6 -0.000447429 0.000040642 -0.000144706 4 6 -0.000750229 -0.000011815 -0.001484142 5 6 -0.000750232 0.000011812 -0.001484150 6 6 -0.000447431 -0.000040642 -0.000144718 7 1 -0.000037085 0.000003435 -0.000013365 8 1 -0.000071813 0.000004275 -0.000219497 9 1 -0.000071813 -0.000004276 -0.000219498 10 1 -0.000037085 -0.000003435 -0.000013366 11 6 -0.000217731 0.000144980 0.001504411 12 1 -0.000038773 0.000096679 0.000157001 13 1 -0.000027483 -0.000040309 0.000194113 14 6 -0.000217730 -0.000144977 0.001504406 15 1 -0.000027483 0.000040309 0.000194112 16 1 -0.000038773 -0.000096678 0.000157001 17 16 0.001054410 0.000000000 0.000216569 18 8 -0.000760882 0.000000004 -0.002389976 19 8 0.003290717 -0.000000006 0.000159220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290717 RMS 0.000741499 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541637 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98880 # 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 -0.701807 0.712163 -0.354669 2 6 0 -0.701805 -0.712166 -0.354668 3 6 0 -1.879018 -1.412716 -0.118906 4 6 0 -3.057522 -0.697343 0.147385 5 6 0 -3.057524 0.697336 0.147384 6 6 0 -1.879022 1.412711 -0.118908 7 1 0 -1.885789 -2.500869 -0.114745 8 1 0 -3.975953 -1.241575 0.364908 9 1 0 -3.975955 1.241566 0.364906 10 1 0 -1.885795 2.500864 -0.114748 11 6 0 0.657359 1.320620 -0.474425 12 1 0 0.898878 1.611585 -1.514474 13 1 0 0.754929 2.259943 0.101218 14 6 0 0.657362 -1.320619 -0.474422 15 1 0 0.754934 -2.259941 0.101223 16 1 0 0.898882 -1.611587 -1.514470 17 16 0 1.691351 0.000002 0.140715 18 8 0 2.976084 0.000003 -0.518631 19 8 0 1.647226 0.000004 1.585232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825426 2.431481 1.404115 7 H 3.432630 2.158435 1.088182 2.166651 3.416165 8 H 3.880066 3.393833 2.158819 1.089504 2.156433 9 H 3.393833 3.880066 3.417079 2.156433 1.089504 10 H 2.158435 3.432630 3.913587 3.416165 2.166651 11 C 1.493952 2.448241 3.745761 4.273074 3.817785 12 H 2.171704 3.050763 4.337132 4.872989 4.387566 13 H 2.173829 3.341158 4.524881 4.825190 4.120518 14 C 2.448241 1.493952 2.562830 3.817785 4.273074 15 H 3.341157 2.173829 2.775600 4.120518 4.825189 16 H 3.050763 2.171704 3.115105 4.387566 4.872990 17 S 2.545542 2.545542 3.848469 4.799806 4.799805 18 O 3.749791 3.749791 5.072235 6.110178 6.110178 19 O 3.128633 3.128633 4.163443 4.968737 4.968737 6 7 8 9 10 6 C 0.000000 7 H 3.913587 0.000000 8 H 3.417079 2.486900 0.000000 9 H 2.158819 4.313314 2.483141 0.000000 10 H 1.088182 5.001732 4.313314 2.486900 0.000000 11 C 2.562830 4.604427 5.360681 4.709387 2.826654 12 H 3.115105 5.160028 5.952862 5.237651 3.241057 13 H 2.775600 5.448427 5.891638 4.846431 2.660471 14 C 3.745761 2.826654 4.709387 5.360681 4.604427 15 H 4.524881 2.660471 4.846430 5.891638 5.448427 16 H 4.337132 3.241056 5.237650 5.952863 5.160029 17 S 3.848469 4.372133 5.806041 5.806040 4.372133 18 O 5.072235 5.482271 7.117090 7.117090 5.482271 19 O 4.163443 4.650428 5.886497 5.886496 4.650426 11 12 13 14 15 11 C 0.000000 12 H 1.106659 0.000000 13 H 1.105989 1.746868 0.000000 14 C 2.641239 3.120555 3.627851 0.000000 15 H 3.627851 4.197607 4.519883 1.105989 0.000000 16 H 3.120555 3.223172 4.197608 1.106659 1.746868 17 S 1.786496 2.442307 2.446585 1.786496 2.446585 18 O 2.668795 2.811349 3.228788 2.668795 3.228788 19 O 2.639328 3.572870 2.847072 2.639328 2.847072 16 17 18 19 16 H 0.000000 17 S 2.442307 0.000000 18 O 2.811349 1.444048 0.000000 19 O 3.572870 1.445191 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783098 0.7128249 0.6359027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0578077417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944447399443E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 -0.000195862 -0.000002241 0.000975524 2 6 -0.000195862 0.000002243 0.000975527 3 6 -0.000425858 0.000039802 -0.000145146 4 6 -0.000706033 -0.000011846 -0.001435751 5 6 -0.000706035 0.000011843 -0.001435757 6 6 -0.000425860 -0.000039802 -0.000145156 7 1 -0.000035268 0.000003368 -0.000013464 8 1 -0.000066689 0.000004224 -0.000211894 9 1 -0.000066689 -0.000004224 -0.000211894 10 1 -0.000035268 -0.000003368 -0.000013465 11 6 -0.000210611 0.000140903 0.001468634 12 1 -0.000037006 0.000094437 0.000154898 13 1 -0.000027001 -0.000040893 0.000189486 14 6 -0.000210611 -0.000140900 0.001468631 15 1 -0.000027001 0.000040893 0.000189486 16 1 -0.000037006 -0.000094436 0.000154898 17 16 0.001000213 -0.000000001 0.000214184 18 8 -0.000778936 0.000000002 -0.002306505 19 8 0.003187384 -0.000000004 0.000127764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187384 RMS 0.000717522 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723193 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23311 # 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 -0.703067 0.712076 -0.347744 2 6 0 -0.703066 -0.712079 -0.347742 3 6 0 -1.881985 -1.412576 -0.119973 4 6 0 -3.062570 -0.697353 0.137157 5 6 0 -3.062572 0.697345 0.137157 6 6 0 -1.881989 1.412571 -0.119975 7 1 0 -1.888742 -2.500739 -0.115915 8 1 0 -3.982716 -1.241616 0.347208 9 1 0 -3.982719 1.241606 0.347207 10 1 0 -1.888748 2.500734 -0.115918 11 6 0 0.655798 1.321594 -0.463892 12 1 0 0.895953 1.619980 -1.502292 13 1 0 0.752655 2.257332 0.117927 14 6 0 0.655801 -1.321593 -0.463889 15 1 0 0.752661 -2.257330 0.117933 16 1 0 0.895957 -1.619981 -1.502289 17 16 0 1.693912 0.000002 0.141247 18 8 0 2.972046 0.000003 -0.531094 19 8 0 1.664285 0.000004 1.586119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825146 2.431392 1.404080 7 H 3.432455 2.158443 1.088192 2.166592 3.416089 8 H 3.880202 3.394035 2.158832 1.089501 2.156469 9 H 3.394035 3.880202 3.417019 2.156469 1.089501 10 H 2.158443 3.432455 3.913317 3.416089 2.166592 11 C 1.493826 2.448637 3.746239 4.273601 3.818012 12 H 2.171206 3.054233 4.338679 4.871111 4.382803 13 H 2.173429 3.339666 4.523953 4.825606 4.121879 14 C 2.448637 1.493826 2.562600 3.818012 4.273601 15 H 3.339666 2.173429 2.776971 4.121879 4.825606 16 H 3.054234 2.171206 3.109787 4.382803 4.871112 17 S 2.547875 2.547876 3.853655 4.807332 4.807331 18 O 3.747949 3.747949 5.072082 6.111420 6.111420 19 O 3.138667 3.138667 4.181168 4.992890 4.992890 6 7 8 9 10 6 C 0.000000 7 H 3.913317 0.000000 8 H 3.417019 2.486886 0.000000 9 H 2.158832 4.313278 2.483222 0.000000 10 H 1.088192 5.001472 4.313278 2.486886 0.000000 11 C 2.562600 4.604997 5.361319 4.709577 2.825981 12 H 3.109788 5.163031 5.950697 5.231181 3.233005 13 H 2.776971 5.447100 5.892279 4.848509 2.662882 14 C 3.746239 2.825981 4.709577 5.361319 4.604997 15 H 4.523953 2.662882 4.848509 5.892278 5.447100 16 H 4.338680 3.233004 5.231181 5.950697 5.163031 17 S 3.853654 4.376670 5.814476 5.814476 4.376670 18 O 5.072082 5.482093 7.119111 7.119111 5.482093 19 O 4.181168 4.666330 5.913133 5.913132 4.666329 11 12 13 14 15 11 C 0.000000 12 H 1.106789 0.000000 13 H 1.106120 1.746958 0.000000 14 C 2.643187 3.128706 3.627202 0.000000 15 H 3.627202 4.204663 4.514662 1.106120 0.000000 16 H 3.128706 3.239960 4.204663 1.106789 1.746958 17 S 1.786191 2.441779 2.445822 1.786191 2.445822 18 O 2.667606 2.806726 3.231479 2.667606 3.231479 19 O 2.639355 3.571126 2.842919 2.639355 2.842919 16 17 18 19 16 H 0.000000 17 S 2.441779 0.000000 18 O 2.806726 1.444185 0.000000 19 O 3.571126 1.445176 2.488540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809168 0.7111574 0.6342782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647191124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948075695351E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 -0.000190067 -0.000001839 0.000938921 2 6 -0.000190066 0.000001841 0.000938923 3 6 -0.000404771 0.000038967 -0.000145001 4 6 -0.000663661 -0.000011824 -0.001388300 5 6 -0.000663662 0.000011821 -0.001388306 6 6 -0.000404773 -0.000038968 -0.000145009 7 1 -0.000033493 0.000003300 -0.000013486 8 1 -0.000061795 0.000004177 -0.000204485 9 1 -0.000061795 -0.000004177 -0.000204486 10 1 -0.000033493 -0.000003300 -0.000013487 11 6 -0.000203507 0.000136763 0.001432646 12 1 -0.000035328 0.000092131 0.000152731 13 1 -0.000026488 -0.000041445 0.000184780 14 6 -0.000203507 -0.000136760 0.001432643 15 1 -0.000026488 0.000041445 0.000184779 16 1 -0.000035328 -0.000092131 0.000152731 17 16 0.000948059 0.000000000 0.000211108 18 8 -0.000794523 0.000000001 -0.002224050 19 8 0.003084687 -0.000000003 0.000097349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084687 RMS 0.000693937 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916752 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47742 # 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 -0.704328 0.711989 -0.340855 2 6 0 -0.704326 -0.711991 -0.340854 3 6 0 -1.884897 -1.412437 -0.121073 4 6 0 -3.067476 -0.697363 0.126939 5 6 0 -3.067478 0.697355 0.126938 6 6 0 -1.884901 1.412432 -0.121075 7 1 0 -1.891638 -2.500610 -0.117123 8 1 0 -3.989267 -1.241656 0.329555 9 1 0 -3.989270 1.241646 0.329554 10 1 0 -1.891644 2.500605 -0.117127 11 6 0 0.654237 1.322568 -0.453277 12 1 0 0.893082 1.628466 -1.489930 13 1 0 0.750355 2.254618 0.134800 14 6 0 0.654241 -1.322567 -0.453274 15 1 0 0.750361 -2.254615 0.134806 16 1 0 0.893086 -1.628467 -1.489926 17 16 0 1.696412 0.000002 0.141788 18 8 0 2.967794 0.000003 -0.543518 19 8 0 1.681344 0.000004 1.586873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 H 3.432281 2.158453 1.088201 2.166532 3.416013 8 H 3.880335 3.394235 2.158843 1.089498 2.156505 9 H 3.394235 3.880335 3.416959 2.156505 1.089498 10 H 2.158453 3.432281 3.913049 3.416013 2.166532 11 C 1.493702 2.449033 3.746707 4.274099 3.818207 12 H 2.170719 3.057749 4.340280 4.869267 4.378043 13 H 2.173029 3.338130 4.522977 4.825981 4.123224 14 C 2.449033 1.493702 2.562354 3.818207 4.274099 15 H 3.338130 2.173029 2.778367 4.123224 4.825980 16 H 3.057749 2.170719 3.104452 4.378043 4.869268 17 S 2.550181 2.550181 3.858738 4.814683 4.814683 18 O 3.745995 3.745995 5.071692 6.112309 6.112309 19 O 3.148728 3.148728 4.198827 5.016874 5.016873 6 7 8 9 10 6 C 0.000000 7 H 3.913049 0.000000 8 H 3.416959 2.486873 0.000000 9 H 2.158843 4.313243 2.483302 0.000000 10 H 1.088201 5.001214 4.313243 2.486873 0.000000 11 C 2.562354 4.605558 5.361921 4.709728 2.825293 12 H 3.104452 5.166094 5.948567 5.224702 3.224890 13 H 2.778367 5.445712 5.892867 4.850576 2.665359 14 C 3.746707 2.825293 4.709727 5.361921 4.605558 15 H 4.522976 2.665359 4.850576 5.892866 5.445712 16 H 4.340280 3.224889 5.224702 5.948568 5.166094 17 S 3.858738 4.381119 5.822708 5.822707 4.381118 18 O 5.071692 5.481693 7.120721 7.120721 5.481693 19 O 4.198826 4.682187 5.939562 5.939561 4.682186 11 12 13 14 15 11 C 0.000000 12 H 1.106919 0.000000 13 H 1.106251 1.747051 0.000000 14 C 2.645135 3.136924 3.626475 0.000000 15 H 3.626475 4.211704 4.509233 1.106251 0.000000 16 H 3.136924 3.256933 4.211704 1.106919 1.747051 17 S 1.785892 2.441257 2.445069 1.785892 2.445069 18 O 2.666433 2.802145 3.234260 2.666433 3.234260 19 O 2.639382 3.569308 2.838756 2.639382 2.838757 16 17 18 19 16 H 0.000000 17 S 2.441257 0.000000 18 O 2.802145 1.444319 0.000000 19 O 3.569308 1.445163 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834293 0.7095300 0.6326940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8736897162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951586230198E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 -0.000184185 -0.000001445 0.000903372 2 6 -0.000184184 0.000001447 0.000903375 3 6 -0.000384273 0.000038141 -0.000144354 4 6 -0.000623007 -0.000011825 -0.001341758 5 6 -0.000623008 0.000011822 -0.001341761 6 6 -0.000384274 -0.000038142 -0.000144360 7 1 -0.000031761 0.000003234 -0.000013442 8 1 -0.000057120 0.000004133 -0.000197250 9 1 -0.000057120 -0.000004134 -0.000197251 10 1 -0.000031761 -0.000003234 -0.000013443 11 6 -0.000196434 0.000132551 0.001396507 12 1 -0.000033727 0.000089764 0.000150507 13 1 -0.000025949 -0.000041964 0.000179999 14 6 -0.000196434 -0.000132548 0.001396504 15 1 -0.000025949 0.000041964 0.000179998 16 1 -0.000033727 -0.000089763 0.000150507 17 16 0.000897891 0.000000000 0.000207458 18 8 -0.000807795 -0.000000001 -0.002142666 19 8 0.002982819 -0.000000001 0.000068057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982819 RMS 0.000670751 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124848 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72172 # 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 -0.705587 0.711902 -0.334002 2 6 0 -0.705585 -0.711904 -0.334000 3 6 0 -1.887753 -1.412299 -0.122203 4 6 0 -3.072242 -0.697374 0.116729 5 6 0 -3.072243 0.697367 0.116728 6 6 0 -1.887756 1.412294 -0.122205 7 1 0 -1.894475 -2.500482 -0.118367 8 1 0 -3.995608 -1.241695 0.311947 9 1 0 -3.995611 1.241685 0.311945 10 1 0 -1.894481 2.500477 -0.118370 11 6 0 0.652678 1.323541 -0.442581 12 1 0 0.890263 1.637041 -1.477387 13 1 0 0.748031 2.251797 0.151833 14 6 0 0.652681 -1.323540 -0.442578 15 1 0 0.748036 -2.251795 0.151838 16 1 0 0.890268 -1.637042 -1.477383 17 16 0 1.698854 0.000002 0.142337 18 8 0 2.963329 0.000003 -0.555902 19 8 0 1.698398 0.000004 1.587491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 H 3.432107 2.158464 1.088210 2.166472 3.415939 8 H 3.880467 3.394433 2.158853 1.089495 2.156542 9 H 3.394433 3.880467 3.416897 2.156542 1.089495 10 H 2.158464 3.432107 3.912784 3.415939 2.166472 11 C 1.493578 2.449429 3.747166 4.274570 3.818371 12 H 2.170242 3.061308 4.341932 4.867458 4.373288 13 H 2.172629 3.336549 4.521952 4.826316 4.124558 14 C 2.449429 1.493578 2.562093 3.818371 4.274570 15 H 3.336549 2.172629 2.779790 4.124558 4.826316 16 H 3.061309 2.170242 3.099100 4.373288 4.867458 17 S 2.552457 2.552457 3.863719 4.821861 4.821861 18 O 3.743926 3.743926 5.071064 6.112846 6.112846 19 O 3.158809 3.158810 4.216412 5.040682 5.040682 6 7 8 9 10 6 C 0.000000 7 H 3.912784 0.000000 8 H 3.416897 2.486860 0.000000 9 H 2.158853 4.313207 2.483380 0.000000 10 H 1.088210 5.000958 4.313207 2.486860 0.000000 11 C 2.562093 4.606110 5.362491 4.709840 2.824590 12 H 3.099100 5.169216 5.946476 5.218217 3.216715 13 H 2.779790 5.444263 5.893406 4.852638 2.667906 14 C 3.747166 2.824590 4.709840 5.362491 4.606110 15 H 4.521952 2.667906 4.852638 5.893405 5.444263 16 H 4.341932 3.216714 5.218217 5.946476 5.169217 17 S 3.863719 4.385476 5.830736 5.830736 4.385476 18 O 5.071064 5.481070 7.121923 7.121923 5.481070 19 O 4.216411 4.697991 5.965780 5.965780 4.697990 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 H 1.106381 1.747144 0.000000 14 C 2.647081 3.145205 3.625666 0.000000 15 H 3.625666 4.218726 4.503592 1.106381 0.000000 16 H 3.145205 3.274082 4.218726 1.107047 1.747144 17 S 1.785600 2.440741 2.444327 1.785600 2.444327 18 O 2.665278 2.797611 3.237130 2.665278 3.237130 19 O 2.639408 3.567415 2.834587 2.639408 2.834588 16 17 18 19 16 H 0.000000 17 S 2.440741 0.000000 18 O 2.797611 1.444450 0.000000 19 O 3.567415 1.445155 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858500 0.7079427 0.6311497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7847301172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954980946121E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000178230 -0.000001091 0.000868809 2 6 -0.000178230 0.000001093 0.000868809 3 6 -0.000364400 0.000037324 -0.000143282 4 6 -0.000584002 -0.000011866 -0.001296075 5 6 -0.000584003 0.000011863 -0.001296079 6 6 -0.000364401 -0.000037325 -0.000143288 7 1 -0.000030077 0.000003168 -0.000013347 8 1 -0.000052656 0.000004092 -0.000190182 9 1 -0.000052656 -0.000004093 -0.000190183 10 1 -0.000030077 -0.000003168 -0.000013349 11 6 -0.000189419 0.000128296 0.001360253 12 1 -0.000032198 0.000087335 0.000148227 13 1 -0.000025388 -0.000042447 0.000175153 14 6 -0.000189418 -0.000128293 0.001360251 15 1 -0.000025388 0.000042447 0.000175152 16 1 -0.000032198 -0.000087335 0.000148226 17 16 0.000849646 0.000000000 0.000203371 18 8 -0.000818830 0.000000000 -0.002062446 19 8 0.002881925 -0.000000002 0.000039981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881925 RMS 0.000647966 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346563 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96603 # 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 -0.706844 0.711814 -0.327183 2 6 0 -0.706842 -0.711817 -0.327182 3 6 0 -1.890550 -1.412163 -0.123361 4 6 0 -3.076867 -0.697387 0.106527 5 6 0 -3.076868 0.697379 0.106526 6 6 0 -1.890554 1.412158 -0.123363 7 1 0 -1.897253 -2.500355 -0.119642 8 1 0 -4.001741 -1.241733 0.294381 9 1 0 -4.001744 1.241723 0.294380 10 1 0 -1.897259 2.500350 -0.119646 11 6 0 0.651119 1.324513 -0.431804 12 1 0 0.887496 1.645701 -1.464664 13 1 0 0.745682 2.248869 0.169021 14 6 0 0.651122 -1.324512 -0.431801 15 1 0 0.745688 -2.248866 0.169026 16 1 0 0.887501 -1.645702 -1.464660 17 16 0 1.701236 0.000002 0.142892 18 8 0 2.958652 0.000003 -0.568242 19 8 0 1.715443 0.000004 1.587971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 H 3.431935 2.158476 1.088219 2.166411 3.415867 8 H 3.880597 3.394630 2.158861 1.089493 2.156579 9 H 3.394630 3.880597 3.416834 2.156579 1.089493 10 H 2.158476 3.431935 3.912520 3.415867 2.166411 11 C 1.493455 2.449825 3.747615 4.275015 3.818506 12 H 2.169776 3.064910 4.343635 4.865683 4.368540 13 H 2.172231 3.334922 4.520881 4.826614 4.125884 14 C 2.449825 1.493455 2.561820 3.818506 4.275015 15 H 3.334921 2.172231 2.781243 4.125884 4.826614 16 H 3.064910 2.169776 3.093734 4.368540 4.865684 17 S 2.554701 2.554701 3.868596 4.828866 4.828866 18 O 3.741743 3.741743 5.070197 6.113031 6.113031 19 O 3.168906 3.168906 4.233918 5.064313 5.064312 6 7 8 9 10 6 C 0.000000 7 H 3.912520 0.000000 8 H 3.416834 2.486848 0.000000 9 H 2.158861 4.313171 2.483456 0.000000 10 H 1.088219 5.000705 4.313171 2.486848 0.000000 11 C 2.561820 4.606654 5.363028 4.709919 2.823874 12 H 3.093735 5.172397 5.944422 5.211727 3.208483 13 H 2.781243 5.442753 5.893899 4.854700 2.670526 14 C 3.747615 2.823874 4.709919 5.363028 4.606654 15 H 4.520880 2.670526 4.854700 5.893898 5.442752 16 H 4.343636 3.208482 5.211727 5.944423 5.172398 17 S 3.868596 4.389742 5.838562 5.838562 4.389742 18 O 5.070197 5.480223 7.122717 7.122717 5.480223 19 O 4.233917 4.713736 5.991784 5.991784 4.713735 11 12 13 14 15 11 C 0.000000 12 H 1.107174 0.000000 13 H 1.106511 1.747240 0.000000 14 C 2.649025 3.153544 3.624773 0.000000 15 H 3.624773 4.225719 4.497735 1.106511 0.000000 16 H 3.153544 3.291403 4.225719 1.107174 1.747240 17 S 1.785315 2.440232 2.443597 1.785315 2.443597 18 O 2.664141 2.793131 3.240090 2.664141 3.240090 19 O 2.639432 3.565444 2.830415 2.639432 2.830415 16 17 18 19 16 H 0.000000 17 S 2.440232 0.000000 18 O 2.793130 1.444577 0.000000 19 O 3.565444 1.445149 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881810 0.7063952 0.6296450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6978474344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958261788522E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 -0.000172312 -0.000000616 0.000835188 2 6 -0.000172311 0.000000618 0.000835189 3 6 -0.000344984 0.000036514 -0.000141888 4 6 -0.000546686 -0.000011790 -0.001251205 5 6 -0.000546687 0.000011787 -0.001251209 6 6 -0.000344986 -0.000036514 -0.000141894 7 1 -0.000028442 0.000003103 -0.000013212 8 1 -0.000048397 0.000004054 -0.000183273 9 1 -0.000048397 -0.000004054 -0.000183274 10 1 -0.000028442 -0.000003104 -0.000013213 11 6 -0.000182461 0.000123987 0.001323930 12 1 -0.000030735 0.000084856 0.000145897 13 1 -0.000024810 -0.000042894 0.000170249 14 6 -0.000182461 -0.000123984 0.001323928 15 1 -0.000024810 0.000042895 0.000170248 16 1 -0.000030735 -0.000084855 0.000145896 17 16 0.000803265 0.000000000 0.000198934 18 8 -0.000827734 0.000000000 -0.001983440 19 8 0.002782127 -0.000000002 0.000013150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782127 RMS 0.000625586 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583599 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21034 # 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 -0.708098 0.711727 -0.320398 2 6 0 -0.708096 -0.711730 -0.320396 3 6 0 -1.893290 -1.412028 -0.124546 4 6 0 -3.081352 -0.697400 0.096334 5 6 0 -3.081354 0.697392 0.096333 6 6 0 -1.893293 1.412023 -0.124548 7 1 0 -1.899970 -2.500229 -0.120947 8 1 0 -4.007668 -1.241770 0.276858 9 1 0 -4.007671 1.241760 0.276857 10 1 0 -1.899976 2.500224 -0.120951 11 6 0 0.649563 1.325482 -0.420949 12 1 0 0.884780 1.654443 -1.451759 13 1 0 0.743312 2.245829 0.186360 14 6 0 0.649566 -1.325481 -0.420946 15 1 0 0.743317 -2.245826 0.186365 16 1 0 0.884784 -1.654444 -1.451756 17 16 0 1.703560 0.000002 0.143452 18 8 0 2.953763 0.000003 -0.580534 19 8 0 1.732475 0.000004 1.588310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 H 3.431764 2.158489 1.088228 2.166350 3.415796 8 H 3.880726 3.394824 2.158867 1.089490 2.156617 9 H 3.394824 3.880726 3.416771 2.156617 1.089490 10 H 2.158489 3.431764 3.912260 3.415796 2.166350 11 C 1.493334 2.450220 3.748054 4.275436 3.818614 12 H 2.169320 3.068552 4.345389 4.863945 4.363800 13 H 2.171833 3.333248 4.519762 4.826878 4.127206 14 C 2.450220 1.493334 2.561534 3.818614 4.275436 15 H 3.333247 2.171833 2.782729 4.127206 4.826878 16 H 3.068552 2.169320 3.088356 4.363800 4.863945 17 S 2.556912 2.556912 3.873368 4.835698 4.835698 18 O 3.739445 3.739444 5.069090 6.112867 6.112867 19 O 3.179011 3.179011 4.251339 5.087760 5.087759 6 7 8 9 10 6 C 0.000000 7 H 3.912260 0.000000 8 H 3.416771 2.486837 0.000000 9 H 2.158867 4.313136 2.483531 0.000000 10 H 1.088228 5.000454 4.313136 2.486837 0.000000 11 C 2.561534 4.607188 5.363535 4.709964 2.823148 12 H 3.088356 5.175635 5.942408 5.205237 3.200197 13 H 2.782729 5.441180 5.894348 4.856766 2.673224 14 C 3.748054 2.823148 4.709964 5.363535 4.607188 15 H 4.519761 2.673224 4.856766 5.894348 5.441180 16 H 4.345390 3.200196 5.205237 5.942408 5.175635 17 S 3.873368 4.393915 5.846188 5.846188 4.393915 18 O 5.069090 5.479152 7.123106 7.123106 5.479152 19 O 4.251338 4.729417 6.017570 6.017569 4.729416 11 12 13 14 15 11 C 0.000000 12 H 1.107300 0.000000 13 H 1.106640 1.747337 0.000000 14 C 2.650963 3.161938 3.623791 0.000000 15 H 3.623791 4.232679 4.491655 1.106640 0.000000 16 H 3.161938 3.308888 4.232679 1.107300 1.747337 17 S 1.785036 2.439729 2.442878 1.785036 2.442878 18 O 2.663025 2.788709 3.243140 2.663025 3.243140 19 O 2.639453 3.563395 2.826241 2.639454 2.826241 16 17 18 19 16 H 0.000000 17 S 2.439729 0.000000 18 O 2.788709 1.444702 0.000000 19 O 3.563395 1.445147 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904246 0.7048875 0.6281798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6130481224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961430704879E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000166366 -0.000000174 0.000802450 2 6 -0.000166365 0.000000176 0.000802451 3 6 -0.000326199 0.000035713 -0.000140189 4 6 -0.000510926 -0.000011746 -0.001207152 5 6 -0.000510927 0.000011743 -0.001207156 6 6 -0.000326200 -0.000035714 -0.000140194 7 1 -0.000026857 0.000003039 -0.000013042 8 1 -0.000044335 0.000004016 -0.000176513 9 1 -0.000044335 -0.000004017 -0.000176514 10 1 -0.000026857 -0.000003039 -0.000013043 11 6 -0.000175577 0.000119646 0.001287579 12 1 -0.000029336 0.000082328 0.000143519 13 1 -0.000024218 -0.000043304 0.000165294 14 6 -0.000175577 -0.000119643 0.001287577 15 1 -0.000024218 0.000043304 0.000165293 16 1 -0.000029336 -0.000082327 0.000143518 17 16 0.000758694 0.000000001 0.000194222 18 8 -0.000834585 -0.000000001 -0.001905710 19 8 0.002683520 -0.000000001 -0.000012391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683520 RMS 0.000603613 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836512 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45465 # 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 -0.709347 0.711641 -0.313645 2 6 0 -0.709345 -0.711643 -0.313644 3 6 0 -1.895969 -1.411894 -0.125758 4 6 0 -3.085699 -0.697413 0.086148 5 6 0 -3.085700 0.697406 0.086147 6 6 0 -1.895972 1.411889 -0.125760 7 1 0 -1.902624 -2.500105 -0.122281 8 1 0 -4.013390 -1.241807 0.259377 9 1 0 -4.013393 1.241797 0.259375 10 1 0 -1.902631 2.500100 -0.122284 11 6 0 0.648008 1.326447 -0.410017 12 1 0 0.882112 1.663264 -1.438675 13 1 0 0.740920 2.242676 0.203847 14 6 0 0.648012 -1.326446 -0.410014 15 1 0 0.740926 -2.242674 0.203852 16 1 0 0.882117 -1.663265 -1.438671 17 16 0 1.705824 0.000002 0.144018 18 8 0 2.948663 0.000003 -0.592777 19 8 0 1.749490 0.000004 1.588507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 H 3.431595 2.158502 1.088237 2.166288 3.415727 8 H 3.880852 3.395017 2.158873 1.089488 2.156655 9 H 3.395017 3.880852 3.416707 2.156655 1.089488 10 H 2.158502 3.431595 3.912002 3.415727 2.166288 11 C 1.493214 2.450614 3.748485 4.275834 3.818698 12 H 2.168875 3.072233 4.347193 4.862243 4.359071 13 H 2.171438 3.331526 4.518596 4.827110 4.128527 14 C 2.450614 1.493214 2.561238 3.818698 4.275834 15 H 3.331526 2.171438 2.784250 4.128527 4.827110 16 H 3.072233 2.168875 3.082967 4.359071 4.862243 17 S 2.559089 2.559089 3.878033 4.842358 4.842358 18 O 3.737028 3.737028 5.067743 6.112352 6.112352 19 O 3.189121 3.189121 4.268669 5.111020 5.111020 6 7 8 9 10 6 C 0.000000 7 H 3.912002 0.000000 8 H 3.416707 2.486827 0.000000 9 H 2.158873 4.313101 2.483603 0.000000 10 H 1.088237 5.000205 4.313101 2.486827 0.000000 11 C 2.561238 4.607713 5.364014 4.709980 2.822412 12 H 3.082967 5.178928 5.940434 5.198748 3.191860 13 H 2.784250 5.439546 5.894758 4.858841 2.676002 14 C 3.748485 2.822412 4.709980 5.364014 4.607713 15 H 4.518595 2.676003 4.858841 5.894757 5.439546 16 H 4.347193 3.191860 5.198748 5.940434 5.178928 17 S 3.878033 4.397994 5.853615 5.853615 4.397994 18 O 5.067743 5.477855 7.123092 7.123092 5.477855 19 O 4.268668 4.745027 6.043134 6.043134 4.745026 11 12 13 14 15 11 C 0.000000 12 H 1.107424 0.000000 13 H 1.106769 1.747435 0.000000 14 C 2.652893 3.170380 3.622718 0.000000 15 H 3.622718 4.239596 4.485349 1.106769 0.000000 16 H 3.170381 3.326529 4.239596 1.107424 1.747435 17 S 1.784764 2.439233 2.442172 1.784764 2.442172 18 O 2.661929 2.784351 3.246278 2.661929 3.246278 19 O 2.639472 3.561265 2.822069 2.639472 2.822069 16 17 18 19 16 H 0.000000 17 S 2.439233 0.000000 18 O 2.784351 1.444824 0.000000 19 O 3.561265 1.445149 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925827 0.7034194 0.6267536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303374073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964489643444E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000160433 0.000000281 0.000770566 2 6 -0.000160432 -0.000000279 0.000770567 3 6 -0.000307995 0.000034922 -0.000138236 4 6 -0.000476705 -0.000011687 -0.001163894 5 6 -0.000476706 0.000011684 -0.001163897 6 6 -0.000307995 -0.000034922 -0.000138240 7 1 -0.000025322 0.000002976 -0.000012844 8 1 -0.000040465 0.000003980 -0.000169899 9 1 -0.000040465 -0.000003981 -0.000169899 10 1 -0.000025322 -0.000002976 -0.000012844 11 6 -0.000168774 0.000115280 0.001251234 12 1 -0.000027996 0.000079755 0.000141096 13 1 -0.000023613 -0.000043675 0.000160294 14 6 -0.000168774 -0.000115277 0.001251232 15 1 -0.000023613 0.000043676 0.000160294 16 1 -0.000027996 -0.000079754 0.000141096 17 16 0.000715888 0.000000000 0.000189294 18 8 -0.000839466 -0.000000001 -0.001829302 19 8 0.002586188 0.000000000 -0.000036618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586188 RMS 0.000582047 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106570 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69896 # 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 -0.710591 0.711554 -0.306925 2 6 0 -0.710589 -0.711557 -0.306924 3 6 0 -1.898588 -1.411763 -0.126995 4 6 0 -3.089906 -0.697428 0.075972 5 6 0 -3.089908 0.697420 0.075971 6 6 0 -1.898591 1.411758 -0.126997 7 1 0 -1.905216 -2.499983 -0.123640 8 1 0 -4.018909 -1.241842 0.241937 9 1 0 -4.018912 1.241832 0.241935 10 1 0 -1.905222 2.499978 -0.123644 11 6 0 0.646457 1.327407 -0.399009 12 1 0 0.879493 1.672159 -1.425410 13 1 0 0.738508 2.239407 0.221476 14 6 0 0.646460 -1.327407 -0.399006 15 1 0 0.738514 -2.239405 0.221481 16 1 0 0.879498 -1.672160 -1.425406 17 16 0 1.708029 0.000002 0.144587 18 8 0 2.943353 0.000003 -0.604968 19 8 0 1.766486 0.000004 1.588558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403820 7 H 3.431427 2.158517 1.088245 2.166227 3.415659 8 H 3.880976 3.395207 2.158876 1.089485 2.156693 9 H 3.395207 3.880976 3.416643 2.156693 1.089485 10 H 2.158517 3.431427 3.911747 3.415659 2.166227 11 C 1.493095 2.451006 3.748906 4.276210 3.818758 12 H 2.168441 3.075951 4.349045 4.860578 4.354355 13 H 2.171044 3.329757 4.517383 4.827311 4.129851 14 C 2.451006 1.493095 2.560932 3.818758 4.276210 15 H 3.329757 2.171044 2.785809 4.129851 4.827311 16 H 3.075951 2.168441 3.077570 4.354355 4.860579 17 S 2.561229 2.561229 3.882592 4.848845 4.848845 18 O 3.734493 3.734493 5.066155 6.111489 6.111489 19 O 3.199230 3.199230 4.285904 5.134089 5.134089 6 7 8 9 10 6 C 0.000000 7 H 3.911747 0.000000 8 H 3.416643 2.486818 0.000000 9 H 2.158876 4.313066 2.483674 0.000000 10 H 1.088245 4.999960 4.313066 2.486818 0.000000 11 C 2.560932 4.608229 5.364466 4.709968 2.821669 12 H 3.077570 5.182276 5.938501 5.192263 3.183476 13 H 2.785809 5.437849 5.895128 4.860928 2.678865 14 C 3.748906 2.821669 4.709968 5.364466 4.608229 15 H 4.517383 2.678865 4.860928 5.895128 5.437849 16 H 4.349045 3.183476 5.192263 5.938501 5.182276 17 S 3.882592 4.401978 5.860843 5.860843 4.401978 18 O 5.066155 5.476333 7.122676 7.122676 5.476333 19 O 4.285903 4.760562 6.068473 6.068472 4.760561 11 12 13 14 15 11 C 0.000000 12 H 1.107546 0.000000 13 H 1.106896 1.747535 0.000000 14 C 2.654814 3.178868 3.621551 0.000000 15 H 3.621551 4.246464 4.478812 1.106896 0.000000 16 H 3.178869 3.344320 4.246464 1.107546 1.747535 17 S 1.784499 2.438744 2.441478 1.784499 2.441479 18 O 2.660856 2.780062 3.249505 2.660856 3.249505 19 O 2.639486 3.559053 2.817903 2.639486 2.817903 16 17 18 19 16 H 0.000000 17 S 2.438744 0.000000 18 O 2.780062 1.444942 0.000000 19 O 3.559053 1.445154 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946572 0.7019908 0.6253664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4497197782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967440551555E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000154523 0.000000741 0.000739507 2 6 -0.000154523 -0.000000739 0.000739508 3 6 -0.000290381 0.000034141 -0.000136059 4 6 -0.000443979 -0.000011621 -0.001121422 5 6 -0.000443979 0.000011618 -0.001121425 6 6 -0.000290382 -0.000034141 -0.000136063 7 1 -0.000023839 0.000002914 -0.000012621 8 1 -0.000036781 0.000003945 -0.000163426 9 1 -0.000036781 -0.000003946 -0.000163427 10 1 -0.000023839 -0.000002914 -0.000012622 11 6 -0.000162059 0.000110901 0.001214928 12 1 -0.000026714 0.000077142 0.000138632 13 1 -0.000022999 -0.000044007 0.000155257 14 6 -0.000162059 -0.000110899 0.001214926 15 1 -0.000022999 0.000044007 0.000155257 16 1 -0.000026714 -0.000077141 0.000138631 17 16 0.000674803 0.000000000 0.000184194 18 8 -0.000842450 -0.000000001 -0.001754257 19 8 0.002490199 0.000000000 -0.000059517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490199 RMS 0.000560889 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394831 at pt 48 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94327 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711829 0.711469 -0.300237 2 6 0 -0.711827 -0.711471 -0.300236 3 6 0 -1.901145 -1.411633 -0.128256 4 6 0 -3.093975 -0.697443 0.065805 5 6 0 -3.093977 0.697435 0.065804 6 6 0 -1.901148 1.411628 -0.128258 7 1 0 -1.907744 -2.499862 -0.125025 8 1 0 -4.024226 -1.241877 0.224539 9 1 0 -4.024229 1.241867 0.224537 10 1 0 -1.907751 2.499857 -0.125029 11 6 0 0.644909 1.328362 -0.387926 12 1 0 0.876923 1.681126 -1.411963 13 1 0 0.736078 2.236021 0.239245 14 6 0 0.644912 -1.328361 -0.387923 15 1 0 0.736083 -2.236018 0.239250 16 1 0 0.876927 -1.681127 -1.411960 17 16 0 1.710176 0.000002 0.145161 18 8 0 2.937833 0.000003 -0.617103 19 8 0 1.783457 0.000004 1.588463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390784 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430776 1.394878 0.000000 6 C 1.390784 2.439592 2.823260 2.430776 1.403770 7 H 3.431261 2.158531 1.088254 2.166165 3.415592 8 H 3.881098 3.395395 2.158879 1.089483 2.156732 9 H 3.395395 3.881098 3.416579 2.156732 1.089483 10 H 2.158531 3.431261 3.911496 3.415592 2.166165 11 C 1.492978 2.451396 3.749318 4.276565 3.818796 12 H 2.168018 3.079705 4.350945 4.858952 4.349654 13 H 2.170653 3.327939 4.516124 4.827483 4.131179 14 C 2.451396 1.492978 2.560618 3.818796 4.276565 15 H 3.327939 2.170653 2.787408 4.131179 4.827483 16 H 3.079706 2.168018 3.072166 4.349654 4.858953 17 S 2.563332 2.563332 3.887043 4.855161 4.855161 18 O 3.731839 3.731839 5.064325 6.110278 6.110278 19 O 3.209334 3.209334 4.303038 5.156963 5.156963 6 7 8 9 10 6 C 0.000000 7 H 3.911496 0.000000 8 H 3.416579 2.486809 0.000000 9 H 2.158879 4.313031 2.483743 0.000000 10 H 1.088254 4.999718 4.313031 2.486809 0.000000 11 C 2.560618 4.608736 5.364892 4.709930 2.820919 12 H 3.072166 5.185676 5.936611 5.185786 3.175047 13 H 2.787408 5.436090 5.895463 4.863032 2.681815 14 C 3.749318 2.820919 4.709930 5.364892 4.608736 15 H 4.516124 2.681815 4.863032 5.895463 5.436089 16 H 4.350945 3.175047 5.185786 5.936611 5.185677 17 S 3.887043 4.405867 5.867873 5.867873 4.405867 18 O 5.064325 5.474585 7.121860 7.121860 5.474585 19 O 4.303037 4.776017 6.093583 6.093582 4.776017 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.107023 1.747637 0.000000 14 C 2.656723 3.187397 3.620285 0.000000 15 H 3.620285 4.253276 4.472039 1.107023 0.000000 16 H 3.187397 3.362253 4.253276 1.107667 1.747637 17 S 1.784240 2.438262 2.440798 1.784240 2.440798 18 O 2.659805 2.775847 3.252819 2.659804 3.252819 19 O 2.639496 3.556759 2.813746 2.639496 2.813746 16 17 18 19 16 H 0.000000 17 S 2.438262 0.000000 18 O 2.775847 1.445057 0.000000 19 O 3.556759 1.445161 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966499 0.7006015 0.6240178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3711990331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970285373396E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000148652 0.000001206 0.000709253 2 6 -0.000148652 -0.000001205 0.000709252 3 6 -0.000273352 0.000033370 -0.000133686 4 6 -0.000412710 -0.000011544 -0.001079732 5 6 -0.000412711 0.000011542 -0.001079734 6 6 -0.000273353 -0.000033371 -0.000133691 7 1 -0.000022407 0.000002852 -0.000012378 8 1 -0.000033277 0.000003912 -0.000157092 9 1 -0.000033277 -0.000003912 -0.000157093 10 1 -0.000022407 -0.000002852 -0.000012379 11 6 -0.000155439 0.000106518 0.001178691 12 1 -0.000025487 0.000074494 0.000136127 13 1 -0.000022377 -0.000044297 0.000150188 14 6 -0.000155438 -0.000106515 0.001178689 15 1 -0.000022377 0.000044297 0.000150188 16 1 -0.000025487 -0.000074494 0.000136127 17 16 0.000635399 0.000000000 0.000178960 18 8 -0.000843609 -0.000000001 -0.001680607 19 8 0.002395611 0.000000000 -0.000081084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395611 RMS 0.000540139 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702635 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18757 # 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 -0.713060 0.711383 -0.293580 2 6 0 -0.713059 -0.711386 -0.293579 3 6 0 -1.903639 -1.411504 -0.129541 4 6 0 -3.097905 -0.697458 0.055648 5 6 0 -3.097907 0.697451 0.055647 6 6 0 -1.903643 1.411499 -0.129543 7 1 0 -1.910208 -2.499742 -0.126434 8 1 0 -4.029343 -1.241910 0.207182 9 1 0 -4.029347 1.241900 0.207180 10 1 0 -1.910214 2.499737 -0.126438 11 6 0 0.643364 1.329309 -0.376769 12 1 0 0.874399 1.690160 -1.398337 13 1 0 0.733629 2.232514 0.257148 14 6 0 0.643368 -1.329308 -0.376766 15 1 0 0.733634 -2.232511 0.257152 16 1 0 0.874404 -1.690161 -1.398333 17 16 0 1.712263 0.000002 0.145738 18 8 0 2.932103 0.000003 -0.629181 19 8 0 1.800402 0.000004 1.588220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390884 2.439475 2.823004 2.430692 1.403719 7 H 3.431098 2.158547 1.088262 2.166104 3.415527 8 H 3.881218 3.395580 2.158880 1.089480 2.156770 9 H 3.395580 3.881218 3.416514 2.156770 1.089480 10 H 2.158547 3.431098 3.911249 3.415527 2.166104 11 C 1.492863 2.451783 3.749721 4.276900 3.818814 12 H 2.167607 3.083494 4.352892 4.857365 4.344969 13 H 2.170265 3.326071 4.514818 4.827628 4.132516 14 C 2.451783 1.492863 2.560297 3.818814 4.276900 15 H 3.326071 2.170265 2.789049 4.132516 4.827628 16 H 3.083494 2.167607 3.066758 4.344969 4.857365 17 S 2.565396 2.565396 3.891385 4.861305 4.861305 18 O 3.729063 3.729063 5.062253 6.108719 6.108719 19 O 3.219430 3.219430 4.320067 5.179638 5.179638 6 7 8 9 10 6 C 0.000000 7 H 3.911249 0.000000 8 H 3.416514 2.486800 0.000000 9 H 2.158880 4.312996 2.483811 0.000000 10 H 1.088262 4.999480 4.312996 2.486800 0.000000 11 C 2.560297 4.609234 5.365293 4.709869 2.820165 12 H 3.066758 5.189129 5.934764 5.179319 3.166578 13 H 2.789049 5.434267 5.895763 4.865156 2.684856 14 C 3.749721 2.820165 4.709869 5.365293 4.609234 15 H 4.514818 2.684856 4.865156 5.895763 5.434267 16 H 4.352892 3.166577 5.179319 5.934764 5.189129 17 S 3.891385 4.409659 5.874705 5.874705 4.409659 18 O 5.062253 5.472610 7.120646 7.120646 5.472610 19 O 4.320067 4.791388 6.118460 6.118460 4.791387 11 12 13 14 15 11 C 0.000000 12 H 1.107786 0.000000 13 H 1.107148 1.747739 0.000000 14 C 2.658618 3.195962 3.618919 0.000000 15 H 3.618919 4.260025 4.465025 1.107148 0.000000 16 H 3.195962 3.380321 4.260025 1.107786 1.747739 17 S 1.783988 2.437789 2.440132 1.783988 2.440132 18 O 2.658777 2.771710 3.256221 2.658777 3.256221 19 O 2.639502 3.554382 2.809601 2.639502 2.809601 16 17 18 19 16 H 0.000000 17 S 2.437789 0.000000 18 O 2.771710 1.445168 0.000000 19 O 3.554382 1.445172 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985627 0.6992514 0.6227076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2947789247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973026047834E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000142840 0.000001696 0.000679781 2 6 -0.000142840 -0.000001694 0.000679782 3 6 -0.000256882 0.000032607 -0.000131144 4 6 -0.000382875 -0.000011432 -0.001038817 5 6 -0.000382876 0.000011430 -0.001038820 6 6 -0.000256883 -0.000032608 -0.000131147 7 1 -0.000021024 0.000002792 -0.000012117 8 1 -0.000029953 0.000003877 -0.000150895 9 1 -0.000029953 -0.000003878 -0.000150895 10 1 -0.000021024 -0.000002792 -0.000012117 11 6 -0.000148922 0.000102143 0.001142554 12 1 -0.000024315 0.000071815 0.000133586 13 1 -0.000021749 -0.000044545 0.000145092 14 6 -0.000148922 -0.000102141 0.001142553 15 1 -0.000021748 0.000044545 0.000145091 16 1 -0.000024315 -0.000071815 0.000133586 17 16 0.000597672 0.000000000 0.000173612 18 8 -0.000843025 -0.000000001 -0.001608373 19 8 0.002302473 0.000000000 -0.000101312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302473 RMS 0.000519795 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007031127 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43188 # 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 -0.714284 0.711299 -0.286955 2 6 0 -0.714282 -0.711302 -0.286953 3 6 0 -1.906070 -1.411378 -0.130848 4 6 0 -3.101698 -0.697474 0.045500 5 6 0 -3.101700 0.697467 0.045499 6 6 0 -1.906074 1.411373 -0.130851 7 1 0 -1.912606 -2.499625 -0.127865 8 1 0 -4.034261 -1.241943 0.189866 9 1 0 -4.034265 1.241933 0.189864 10 1 0 -1.912612 2.499620 -0.127869 11 6 0 0.641824 1.330249 -0.365541 12 1 0 0.871923 1.699258 -1.384529 13 1 0 0.731163 2.228885 0.275181 14 6 0 0.641827 -1.330248 -0.365538 15 1 0 0.731169 -2.228882 0.275185 16 1 0 0.871927 -1.699259 -1.384525 17 16 0 1.714291 0.000002 0.146318 18 8 0 2.926166 0.000003 -0.641199 19 8 0 1.817316 0.000004 1.587827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 H 3.430936 2.158562 1.088271 2.166043 3.415464 8 H 3.881336 3.395762 2.158880 1.089478 2.156809 9 H 3.395762 3.881336 3.416450 2.156809 1.089478 10 H 2.158562 3.430936 3.911005 3.415464 2.166043 11 C 1.492750 2.452168 3.750115 4.277215 3.818813 12 H 2.167206 3.087315 4.354884 4.855818 4.340304 13 H 2.169880 3.324154 4.513466 4.827748 4.133864 14 C 2.452168 1.492750 2.559970 3.818813 4.277215 15 H 3.324154 2.169879 2.790736 4.133864 4.827748 16 H 3.087315 2.167206 3.061348 4.340304 4.855818 17 S 2.567419 2.567419 3.895617 4.867277 4.867277 18 O 3.726164 3.726164 5.059937 6.106813 6.106813 19 O 3.229512 3.229512 4.336987 5.202110 5.202110 6 7 8 9 10 6 C 0.000000 7 H 3.911005 0.000000 8 H 3.416450 2.486793 0.000000 9 H 2.158880 4.312963 2.483876 0.000000 10 H 1.088271 4.999245 4.312963 2.486793 0.000000 11 C 2.559970 4.609722 5.365671 4.709785 2.819408 12 H 3.061348 5.192631 5.932961 5.172865 3.158070 13 H 2.790736 5.432381 5.896032 4.867304 2.687991 14 C 3.750115 2.819408 4.709785 5.365671 4.609722 15 H 4.513466 2.687991 4.867304 5.896032 5.432381 16 H 4.354885 3.158070 5.172865 5.932961 5.192632 17 S 3.895617 4.413354 5.881342 5.881341 4.413354 18 O 5.059937 5.470408 7.119034 7.119034 5.470408 19 O 4.336987 4.806669 6.143101 6.143101 4.806668 11 12 13 14 15 11 C 0.000000 12 H 1.107904 0.000000 13 H 1.107272 1.747843 0.000000 14 C 2.660496 3.204558 3.617447 0.000000 15 H 3.617447 4.266702 4.457767 1.107272 0.000000 16 H 3.204558 3.398516 4.266702 1.107904 1.747843 17 S 1.783743 2.437323 2.439480 1.783743 2.439480 18 O 2.657773 2.767656 3.259709 2.657773 3.259708 19 O 2.639504 3.551920 2.805473 2.639504 2.805473 16 17 18 19 16 H 0.000000 17 S 2.437323 0.000000 18 O 2.767656 1.445276 0.000000 19 O 3.551920 1.445186 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003971 0.6979405 0.6214357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204617701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975664506108E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000137073 0.000002166 0.000651082 2 6 -0.000137073 -0.000002164 0.000651082 3 6 -0.000241028 0.000031861 -0.000128439 4 6 -0.000354406 -0.000011340 -0.000998679 5 6 -0.000354407 0.000011338 -0.000998682 6 6 -0.000241028 -0.000031862 -0.000128442 7 1 -0.000019695 0.000002733 -0.000011842 8 1 -0.000026793 0.000003845 -0.000144833 9 1 -0.000026793 -0.000003845 -0.000144833 10 1 -0.000019695 -0.000002733 -0.000011842 11 6 -0.000142506 0.000097781 0.001106536 12 1 -0.000023192 0.000069108 0.000131008 13 1 -0.000021115 -0.000044748 0.000139977 14 6 -0.000142505 -0.000097778 0.001106534 15 1 -0.000021115 0.000044748 0.000139977 16 1 -0.000023192 -0.000069108 0.000131008 17 16 0.000561511 0.000000001 0.000168194 18 8 -0.000840728 -0.000000002 -0.001537593 19 8 0.002210833 0.000000000 -0.000120212 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210833 RMS 0.000499855 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382627 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67619 # 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 -0.715498 0.711216 -0.280359 2 6 0 -0.715496 -0.711218 -0.280358 3 6 0 -1.908437 -1.411254 -0.132178 4 6 0 -3.105353 -0.697491 0.035363 5 6 0 -3.105355 0.697483 0.035362 6 6 0 -1.908441 1.411249 -0.132181 7 1 0 -1.914938 -2.499510 -0.129318 8 1 0 -4.038982 -1.241975 0.172592 9 1 0 -4.038985 1.241965 0.172590 10 1 0 -1.914944 2.499505 -0.129322 11 6 0 0.640288 1.331179 -0.354242 12 1 0 0.869492 1.708415 -1.370541 13 1 0 0.728681 2.225131 0.293339 14 6 0 0.640291 -1.331178 -0.354239 15 1 0 0.728686 -2.225128 0.293344 16 1 0 0.869497 -1.708416 -1.370537 17 16 0 1.716260 0.000002 0.146900 18 8 0 2.920020 0.000003 -0.653153 19 8 0 1.834197 0.000004 1.587283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410660 1.403615 0.000000 5 C 2.410660 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 H 3.430777 2.158578 1.088279 2.165983 3.415402 8 H 3.881451 3.395942 2.158879 1.089476 2.156847 9 H 3.395942 3.881451 3.416385 2.156847 1.089476 10 H 2.158578 3.430777 3.910765 3.415402 2.165983 11 C 1.492638 2.452549 3.750500 4.277513 3.818796 12 H 2.166817 3.091167 4.356922 4.854312 4.335661 13 H 2.169498 3.322186 4.512067 4.827844 4.135225 14 C 2.452549 1.492638 2.559637 3.818796 4.277513 15 H 3.322186 2.169498 2.792469 4.135225 4.827844 16 H 3.091167 2.166817 3.055938 4.335661 4.854312 17 S 2.569401 2.569401 3.899739 4.873078 4.873078 18 O 3.723142 3.723142 5.057377 6.104561 6.104561 19 O 3.239576 3.239577 4.353793 5.224376 5.224376 6 7 8 9 10 6 C 0.000000 7 H 3.910765 0.000000 8 H 3.416385 2.486786 0.000000 9 H 2.158879 4.312929 2.483940 0.000000 10 H 1.088279 4.999014 4.312929 2.486786 0.000000 11 C 2.559637 4.610200 5.366026 4.709682 2.818650 12 H 3.055938 5.196183 5.931203 5.166428 3.149529 13 H 2.792469 5.430431 5.896271 4.869479 2.691222 14 C 3.750500 2.818650 4.709682 5.366026 4.610200 15 H 4.512067 2.691222 4.869479 5.896270 5.430431 16 H 4.356922 3.149528 5.166428 5.931204 5.196183 17 S 3.899739 4.416951 5.887782 5.887782 4.416951 18 O 5.057377 5.467978 7.117026 7.117026 5.467978 19 O 4.353792 4.821857 6.167503 6.167502 4.821856 11 12 13 14 15 11 C 0.000000 12 H 1.108019 0.000000 13 H 1.107395 1.747947 0.000000 14 C 2.662356 3.213180 3.615868 0.000000 15 H 3.615868 4.273301 4.450259 1.107395 0.000000 16 H 3.213180 3.416831 4.273301 1.108019 1.747947 17 S 1.783505 2.436866 2.438842 1.783505 2.438842 18 O 2.656794 2.763689 3.263281 2.656794 3.263281 19 O 2.639501 3.549373 2.801365 2.639501 2.801365 16 17 18 19 16 H 0.000000 17 S 2.436866 0.000000 18 O 2.763689 1.445380 0.000000 19 O 3.549373 1.445203 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021550 0.6966685 0.6202019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1482505014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978202669118E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000131376 0.000002635 0.000623138 2 6 -0.000131376 -0.000002633 0.000623139 3 6 -0.000225754 0.000031129 -0.000125592 4 6 -0.000327285 -0.000011244 -0.000959315 5 6 -0.000327286 0.000011241 -0.000959317 6 6 -0.000225754 -0.000031130 -0.000125594 7 1 -0.000018417 0.000002674 -0.000011554 8 1 -0.000023796 0.000003813 -0.000138905 9 1 -0.000023796 -0.000003813 -0.000138906 10 1 -0.000018417 -0.000002674 -0.000011555 11 6 -0.000136201 0.000093444 0.001070665 12 1 -0.000022118 0.000066378 0.000128395 13 1 -0.000020476 -0.000044907 0.000134846 14 6 -0.000136200 -0.000093442 0.001070664 15 1 -0.000020477 0.000044907 0.000134845 16 1 -0.000022118 -0.000066377 0.000128395 17 16 0.000526917 0.000000000 0.000162722 18 8 -0.000836796 -0.000000001 -0.001468283 19 8 0.002120726 0.000000001 -0.000137790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120726 RMS 0.000480318 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007758437 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92050 # 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 -0.716703 0.711133 -0.273794 2 6 0 -0.716701 -0.711136 -0.273793 3 6 0 -1.910739 -1.411133 -0.133530 4 6 0 -3.108870 -0.697507 0.025237 5 6 0 -3.108872 0.697500 0.025236 6 6 0 -1.910743 1.411127 -0.133532 7 1 0 -1.917203 -2.499396 -0.130792 8 1 0 -4.043505 -1.242006 0.155360 9 1 0 -4.043508 1.241996 0.155358 10 1 0 -1.917209 2.499391 -0.130797 11 6 0 0.638757 1.332098 -0.342874 12 1 0 0.867107 1.717627 -1.356372 13 1 0 0.726183 2.221250 0.311618 14 6 0 0.638760 -1.332097 -0.342871 15 1 0 0.726189 -2.221247 0.311623 16 1 0 0.867112 -1.717628 -1.356369 17 16 0 1.718170 0.000002 0.147484 18 8 0 2.913666 0.000003 -0.665043 19 8 0 1.851040 0.000004 1.586587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 H 3.430620 2.158594 1.088287 2.165922 3.415342 8 H 3.881564 3.396118 2.158877 1.089474 2.156885 9 H 3.396118 3.881564 3.416321 2.156885 1.089474 10 H 2.158594 3.430620 3.910530 3.415342 2.165922 11 C 1.492528 2.452926 3.750876 4.277793 3.818762 12 H 2.166439 3.095047 4.359004 4.852846 4.331041 13 H 2.169120 3.320167 4.510623 4.827919 4.136603 14 C 2.452926 1.492528 2.559301 3.818762 4.277793 15 H 3.320167 2.169120 2.794251 4.136603 4.827918 16 H 3.095047 2.166439 3.050530 4.331041 4.852846 17 S 2.571340 2.571340 3.903749 4.878707 4.878707 18 O 3.719995 3.719995 5.054572 6.101963 6.101963 19 O 3.249620 3.249620 4.370480 5.246432 5.246432 6 7 8 9 10 6 C 0.000000 7 H 3.910530 0.000000 8 H 3.416321 2.486780 0.000000 9 H 2.158877 4.312896 2.484002 0.000000 10 H 1.088287 4.998788 4.312896 2.486780 0.000000 11 C 2.559301 4.610668 5.366361 4.709560 2.817892 12 H 3.050530 5.199781 5.929492 5.160009 3.140957 13 H 2.794251 5.428418 5.896481 4.871685 2.694554 14 C 3.750876 2.817892 4.709560 5.366361 4.610668 15 H 4.510623 2.694554 4.871685 5.896481 5.428418 16 H 4.359004 3.140956 5.160009 5.929492 5.199781 17 S 3.903749 4.420449 5.894026 5.894026 4.420449 18 O 5.054572 5.465320 7.114625 7.114625 5.465320 19 O 4.370479 4.836947 6.191661 6.191661 4.836946 11 12 13 14 15 11 C 0.000000 12 H 1.108132 0.000000 13 H 1.107517 1.748052 0.000000 14 C 2.664196 3.221824 3.614177 0.000000 15 H 3.614177 4.279813 4.442497 1.107517 0.000000 16 H 3.221824 3.435256 4.279813 1.108132 1.748052 17 S 1.783273 2.436417 2.438220 1.783273 2.438220 18 O 2.655840 2.759814 3.266938 2.655840 3.266938 19 O 2.639493 3.546739 2.797281 2.639493 2.797281 16 17 18 19 16 H 0.000000 17 S 2.436417 0.000000 18 O 2.759814 1.445480 0.000000 19 O 3.546739 1.445223 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038380 0.6954353 0.6190060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0781473445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980642444705E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 -0.000125757 0.000003108 0.000595938 2 6 -0.000125757 -0.000003107 0.000595938 3 6 -0.000211054 0.000030411 -0.000122616 4 6 -0.000301477 -0.000011136 -0.000920721 5 6 -0.000301477 0.000011134 -0.000920723 6 6 -0.000211055 -0.000030412 -0.000122618 7 1 -0.000017189 0.000002617 -0.000011255 8 1 -0.000020959 0.000003781 -0.000133109 9 1 -0.000020959 -0.000003782 -0.000133110 10 1 -0.000017189 -0.000002617 -0.000011255 11 6 -0.000130007 0.000089139 0.001034961 12 1 -0.000021093 0.000063627 0.000125748 13 1 -0.000019835 -0.000045019 0.000129705 14 6 -0.000130007 -0.000089137 0.001034960 15 1 -0.000019835 0.000045019 0.000129705 16 1 -0.000021093 -0.000063627 0.000125748 17 16 0.000493851 0.000000001 0.000157209 18 8 -0.000831292 -0.000000002 -0.001400452 19 8 0.002032183 0.000000000 -0.000154054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032183 RMS 0.000461179 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008160527 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16481 # 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 -0.717898 0.711052 -0.267259 2 6 0 -0.717896 -0.711054 -0.267258 3 6 0 -1.912976 -1.411013 -0.134902 4 6 0 -3.112251 -0.697524 0.015122 5 6 0 -3.112253 0.697517 0.015121 6 6 0 -1.912979 1.411008 -0.134904 7 1 0 -1.919401 -2.499285 -0.132287 8 1 0 -4.047833 -1.242036 0.138170 9 1 0 -4.047836 1.242026 0.138168 10 1 0 -1.919407 2.499280 -0.132291 11 6 0 0.637231 1.333006 -0.331438 12 1 0 0.864767 1.726891 -1.342023 13 1 0 0.723672 2.217241 0.330013 14 6 0 0.637234 -1.333006 -0.331435 15 1 0 0.723677 -2.217238 0.330018 16 1 0 0.864771 -1.726892 -1.342020 17 16 0 1.720021 0.000002 0.148070 18 8 0 2.907106 0.000003 -0.676865 19 8 0 1.867844 0.000004 1.585736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 H 3.430466 2.158611 1.088294 2.165863 3.415284 8 H 3.881674 3.396291 2.158874 1.089472 2.156923 9 H 3.396291 3.881674 3.416257 2.156923 1.089472 10 H 2.158611 3.430466 3.910299 3.415284 2.165863 11 C 1.492421 2.453298 3.751243 4.278057 3.818714 12 H 2.166074 3.098955 4.361128 4.851423 4.326446 13 H 2.168746 3.318096 4.509133 4.827972 4.137999 14 C 2.453298 1.492421 2.558961 3.818714 4.278057 15 H 3.318096 2.168746 2.796084 4.137999 4.827972 16 H 3.098955 2.166074 3.045126 4.326446 4.851423 17 S 2.573235 2.573235 3.907647 4.884165 4.884165 18 O 3.716722 3.716722 5.051523 6.099021 6.099021 19 O 3.259638 3.259638 4.387044 5.268274 5.268274 6 7 8 9 10 6 C 0.000000 7 H 3.910299 0.000000 8 H 3.416257 2.486775 0.000000 9 H 2.158874 4.312864 2.484062 0.000000 10 H 1.088294 4.998566 4.312864 2.486775 0.000000 11 C 2.558961 4.611126 5.366675 4.709423 2.817135 12 H 3.045126 5.203424 5.927828 5.153614 3.132357 13 H 2.796084 5.426340 5.896665 4.873924 2.697988 14 C 3.751243 2.817135 4.709423 5.366675 4.611126 15 H 4.509133 2.697988 4.873924 5.896665 5.426340 16 H 4.361129 3.132357 5.153614 5.927828 5.203424 17 S 3.907647 4.423848 5.900076 5.900076 4.423848 18 O 5.051523 5.462433 7.111830 7.111830 5.462434 19 O 4.387044 4.851935 6.215573 6.215572 4.851934 11 12 13 14 15 11 C 0.000000 12 H 1.108242 0.000000 13 H 1.107637 1.748158 0.000000 14 C 2.666012 3.230484 3.612372 0.000000 15 H 3.612372 4.286232 4.434479 1.107637 0.000000 16 H 3.230484 3.453783 4.286232 1.108242 1.748158 17 S 1.783049 2.435977 2.437614 1.783049 2.437614 18 O 2.654911 2.756035 3.270678 2.654911 3.270678 19 O 2.639481 3.544020 2.793225 2.639481 2.793225 16 17 18 19 16 H 0.000000 17 S 2.435977 0.000000 18 O 2.756035 1.445576 0.000000 19 O 3.544020 1.445245 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054479 0.6942409 0.6178478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0101542497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982985724965E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000120221 0.000003575 0.000569467 2 6 -0.000120221 -0.000003573 0.000569468 3 6 -0.000196931 0.000029709 -0.000119523 4 6 -0.000276944 -0.000011027 -0.000882896 5 6 -0.000276944 0.000011025 -0.000882897 6 6 -0.000196931 -0.000029709 -0.000119524 7 1 -0.000016011 0.000002561 -0.000010945 8 1 -0.000018275 0.000003750 -0.000127444 9 1 -0.000018275 -0.000003750 -0.000127444 10 1 -0.000016011 -0.000002561 -0.000010946 11 6 -0.000123929 0.000084876 0.000999444 12 1 -0.000020115 0.000060861 0.000123069 13 1 -0.000019191 -0.000045083 0.000124559 14 6 -0.000123929 -0.000084874 0.000999443 15 1 -0.000019191 0.000045083 0.000124559 16 1 -0.000020115 -0.000060861 0.000123069 17 16 0.000462277 0.000000000 0.000151672 18 8 -0.000824273 -0.000000001 -0.001334113 19 8 0.001945230 0.000000001 -0.000169018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945230 RMS 0.000442436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008588195 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40912 # 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 -0.719081 0.710972 -0.260753 2 6 0 -0.719079 -0.710974 -0.260752 3 6 0 -1.915145 -1.410896 -0.136294 4 6 0 -3.115494 -0.697542 0.005019 5 6 0 -3.115496 0.697534 0.005018 6 6 0 -1.915149 1.410891 -0.136296 7 1 0 -1.921530 -2.499177 -0.133800 8 1 0 -4.051967 -1.242065 0.121023 9 1 0 -4.051970 1.242055 0.121021 10 1 0 -1.921537 2.499171 -0.133804 11 6 0 0.635711 1.333902 -0.319935 12 1 0 0.862471 1.736202 -1.327495 13 1 0 0.721147 2.213101 0.348519 14 6 0 0.635714 -1.333901 -0.319933 15 1 0 0.721152 -2.213098 0.348524 16 1 0 0.862476 -1.736203 -1.327491 17 16 0 1.721813 0.000002 0.148658 18 8 0 2.900341 0.000003 -0.688618 19 8 0 1.884603 0.000004 1.584731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 H 3.430314 2.158627 1.088302 2.165804 3.415228 8 H 3.881782 3.396461 2.158871 1.089469 2.156960 9 H 3.396461 3.881782 3.416194 2.156960 1.089469 10 H 2.158627 3.430314 3.910074 3.415228 2.165804 11 C 1.492315 2.453666 3.751601 4.278305 3.818653 12 H 2.165720 3.102888 4.363295 4.850042 4.321880 13 H 2.168377 3.315973 4.507597 4.828006 4.139416 14 C 2.453666 1.492315 2.558620 3.818653 4.278305 15 H 3.315973 2.168377 2.797971 4.139416 4.828006 16 H 3.102888 2.165720 3.039729 4.321880 4.850042 17 S 2.575084 2.575084 3.911431 4.889452 4.889452 18 O 3.713322 3.713322 5.048228 6.095734 6.095734 19 O 3.269627 3.269627 4.403482 5.289899 5.289899 6 7 8 9 10 6 C 0.000000 7 H 3.910074 0.000000 8 H 3.416194 2.486770 0.000000 9 H 2.158871 4.312832 2.484120 0.000000 10 H 1.088302 4.998348 4.312832 2.486770 0.000000 11 C 2.558620 4.611574 5.366970 4.709271 2.816383 12 H 3.039729 5.207111 5.926211 5.147243 3.123735 13 H 2.797971 5.424199 5.896824 4.876200 2.701527 14 C 3.751601 2.816383 4.709271 5.366970 4.611574 15 H 4.507597 2.701527 4.876200 5.896824 5.424198 16 H 4.363295 3.123734 5.147243 5.926211 5.207111 17 S 3.911431 4.427147 5.905931 5.905931 4.427146 18 O 5.048228 5.459319 7.108645 7.108645 5.459319 19 O 4.403482 4.866817 6.239234 6.239234 4.866816 11 12 13 14 15 11 C 0.000000 12 H 1.108351 0.000000 13 H 1.107755 1.748264 0.000000 14 C 2.667803 3.239156 3.610450 0.000000 15 H 3.610450 4.292550 4.426199 1.107755 0.000000 16 H 3.239156 3.472405 4.292550 1.108351 1.748264 17 S 1.782831 2.435546 2.437023 1.782831 2.437023 18 O 2.654009 2.752356 3.274499 2.654009 3.274499 19 O 2.639464 3.541214 2.789202 2.639464 2.789202 16 17 18 19 16 H 0.000000 17 S 2.435546 0.000000 18 O 2.752356 1.445669 0.000000 19 O 3.541214 1.445270 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069865 0.6930852 0.6167271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9442753583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985234383567E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000114778 0.000004029 0.000543722 2 6 -0.000114778 -0.000004028 0.000543721 3 6 -0.000183371 0.000029022 -0.000116325 4 6 -0.000253653 -0.000010909 -0.000845839 5 6 -0.000253653 0.000010907 -0.000845840 6 6 -0.000183371 -0.000029022 -0.000116327 7 1 -0.000014886 0.000002504 -0.000010626 8 1 -0.000015741 0.000003720 -0.000121907 9 1 -0.000015741 -0.000003720 -0.000121907 10 1 -0.000014886 -0.000002504 -0.000010627 11 6 -0.000117993 0.000080707 0.000964131 12 1 -0.000019180 0.000058071 0.000120332 13 1 -0.000018543 -0.000045097 0.000119425 14 6 -0.000117993 -0.000080705 0.000964129 15 1 -0.000018543 0.000045097 0.000119425 16 1 -0.000019180 -0.000058071 0.000120332 17 16 0.000432161 0.000000001 0.000146111 18 8 -0.000815777 -0.000000002 -0.001269292 19 8 0.001859903 0.000000000 -0.000182637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859903 RMS 0.000424086 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009040772 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65343 # 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 -0.720253 0.710893 -0.254276 2 6 0 -0.720251 -0.710896 -0.254275 3 6 0 -1.917248 -1.410782 -0.137706 4 6 0 -3.118601 -0.697559 -0.005072 5 6 0 -3.118603 0.697551 -0.005073 6 6 0 -1.917251 1.410777 -0.137708 7 1 0 -1.923591 -2.499070 -0.135331 8 1 0 -4.055907 -1.242093 0.103917 9 1 0 -4.055911 1.242083 0.103915 10 1 0 -1.923598 2.499065 -0.135336 11 6 0 0.634196 1.334783 -0.308368 12 1 0 0.860219 1.745555 -1.312787 13 1 0 0.718609 2.208829 0.367131 14 6 0 0.634200 -1.334782 -0.308366 15 1 0 0.718615 -2.208826 0.367136 16 1 0 0.860223 -1.745556 -1.312783 17 16 0 1.723546 0.000002 0.149246 18 8 0 2.893370 0.000003 -0.700297 19 8 0 1.901316 0.000004 1.583570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 H 3.430166 2.158644 1.088309 2.165746 3.415173 8 H 3.881888 3.396627 2.158866 1.089467 2.156997 9 H 3.396627 3.881888 3.416131 2.156997 1.089467 10 H 2.158644 3.430166 3.909853 3.415173 2.165746 11 C 1.492212 2.454029 3.751949 4.278539 3.818580 12 H 2.165378 3.106844 4.365501 4.848704 4.317343 13 H 2.168013 3.313798 4.506016 4.828023 4.140856 14 C 2.454029 1.492212 2.558278 3.818580 4.278539 15 H 3.313797 2.168013 2.799913 4.140856 4.828023 16 H 3.106845 2.165378 3.034341 4.317343 4.848704 17 S 2.576887 2.576887 3.915103 4.894567 4.894567 18 O 3.709794 3.709794 5.044687 6.092104 6.092104 19 O 3.279583 3.279583 4.419789 5.311304 5.311304 6 7 8 9 10 6 C 0.000000 7 H 3.909853 0.000000 8 H 3.416131 2.486766 0.000000 9 H 2.158866 4.312801 2.484176 0.000000 10 H 1.088309 4.998135 4.312801 2.486766 0.000000 11 C 2.558278 4.612012 5.367247 4.709105 2.815635 12 H 3.034341 5.210839 5.924643 5.140900 3.115093 13 H 2.799913 5.421993 5.896961 4.878516 2.705174 14 C 3.751949 2.815635 4.709105 5.367247 4.612012 15 H 4.506016 2.705174 4.878516 5.896961 5.421992 16 H 4.365501 3.115092 5.140900 5.924643 5.210839 17 S 3.915102 4.430345 5.911593 5.911593 4.430345 18 O 5.044687 5.455976 7.105070 7.105070 5.455976 19 O 4.419789 4.881589 6.262643 6.262642 4.881589 11 12 13 14 15 11 C 0.000000 12 H 1.108457 0.000000 13 H 1.107872 1.748371 0.000000 14 C 2.669566 3.247834 3.608407 0.000000 15 H 3.608407 4.298758 4.417655 1.107872 0.000000 16 H 3.247834 3.491111 4.298758 1.108457 1.748371 17 S 1.782620 2.435124 2.436449 1.782620 2.436449 18 O 2.653133 2.748782 3.278399 2.653133 3.278399 19 O 2.639443 3.538321 2.785215 2.639443 2.785215 16 17 18 19 16 H 0.000000 17 S 2.435124 0.000000 18 O 2.748782 1.445757 0.000000 19 O 3.538321 1.445298 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084552 0.6919679 0.6156438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805070455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987390271835E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000109441 0.000004500 0.000518673 2 6 -0.000109441 -0.000004499 0.000518674 3 6 -0.000170374 0.000028353 -0.000113026 4 6 -0.000231570 -0.000010787 -0.000809537 5 6 -0.000231571 0.000010785 -0.000809538 6 6 -0.000170374 -0.000028354 -0.000113028 7 1 -0.000013807 0.000002451 -0.000010301 8 1 -0.000013350 0.000003689 -0.000116499 9 1 -0.000013350 -0.000003690 -0.000116499 10 1 -0.000013807 -0.000002451 -0.000010301 11 6 -0.000112144 0.000076547 0.000929038 12 1 -0.000018289 0.000055285 0.000117588 13 1 -0.000017896 -0.000045060 0.000114284 14 6 -0.000112144 -0.000076545 0.000929038 15 1 -0.000017896 0.000045060 0.000114283 16 1 -0.000018289 -0.000055284 0.000117588 17 16 0.000403458 0.000000000 0.000140575 18 8 -0.000805901 -0.000000001 -0.001205958 19 8 0.001776188 0.000000001 -0.000195054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776188 RMS 0.000406119 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009534340 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89773 # 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 -0.721411 0.710816 -0.247828 2 6 0 -0.721410 -0.710818 -0.247827 3 6 0 -1.919282 -1.410670 -0.139136 4 6 0 -3.121571 -0.697576 -0.015151 5 6 0 -3.121573 0.697568 -0.015152 6 6 0 -1.919285 1.410665 -0.139139 7 1 0 -1.925583 -2.498966 -0.136880 8 1 0 -4.059656 -1.242120 0.086854 9 1 0 -4.059659 1.242110 0.086852 10 1 0 -1.925589 2.498961 -0.136885 11 6 0 0.632688 1.335650 -0.296738 12 1 0 0.858009 1.754946 -1.297901 13 1 0 0.716061 2.204423 0.385843 14 6 0 0.632692 -1.335649 -0.296736 15 1 0 0.716066 -2.204420 0.385847 16 1 0 0.858014 -1.754946 -1.297898 17 16 0 1.725219 0.000002 0.149835 18 8 0 2.886195 0.000003 -0.711903 19 8 0 1.917979 0.000004 1.582251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 H 3.430020 2.158661 1.088317 2.165690 3.415120 8 H 3.881990 3.396790 2.158861 1.089466 2.157034 9 H 3.396790 3.881990 3.416069 2.157034 1.089466 10 H 2.158661 3.430020 3.909637 3.415120 2.165690 11 C 1.492111 2.454385 3.752288 4.278758 3.818497 12 H 2.165048 3.110822 4.367746 4.847409 4.312838 13 H 2.167654 3.311569 4.504390 4.828024 4.142323 14 C 2.454385 1.492111 2.557936 3.818497 4.278758 15 H 3.311569 2.167654 2.801911 4.142323 4.828024 16 H 3.110822 2.165048 3.028964 4.312838 4.847409 17 S 2.578642 2.578642 3.918659 4.899512 4.899512 18 O 3.706136 3.706136 5.040900 6.088131 6.088131 19 O 3.289503 3.289503 4.435961 5.332484 5.332484 6 7 8 9 10 6 C 0.000000 7 H 3.909637 0.000000 8 H 3.416069 2.486762 0.000000 9 H 2.158861 4.312770 2.484230 0.000000 10 H 1.088317 4.997927 4.312770 2.486762 0.000000 11 C 2.557936 4.612438 5.367507 4.708929 2.814894 12 H 3.028965 5.214607 5.923123 5.134589 3.106435 13 H 2.801911 5.419722 5.897077 4.880875 2.708932 14 C 3.752288 2.814894 4.708929 5.367507 4.612438 15 H 4.504390 2.708932 4.880875 5.897077 5.419722 16 H 4.367746 3.106435 5.134589 5.923123 5.214607 17 S 3.918659 4.433442 5.917061 5.917061 4.433442 18 O 5.040900 5.452404 7.101108 7.101108 5.452404 19 O 4.435961 4.896247 6.285794 6.285794 4.896247 11 12 13 14 15 11 C 0.000000 12 H 1.108560 0.000000 13 H 1.107987 1.748477 0.000000 14 C 2.671299 3.256513 3.606241 0.000000 15 H 3.606241 4.304850 4.408843 1.107987 0.000000 16 H 3.256513 3.509892 4.304850 1.108560 1.748477 17 S 1.782416 2.434711 2.435892 1.782416 2.435892 18 O 2.652283 2.745316 3.282377 2.652283 3.282377 19 O 2.639418 3.535341 2.781270 2.639418 2.781270 16 17 18 19 16 H 0.000000 17 S 2.434711 0.000000 18 O 2.745316 1.445842 0.000000 19 O 3.535341 1.445328 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098559 0.6908890 0.6145978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8188529284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989455208945E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000104208 0.000004958 0.000494314 2 6 -0.000104208 -0.000004957 0.000494312 3 6 -0.000157930 0.000027702 -0.000109637 4 6 -0.000210659 -0.000010664 -0.000773989 5 6 -0.000210659 0.000010662 -0.000773990 6 6 -0.000157930 -0.000027702 -0.000109639 7 1 -0.000012776 0.000002399 -0.000009969 8 1 -0.000011098 0.000003660 -0.000111216 9 1 -0.000011098 -0.000003660 -0.000111217 10 1 -0.000012776 -0.000002399 -0.000009969 11 6 -0.000106426 0.000072458 0.000894182 12 1 -0.000017442 0.000052491 0.000114816 13 1 -0.000017248 -0.000044972 0.000109150 14 6 -0.000106426 -0.000072456 0.000894181 15 1 -0.000017248 0.000044973 0.000109151 16 1 -0.000017441 -0.000052491 0.000114816 17 16 0.000376129 0.000000001 0.000135056 18 8 -0.000794670 -0.000000002 -0.001144130 19 8 0.001694115 0.000000000 -0.000206222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694115 RMS 0.000388533 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010064862 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14204 # 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 -0.722557 0.710740 -0.241407 2 6 0 -0.722555 -0.710743 -0.241406 3 6 0 -1.921247 -1.410561 -0.140585 4 6 0 -3.124406 -0.697594 -0.025216 5 6 0 -3.124407 0.697586 -0.025217 6 6 0 -1.921251 1.410556 -0.140587 7 1 0 -1.927505 -2.498865 -0.138446 8 1 0 -4.063213 -1.242146 0.069832 9 1 0 -4.063216 1.242136 0.069830 10 1 0 -1.927511 2.498860 -0.138450 11 6 0 0.631187 1.336500 -0.285047 12 1 0 0.855842 1.764370 -1.282838 13 1 0 0.713502 2.199882 0.404649 14 6 0 0.631191 -1.336499 -0.285044 15 1 0 0.713508 -2.199879 0.404654 16 1 0 0.855846 -1.764370 -1.282834 17 16 0 1.726834 0.000002 0.150425 18 8 0 2.878818 0.000003 -0.723431 19 8 0 1.934590 0.000004 1.580775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391681 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438636 2.821117 2.430059 1.403290 7 H 3.429878 2.158677 1.088324 2.165634 3.415069 8 H 3.882090 3.396948 2.158855 1.089464 2.157070 9 H 3.396948 3.882090 3.416008 2.157070 1.089464 10 H 2.158677 3.429878 3.909426 3.415069 2.165634 11 C 1.492013 2.454735 3.752617 4.278963 3.818404 12 H 2.164730 3.114819 4.370029 4.846158 4.308366 13 H 2.167301 3.309287 4.502719 4.828010 4.143818 14 C 2.454735 1.492013 2.557595 3.818404 4.278963 15 H 3.309287 2.167301 2.803969 4.143818 4.828010 16 H 3.114819 2.164730 3.023601 4.308366 4.846158 17 S 2.580348 2.580348 3.922100 4.904285 4.904285 18 O 3.702349 3.702349 5.036866 6.083817 6.083817 19 O 3.299382 3.299382 4.451994 5.353437 5.353437 6 7 8 9 10 6 C 0.000000 7 H 3.909426 0.000000 8 H 3.416008 2.486759 0.000000 9 H 2.158855 4.312741 2.484283 0.000000 10 H 1.088324 4.997725 4.312741 2.486759 0.000000 11 C 2.557595 4.612854 5.367751 4.708744 2.814162 12 H 3.023601 5.218412 5.921652 5.128311 3.097766 13 H 2.803969 5.417388 5.897175 4.883279 2.712802 14 C 3.752617 2.814162 4.708744 5.367751 4.612854 15 H 4.502719 2.712802 4.883279 5.897174 5.417387 16 H 4.370029 3.097766 5.128311 5.921652 5.218412 17 S 3.922100 4.436437 5.922337 5.922337 4.436437 18 O 5.036867 5.448604 7.096759 7.096759 5.448604 19 O 4.451994 4.910788 6.308686 6.308686 4.910788 11 12 13 14 15 11 C 0.000000 12 H 1.108661 0.000000 13 H 1.108099 1.748583 0.000000 14 C 2.672999 3.265187 3.603948 0.000000 15 H 3.603948 4.310818 4.399760 1.108099 0.000000 16 H 3.265187 3.528740 4.310818 1.108661 1.748583 17 S 1.782219 2.434309 2.435352 1.782219 2.435352 18 O 2.651461 2.741962 3.286430 2.651461 3.286430 19 O 2.639389 3.532274 2.777371 2.639389 2.777371 16 17 18 19 16 H 0.000000 17 S 2.434309 0.000000 18 O 2.741962 1.445922 0.000000 19 O 3.532274 1.445360 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111902 0.6898483 0.6135889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593136435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991431003440E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000099090 0.000005412 0.000470627 2 6 -0.000099090 -0.000005411 0.000470629 3 6 -0.000146031 0.000027068 -0.000106168 4 6 -0.000190888 -0.000010534 -0.000739186 5 6 -0.000190888 0.000010532 -0.000739186 6 6 -0.000146032 -0.000027068 -0.000106169 7 1 -0.000011792 0.000002349 -0.000009631 8 1 -0.000008980 0.000003632 -0.000106058 9 1 -0.000008980 -0.000003632 -0.000106058 10 1 -0.000011792 -0.000002349 -0.000009631 11 6 -0.000100832 0.000068443 0.000859572 12 1 -0.000016635 0.000049697 0.000112015 13 1 -0.000016600 -0.000044833 0.000104031 14 6 -0.000100832 -0.000068442 0.000859572 15 1 -0.000016600 0.000044833 0.000104030 16 1 -0.000016635 -0.000049696 0.000112014 17 16 0.000350153 -0.000000001 0.000129573 18 8 -0.000782144 -0.000000001 -0.001083803 19 8 0.001613687 0.000000002 -0.000216173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613687 RMS 0.000371321 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010635988 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38635 # 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 -0.723688 0.710666 -0.235013 2 6 0 -0.723686 -0.710668 -0.235012 3 6 0 -1.923144 -1.410455 -0.142051 4 6 0 -3.127104 -0.697611 -0.035269 5 6 0 -3.127106 0.697603 -0.035270 6 6 0 -1.923147 1.410450 -0.142053 7 1 0 -1.929356 -2.498766 -0.140028 8 1 0 -4.066581 -1.242172 0.052853 9 1 0 -4.066584 1.242161 0.052851 10 1 0 -1.929363 2.498761 -0.140032 11 6 0 0.629693 1.337333 -0.273296 12 1 0 0.853716 1.773821 -1.267598 13 1 0 0.710934 2.195204 0.423545 14 6 0 0.629696 -1.337332 -0.273293 15 1 0 0.710940 -2.195201 0.423550 16 1 0 0.853720 -1.773822 -1.267594 17 16 0 1.728389 0.000002 0.151014 18 8 0 2.871237 0.000003 -0.734880 19 8 0 1.951143 0.000004 1.579141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820905 2.429987 1.403235 7 H 3.429740 2.158693 1.088331 2.165579 3.415019 8 H 3.882187 3.397103 2.158849 1.089462 2.157106 9 H 3.397103 3.882187 3.415947 2.157106 1.089462 10 H 2.158693 3.429740 3.909222 3.415019 2.165579 11 C 1.491917 2.455078 3.752937 4.279156 3.818304 12 H 2.164424 3.118833 4.372348 4.844950 4.303931 13 H 2.166955 3.306951 4.501004 4.827984 4.145343 14 C 2.455078 1.491917 2.557257 3.818304 4.279156 15 H 3.306951 2.166955 2.806087 4.145343 4.827984 16 H 3.118833 2.164424 3.018254 4.303931 4.844950 17 S 2.582003 2.582003 3.925426 4.908888 4.908888 18 O 3.698432 3.698432 5.032587 6.079163 6.079163 19 O 3.309217 3.309217 4.467885 5.374159 5.374159 6 7 8 9 10 6 C 0.000000 7 H 3.909222 0.000000 8 H 3.415947 2.486757 0.000000 9 H 2.158849 4.312712 2.484333 0.000000 10 H 1.088331 4.997527 4.312712 2.486757 0.000000 11 C 2.557257 4.613258 5.367979 4.708550 2.813439 12 H 3.018254 5.222252 5.920230 5.122069 3.089089 13 H 2.806087 5.414989 5.897254 4.885732 2.716788 14 C 3.752937 2.813439 4.708550 5.367979 4.613258 15 H 4.501004 2.716788 4.885732 5.897254 5.414989 16 H 4.372348 3.089089 5.122069 5.920230 5.222252 17 S 3.925426 4.439330 5.927420 5.927420 4.439330 18 O 5.032587 5.444575 7.092026 7.092027 5.444575 19 O 4.467885 4.925208 6.331316 6.331315 4.925207 11 12 13 14 15 11 C 0.000000 12 H 1.108758 0.000000 13 H 1.108210 1.748689 0.000000 14 C 2.674665 3.273851 3.601526 0.000000 15 H 3.601526 4.316654 4.390405 1.108210 0.000000 16 H 3.273851 3.547643 4.316654 1.108758 1.748689 17 S 1.782028 2.433916 2.434830 1.782028 2.434830 18 O 2.650667 2.738725 3.290557 2.650667 3.290557 19 O 2.639356 3.529121 2.773521 2.639356 2.773521 16 17 18 19 16 H 0.000000 17 S 2.433916 0.000000 18 O 2.738725 1.445998 0.000000 19 O 3.529121 1.445394 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124598 0.6888457 0.6126169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7018893580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993319424468E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000094101 0.000005880 0.000447603 2 6 -0.000094101 -0.000005879 0.000447599 3 6 -0.000134652 0.000026453 -0.000102629 4 6 -0.000172232 -0.000010382 -0.000705113 5 6 -0.000172233 0.000010380 -0.000705116 6 6 -0.000134652 -0.000026453 -0.000102629 7 1 -0.000010855 0.000002300 -0.000009288 8 1 -0.000006990 0.000003604 -0.000101022 9 1 -0.000006991 -0.000003604 -0.000101023 10 1 -0.000010855 -0.000002300 -0.000009288 11 6 -0.000095355 0.000064500 0.000825225 12 1 -0.000015868 0.000046903 0.000109184 13 1 -0.000015952 -0.000044640 0.000098927 14 6 -0.000095355 -0.000064498 0.000825223 15 1 -0.000015953 0.000044641 0.000098928 16 1 -0.000015868 -0.000046904 0.000109184 17 16 0.000325496 0.000000002 0.000124129 18 8 -0.000768391 -0.000000002 -0.001024954 19 8 0.001534907 0.000000000 -0.000224941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534907 RMS 0.000354476 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011253305 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63066 # 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 -0.724804 0.710594 -0.228646 2 6 0 -0.724802 -0.710596 -0.228645 3 6 0 -1.924970 -1.410352 -0.143533 4 6 0 -3.129667 -0.697629 -0.045308 5 6 0 -3.129669 0.697621 -0.045309 6 6 0 -1.924973 1.410347 -0.143535 7 1 0 -1.931137 -2.498670 -0.141624 8 1 0 -4.069759 -1.242196 0.035915 9 1 0 -4.069762 1.242186 0.035913 10 1 0 -1.931144 2.498665 -0.141628 11 6 0 0.628206 1.338147 -0.261486 12 1 0 0.851630 1.783297 -1.252182 13 1 0 0.708358 2.190388 0.442525 14 6 0 0.628209 -1.338146 -0.261484 15 1 0 0.708364 -2.190385 0.442529 16 1 0 0.851635 -1.783297 -1.252179 17 16 0 1.729885 0.000002 0.151603 18 8 0 2.863456 0.000003 -0.746248 19 8 0 1.967638 0.000004 1.577346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403182 7 H 3.429605 2.158710 1.088337 2.165525 3.414972 8 H 3.882281 3.397253 2.158842 1.089460 2.157141 9 H 3.397253 3.882281 3.415888 2.157141 1.089460 10 H 2.158710 3.429605 3.909023 3.414972 2.165525 11 C 1.491824 2.455414 3.753247 4.279337 3.818197 12 H 2.164131 3.122862 4.374700 4.843786 4.299532 13 H 2.166614 3.304561 4.499245 4.827946 4.146901 14 C 2.455414 1.491824 2.556921 3.818197 4.279337 15 H 3.304561 2.166614 2.808267 4.146901 4.827946 16 H 3.122863 2.164131 3.012925 4.299532 4.843787 17 S 2.583608 2.583608 3.928635 4.913320 4.913320 18 O 3.694383 3.694383 5.028060 6.074169 6.074169 19 O 3.319005 3.319005 4.483629 5.394647 5.394647 6 7 8 9 10 6 C 0.000000 7 H 3.909023 0.000000 8 H 3.415888 2.486755 0.000000 9 H 2.158842 4.312684 2.484382 0.000000 10 H 1.088337 4.997336 4.312684 2.486755 0.000000 11 C 2.556921 4.613651 5.368193 4.708350 2.812728 12 H 3.012925 5.226125 5.918858 5.115867 3.080408 13 H 2.808267 5.412526 5.897319 4.888237 2.720890 14 C 3.753247 2.812728 4.708350 5.368193 4.613651 15 H 4.499245 2.720890 4.888237 5.897319 5.412526 16 H 4.374701 3.080408 5.115867 5.918858 5.226125 17 S 3.928635 4.442121 5.932311 5.932311 4.442120 18 O 5.028060 5.440319 7.086911 7.086911 5.440319 19 O 4.483628 4.939502 6.353679 6.353679 4.939502 11 12 13 14 15 11 C 0.000000 12 H 1.108853 0.000000 13 H 1.108318 1.748794 0.000000 14 C 2.676294 3.282500 3.598973 0.000000 15 H 3.598973 4.322351 4.380773 1.108318 0.000000 16 H 3.282500 3.566594 4.322351 1.108853 1.748794 17 S 1.781845 2.433533 2.434326 1.781845 2.434326 18 O 2.649900 2.735608 3.294755 2.649900 3.294755 19 O 2.639320 3.525881 2.769727 2.639320 2.769727 16 17 18 19 16 H 0.000000 17 S 2.433533 0.000000 18 O 2.735608 1.446070 0.000000 19 O 3.525881 1.445431 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136663 0.6878812 0.6116818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6465806718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995122207650E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000089212 0.000006288 0.000425205 2 6 -0.000089212 -0.000006287 0.000425211 3 6 -0.000123857 0.000025859 -0.000099012 4 6 -0.000154622 -0.000010280 -0.000671777 5 6 -0.000154621 0.000010279 -0.000671774 6 6 -0.000123857 -0.000025860 -0.000099013 7 1 -0.000009962 0.000002252 -0.000008941 8 1 -0.000005127 0.000003577 -0.000096104 9 1 -0.000005127 -0.000003577 -0.000096104 10 1 -0.000009962 -0.000002252 -0.000008941 11 6 -0.000090011 0.000060658 0.000791149 12 1 -0.000015136 0.000044114 0.000106323 13 1 -0.000015306 -0.000044392 0.000093848 14 6 -0.000090011 -0.000060657 0.000791149 15 1 -0.000015305 0.000044392 0.000093846 16 1 -0.000015137 -0.000044113 0.000106322 17 16 0.000302149 -0.000000001 0.000118710 18 8 -0.000753456 -0.000000001 -0.000967585 19 8 0.001457775 0.000000002 -0.000232510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457775 RMS 0.000337992 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011917954 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87496 # 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 -0.725905 0.710523 -0.222305 2 6 0 -0.725903 -0.710525 -0.222303 3 6 0 -1.926725 -1.410252 -0.145031 4 6 0 -3.132095 -0.697646 -0.055333 5 6 0 -3.132096 0.697638 -0.055334 6 6 0 -1.926729 1.410247 -0.145034 7 1 0 -1.932847 -2.498577 -0.143235 8 1 0 -4.072750 -1.242219 0.019018 9 1 0 -4.072753 1.242209 0.019016 10 1 0 -1.932853 2.498572 -0.143239 11 6 0 0.626726 1.338942 -0.249621 12 1 0 0.849585 1.792790 -1.236593 13 1 0 0.705776 2.185433 0.461582 14 6 0 0.626730 -1.338941 -0.249618 15 1 0 0.705781 -2.185431 0.461586 16 1 0 0.849590 -1.792790 -1.236589 17 16 0 1.731322 0.000002 0.152192 18 8 0 2.855475 0.000003 -0.757532 19 8 0 1.984070 0.000004 1.575392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820499 2.429849 1.403128 7 H 3.429473 2.158726 1.088344 2.165473 3.414926 8 H 3.882372 3.397398 2.158835 1.089459 2.157175 9 H 3.397398 3.882372 3.415830 2.157175 1.089459 10 H 2.158726 3.429473 3.908830 3.414926 2.165473 11 C 1.491733 2.455742 3.753548 4.279506 3.818084 12 H 2.163851 3.126905 4.377086 4.842667 4.295174 13 H 2.166280 3.302118 4.497443 4.827898 4.148494 14 C 2.455742 1.491733 2.556590 3.818084 4.279506 15 H 3.302118 2.166280 2.810512 4.148494 4.827898 16 H 3.126905 2.163851 3.007617 4.295174 4.842667 17 S 2.585160 2.585160 3.931726 4.917581 4.917581 18 O 3.690202 3.690202 5.023287 6.068837 6.068837 19 O 3.328741 3.328741 4.499222 5.414898 5.414898 6 7 8 9 10 6 C 0.000000 7 H 3.908830 0.000000 8 H 3.415830 2.486754 0.000000 9 H 2.158835 4.312656 2.484428 0.000000 10 H 1.088344 4.997150 4.312656 2.486754 0.000000 11 C 2.556590 4.614032 5.368392 4.708145 2.812029 12 H 3.007617 5.230028 5.917535 5.109707 3.071728 13 H 2.810512 5.409999 5.897370 4.890795 2.725111 14 C 3.753548 2.812029 4.708145 5.368392 4.614032 15 H 4.497443 2.725111 4.890795 5.897370 5.409999 16 H 4.377087 3.071728 5.109707 5.917535 5.230029 17 S 3.931726 4.444808 5.937011 5.937011 4.444808 18 O 5.023287 5.435834 7.081415 7.081415 5.435834 19 O 4.499222 4.953668 6.375773 6.375773 4.953668 11 12 13 14 15 11 C 0.000000 12 H 1.108945 0.000000 13 H 1.108425 1.748899 0.000000 14 C 2.677883 3.291128 3.596285 0.000000 15 H 3.596285 4.327901 4.370864 1.108425 0.000000 16 H 3.291128 3.585581 4.327902 1.108945 1.748899 17 S 1.781669 2.433161 2.433840 1.781669 2.433840 18 O 2.649161 2.732614 3.299022 2.649161 3.299022 19 O 2.639282 3.522555 2.765992 2.639282 2.765992 16 17 18 19 16 H 0.000000 17 S 2.433161 0.000000 18 O 2.732614 1.446138 0.000000 19 O 3.522556 1.445469 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148114 0.6869545 0.6107834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5933876150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996841052216E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000084445 0.000006686 0.000403430 2 6 -0.000084446 -0.000006685 0.000403423 3 6 -0.000113576 0.000025286 -0.000095339 4 6 -0.000138045 -0.000010177 -0.000639144 5 6 -0.000138046 0.000010175 -0.000639150 6 6 -0.000113576 -0.000025286 -0.000095339 7 1 -0.000009117 0.000002206 -0.000008592 8 1 -0.000003383 0.000003550 -0.000091303 9 1 -0.000003384 -0.000003550 -0.000091304 10 1 -0.000009117 -0.000002206 -0.000008591 11 6 -0.000084790 0.000056917 0.000757355 12 1 -0.000014467 0.000041328 0.000103434 13 1 -0.000014660 -0.000044088 0.000088792 14 6 -0.000084789 -0.000056915 0.000757353 15 1 -0.000014661 0.000044089 0.000088793 16 1 -0.000014466 -0.000041330 0.000103434 17 16 0.000280047 0.000000002 0.000113319 18 8 -0.000737368 -0.000000001 -0.000911695 19 8 0.001382289 -0.000000001 -0.000238876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382289 RMS 0.000321858 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012635654 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11927 # 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 -0.726990 0.710454 -0.215988 2 6 0 -0.726988 -0.710457 -0.215987 3 6 0 -1.928409 -1.410156 -0.146545 4 6 0 -3.134387 -0.697663 -0.065345 5 6 0 -3.134389 0.697655 -0.065346 6 6 0 -1.928413 1.410150 -0.146547 7 1 0 -1.934485 -2.498487 -0.144859 8 1 0 -4.075553 -1.242242 0.002162 9 1 0 -4.075556 1.242231 0.002160 10 1 0 -1.934492 2.498482 -0.144863 11 6 0 0.625255 1.339716 -0.237700 12 1 0 0.847578 1.802297 -1.220831 13 1 0 0.703188 2.180339 0.480710 14 6 0 0.625258 -1.339714 -0.237698 15 1 0 0.703193 -2.180336 0.480714 16 1 0 0.847583 -1.802297 -1.220828 17 16 0 1.732700 0.000002 0.152779 18 8 0 2.847295 0.000003 -0.768730 19 8 0 2.000437 0.000004 1.573277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 H 3.429346 2.158741 1.088350 2.165423 3.414882 8 H 3.882459 3.397540 2.158828 1.089457 2.157208 9 H 3.397540 3.882459 3.415774 2.157208 1.089457 10 H 2.158741 3.429346 3.908643 3.414882 2.165423 11 C 1.491645 2.456061 3.753838 4.279664 3.817967 12 H 2.163583 3.130958 4.379503 4.841591 4.290856 13 H 2.165954 3.299619 4.495598 4.827842 4.150123 14 C 2.456061 1.491645 2.556264 3.817967 4.279664 15 H 3.299619 2.165954 2.812821 4.150123 4.827842 16 H 3.130958 2.163583 3.002331 4.290856 4.841591 17 S 2.586659 2.586659 3.934700 4.921672 4.921672 18 O 3.685888 3.685888 5.018268 6.063168 6.063168 19 O 3.338423 3.338423 4.514662 5.434910 5.434909 6 7 8 9 10 6 C 0.000000 7 H 3.908643 0.000000 8 H 3.415774 2.486753 0.000000 9 H 2.158828 4.312630 2.484473 0.000000 10 H 1.088350 4.996970 4.312630 2.486753 0.000000 11 C 2.556264 4.614400 5.368578 4.707936 2.811345 12 H 3.002331 5.233960 5.916262 5.103591 3.063053 13 H 2.812821 5.407409 5.897409 4.893409 2.729452 14 C 3.753838 2.811345 4.707936 5.368578 4.614400 15 H 4.495598 2.729453 4.893409 5.897409 5.407409 16 H 4.379503 3.063053 5.103591 5.916262 5.233960 17 S 3.934700 4.447392 5.941521 5.941521 4.447391 18 O 5.018268 5.431122 7.075540 7.075540 5.431122 19 O 4.514662 4.967702 6.397596 6.397596 4.967702 11 12 13 14 15 11 C 0.000000 12 H 1.109034 0.000000 13 H 1.108528 1.749002 0.000000 14 C 2.679430 3.299729 3.593461 0.000000 15 H 3.593461 4.333298 4.360675 1.108528 0.000000 16 H 3.299729 3.604594 4.333298 1.109034 1.749002 17 S 1.781500 2.432799 2.433373 1.781500 2.433373 18 O 2.648449 2.729748 3.303356 2.648449 3.303356 19 O 2.639241 3.519145 2.762321 2.639241 2.762321 16 17 18 19 16 H 0.000000 17 S 2.432799 0.000000 18 O 2.729748 1.446202 0.000000 19 O 3.519145 1.445509 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158968 0.6860657 0.6099215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423104474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998477618004E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000079852 0.000007154 0.000382260 2 6 -0.000079852 -0.000007154 0.000382269 3 6 -0.000103738 0.000024731 -0.000091622 4 6 -0.000122519 -0.000010002 -0.000607209 5 6 -0.000122518 0.000010001 -0.000607202 6 6 -0.000103739 -0.000024732 -0.000091624 7 1 -0.000008315 0.000002163 -0.000008239 8 1 -0.000001755 0.000003524 -0.000086620 9 1 -0.000001755 -0.000003525 -0.000086618 10 1 -0.000008315 -0.000002163 -0.000008239 11 6 -0.000079683 0.000053244 0.000723843 12 1 -0.000013808 0.000038566 0.000100518 13 1 -0.000014018 -0.000043730 0.000083765 14 6 -0.000079682 -0.000053243 0.000723844 15 1 -0.000014017 0.000043729 0.000083762 16 1 -0.000013809 -0.000038563 0.000100517 17 16 0.000259105 -0.000000002 0.000107980 18 8 -0.000720171 -0.000000002 -0.000857254 19 8 0.001308443 0.000000003 -0.000244131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308443 RMS 0.000306068 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013417072 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36358 # 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 -0.728057 0.710388 -0.209696 2 6 0 -0.728056 -0.710390 -0.209695 3 6 0 -1.930022 -1.410062 -0.148073 4 6 0 -3.136545 -0.697680 -0.075342 5 6 0 -3.136547 0.697672 -0.075344 6 6 0 -1.930025 1.410057 -0.148075 7 1 0 -1.936052 -2.498400 -0.146496 8 1 0 -4.078171 -1.242263 -0.014653 9 1 0 -4.078174 1.242253 -0.014655 10 1 0 -1.936058 2.498395 -0.146500 11 6 0 0.623791 1.340467 -0.225727 12 1 0 0.845610 1.811812 -1.204898 13 1 0 0.700596 2.175104 0.499904 14 6 0 0.623795 -1.340466 -0.225725 15 1 0 0.700601 -2.175101 0.499909 16 1 0 0.845614 -1.811812 -1.204895 17 16 0 1.734019 0.000002 0.153366 18 8 0 2.838917 0.000003 -0.779840 19 8 0 2.016736 0.000004 1.571000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 H 3.429223 2.158757 1.088356 2.165373 3.414840 8 H 3.882544 3.397676 2.158820 1.089455 2.157241 9 H 3.397676 3.882544 3.415719 2.157241 1.089455 10 H 2.158757 3.429223 3.908462 3.414840 2.165373 11 C 1.491560 2.456372 3.754118 4.279812 3.817846 12 H 2.163328 3.135021 4.381949 4.840558 4.286581 13 H 2.165635 3.297067 4.493711 4.827779 4.151792 14 C 2.456372 1.491560 2.555944 3.817846 4.279812 15 H 3.297067 2.165635 2.815198 4.151792 4.827779 16 H 3.135021 2.163328 2.997070 4.286580 4.840558 17 S 2.588104 2.588104 3.937556 4.925593 4.925593 18 O 3.681442 3.681442 5.013002 6.057163 6.057163 19 O 3.348046 3.348046 4.529944 5.454678 5.454678 6 7 8 9 10 6 C 0.000000 7 H 3.908462 0.000000 8 H 3.415719 2.486753 0.000000 9 H 2.158820 4.312605 2.484516 0.000000 10 H 1.088356 4.996796 4.312605 2.486753 0.000000 11 C 2.555944 4.614757 5.368752 4.707725 2.810677 12 H 2.997070 5.237918 5.915038 5.097521 3.054387 13 H 2.815198 5.404756 5.897438 4.896082 2.733916 14 C 3.754118 2.810677 4.707725 5.368752 4.614757 15 H 4.493711 2.733916 4.896082 5.897438 5.404756 16 H 4.381950 3.054387 5.097521 5.915038 5.237918 17 S 3.937556 4.449871 5.945840 5.945840 4.449871 18 O 5.013002 5.426183 7.069288 7.069288 5.426183 19 O 4.529944 4.981601 6.419144 6.419144 4.981600 11 12 13 14 15 11 C 0.000000 12 H 1.109119 0.000000 13 H 1.108629 1.749103 0.000000 14 C 2.680933 3.308298 3.590497 0.000000 15 H 3.590497 4.338533 4.350205 1.108629 0.000000 16 H 3.308298 3.623624 4.338533 1.109119 1.749103 17 S 1.781338 2.432449 2.432924 1.781338 2.432924 18 O 2.647766 2.727013 3.307753 2.647766 3.307753 19 O 2.639198 3.515650 2.758719 2.639198 2.758719 16 17 18 19 16 H 0.000000 17 S 2.432449 0.000000 18 O 2.727013 1.446261 0.000000 19 O 3.515650 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169239 0.6852144 0.6090960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4933480846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003352238 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 -0.000075350 0.000007506 0.000361676 2 6 -0.000075351 -0.000007505 0.000361667 3 6 -0.000094510 0.000024199 -0.000087838 4 6 -0.000107911 -0.000009923 -0.000575948 5 6 -0.000107912 0.000009922 -0.000575958 6 6 -0.000094510 -0.000024199 -0.000087837 7 1 -0.000007556 0.000002121 -0.000007884 8 1 -0.000000240 0.000003498 -0.000082050 9 1 -0.000000241 -0.000003499 -0.000082052 10 1 -0.000007556 -0.000002121 -0.000007883 11 6 -0.000074712 0.000049713 0.000690621 12 1 -0.000013179 0.000035806 0.000097569 13 1 -0.000013377 -0.000043313 0.000078769 14 6 -0.000074712 -0.000049711 0.000690618 15 1 -0.000013377 0.000043314 0.000078771 16 1 -0.000013178 -0.000035808 0.000097570 17 16 0.000239383 0.000000004 0.000102726 18 8 -0.000701922 0.000000000 -0.000804263 19 8 0.001236211 -0.000000003 -0.000248274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236211 RMS 0.000290612 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014259991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60789 # 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 -0.729108 0.710323 -0.203428 2 6 0 -0.729106 -0.710326 -0.203426 3 6 0 -1.931562 -1.409972 -0.149614 4 6 0 -3.138569 -0.697697 -0.085326 5 6 0 -3.138570 0.697689 -0.085327 6 6 0 -1.931565 1.409967 -0.149616 7 1 0 -1.937545 -2.498317 -0.148144 8 1 0 -4.080604 -1.242284 -0.031428 9 1 0 -4.080607 1.242273 -0.031430 10 1 0 -1.937552 2.498311 -0.148149 11 6 0 0.622337 1.341196 -0.213704 12 1 0 0.843678 1.821329 -1.188797 13 1 0 0.698000 2.169728 0.519158 14 6 0 0.622340 -1.341195 -0.213701 15 1 0 0.698006 -2.169725 0.519162 16 1 0 0.843683 -1.821330 -1.188793 17 16 0 1.735279 0.000002 0.153951 18 8 0 2.830342 0.000003 -0.790860 19 8 0 2.032963 0.000004 1.568562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 H 3.429103 2.158771 1.088362 2.165326 3.414800 8 H 3.882626 3.397808 2.158812 1.089454 2.157272 9 H 3.397808 3.882626 3.415665 2.157272 1.089454 10 H 2.158771 3.429103 3.908288 3.414800 2.165326 11 C 1.491478 2.456673 3.754388 4.279950 3.817722 12 H 2.163086 3.139089 4.384423 4.839569 4.282349 13 H 2.165324 3.294460 4.491782 4.827710 4.153502 14 C 2.456673 1.491478 2.555631 3.817722 4.279950 15 H 3.294460 2.165324 2.817643 4.153502 4.827710 16 H 3.139089 2.163086 2.991837 4.282350 4.839569 17 S 2.589494 2.589494 3.940292 4.929344 4.929344 18 O 3.676862 3.676862 5.007490 6.050823 6.050823 19 O 3.357608 3.357608 4.545065 5.474200 5.474200 6 7 8 9 10 6 C 0.000000 7 H 3.908288 0.000000 8 H 3.415665 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996628 4.312580 2.486753 0.000000 11 C 2.555631 4.615100 5.368914 4.707514 2.810025 12 H 2.991837 5.241899 5.913863 5.091501 3.045734 13 H 2.817643 5.402040 5.897459 4.898817 2.738503 14 C 3.754388 2.810025 4.707514 5.368914 4.615100 15 H 4.491782 2.738503 4.898817 5.897459 5.402040 16 H 4.384423 3.045733 5.091501 5.913863 5.241899 17 S 3.940292 4.452247 5.949969 5.949969 4.452247 18 O 5.007490 5.421018 7.062661 7.062661 5.421018 19 O 4.545065 4.995360 6.440414 6.440414 4.995360 11 12 13 14 15 11 C 0.000000 12 H 1.109201 0.000000 13 H 1.108727 1.749203 0.000000 14 C 2.682390 3.316830 3.587392 0.000000 15 H 3.587392 4.343600 4.339453 1.108727 0.000000 16 H 3.316830 3.642659 4.343600 1.109201 1.749203 17 S 1.781183 2.432110 2.432495 1.781183 2.432495 18 O 2.647111 2.724411 3.312210 2.647111 3.312210 19 O 2.639153 3.512072 2.755191 2.639153 2.755190 16 17 18 19 16 H 0.000000 17 S 2.432110 0.000000 18 O 2.724411 1.446316 0.000000 19 O 3.512072 1.445593 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178943 0.6844007 0.6083069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465007860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151033779 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 -0.000071011 0.000007920 0.000341654 2 6 -0.000071011 -0.000007920 0.000341660 3 6 -0.000085710 0.000023688 -0.000084030 4 6 -0.000094287 -0.000009781 -0.000545368 5 6 -0.000094286 0.000009780 -0.000545362 6 6 -0.000085710 -0.000023689 -0.000084033 7 1 -0.000006840 0.000002080 -0.000007527 8 1 0.000001171 0.000003475 -0.000077584 9 1 0.000001171 -0.000003475 -0.000077582 10 1 -0.000006840 -0.000002080 -0.000007528 11 6 -0.000069855 0.000046268 0.000657688 12 1 -0.000012583 0.000033074 0.000094595 13 1 -0.000012739 -0.000042840 0.000073811 14 6 -0.000069855 -0.000046267 0.000657689 15 1 -0.000012739 0.000042839 0.000073809 16 1 -0.000012583 -0.000033071 0.000094595 17 16 0.000220735 -0.000000003 0.000097525 18 8 -0.000682623 -0.000000001 -0.000752706 19 8 0.001165594 0.000000003 -0.000251306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165594 RMS 0.000275480 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015177285 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85220 # 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 -0.730140 0.710261 -0.197182 2 6 0 -0.730138 -0.710263 -0.197180 3 6 0 -1.933029 -1.409885 -0.151167 4 6 0 -3.140458 -0.697713 -0.095295 5 6 0 -3.140460 0.697705 -0.095296 6 6 0 -1.933032 1.409880 -0.151170 7 1 0 -1.938967 -2.498236 -0.149803 8 1 0 -4.082852 -1.242303 -0.048164 9 1 0 -4.082855 1.242293 -0.048166 10 1 0 -1.938973 2.498231 -0.149808 11 6 0 0.620891 1.341900 -0.201631 12 1 0 0.841783 1.830845 -1.172528 13 1 0 0.695403 2.164211 0.538464 14 6 0 0.620894 -1.341899 -0.201629 15 1 0 0.695409 -2.164208 0.538469 16 1 0 0.841788 -1.830845 -1.172524 17 16 0 1.736480 0.000002 0.154535 18 8 0 2.821572 0.000003 -0.801788 19 8 0 2.049115 0.000004 1.565961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 H 3.428988 2.158786 1.088368 2.165280 3.414761 8 H 3.882704 3.397935 2.158804 1.089453 2.157303 9 H 3.397935 3.882704 3.415613 2.157303 1.089453 10 H 2.158786 3.428988 3.908121 3.414761 2.165280 11 C 1.491399 2.456964 3.754647 4.280078 3.817598 12 H 2.162857 3.143162 4.386923 4.838623 4.278164 13 H 2.165022 3.291799 4.489812 4.827638 4.155254 14 C 2.456964 1.491399 2.555326 3.817598 4.280078 15 H 3.291799 2.165022 2.820157 4.155254 4.827638 16 H 3.143162 2.162857 2.986634 4.278164 4.838624 17 S 2.590828 2.590828 3.942910 4.932925 4.932925 18 O 3.672149 3.672149 5.001732 6.044149 6.044149 19 O 3.367105 3.367105 4.560021 5.493473 5.493473 6 7 8 9 10 6 C 0.000000 7 H 3.908121 0.000000 8 H 3.415613 2.486754 0.000000 9 H 2.158804 4.312557 2.484596 0.000000 10 H 1.088368 4.996467 4.312557 2.486754 0.000000 11 C 2.555326 4.615431 5.369065 4.707303 2.809393 12 H 2.986634 5.245901 5.912737 5.085533 3.037098 13 H 2.820157 5.399262 5.897474 4.901614 2.743215 14 C 3.754647 2.809393 4.707303 5.369065 4.615431 15 H 4.489812 2.743215 4.901615 5.897474 5.399262 16 H 4.386923 3.037098 5.085533 5.912737 5.245901 17 S 3.942910 4.454518 5.953910 5.953910 4.454518 18 O 5.001732 5.415627 7.055661 7.055661 5.415627 19 O 4.560021 5.008977 6.461405 6.461405 5.008977 11 12 13 14 15 11 C 0.000000 12 H 1.109279 0.000000 13 H 1.108823 1.749301 0.000000 14 C 2.683799 3.325318 3.584145 0.000000 15 H 3.584145 4.348492 4.328418 1.108823 0.000000 16 H 3.325318 3.661690 4.348492 1.109279 1.749301 17 S 1.781035 2.431782 2.432086 1.781035 2.432086 18 O 2.646484 2.721947 3.316725 2.646484 3.316725 19 O 2.639108 3.508412 2.751740 2.639108 2.751740 16 17 18 19 16 H 0.000000 17 S 2.431782 0.000000 18 O 2.721947 1.446367 0.000000 19 O 3.508412 1.445636 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188096 0.6836244 0.6075540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017680240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290958915 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 -0.000066802 0.000008300 0.000322186 2 6 -0.000066802 -0.000008299 0.000322181 3 6 -0.000077415 0.000023199 -0.000080191 4 6 -0.000081564 -0.000009658 -0.000515425 5 6 -0.000081565 0.000009657 -0.000515431 6 6 -0.000077415 -0.000023199 -0.000080189 7 1 -0.000006165 0.000002041 -0.000007169 8 1 0.000002478 0.000003452 -0.000073217 9 1 0.000002478 -0.000003452 -0.000073218 10 1 -0.000006165 -0.000002041 -0.000007168 11 6 -0.000065125 0.000042952 0.000625052 12 1 -0.000012016 0.000030356 0.000091591 13 1 -0.000012104 -0.000042307 0.000068889 14 6 -0.000065125 -0.000042951 0.000625050 15 1 -0.000012105 0.000042308 0.000068890 16 1 -0.000012016 -0.000030358 0.000091591 17 16 0.000203188 0.000000004 0.000092400 18 8 -0.000662324 -0.000000001 -0.000702565 19 8 0.001096565 -0.000000002 -0.000253255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096565 RMS 0.000260663 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016176665 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09650 # 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 -0.731154 0.710201 -0.190957 2 6 0 -0.731152 -0.710203 -0.190956 3 6 0 -1.934423 -1.409802 -0.152733 4 6 0 -3.142213 -0.697729 -0.105249 5 6 0 -3.142215 0.697721 -0.105251 6 6 0 -1.934426 1.409797 -0.152736 7 1 0 -1.940315 -2.498159 -0.151472 8 1 0 -4.084917 -1.242322 -0.064862 9 1 0 -4.084921 1.242311 -0.064864 10 1 0 -1.940321 2.498154 -0.151477 11 6 0 0.619454 1.342579 -0.189512 12 1 0 0.839923 1.840353 -1.156094 13 1 0 0.692806 2.158552 0.557818 14 6 0 0.619457 -1.342578 -0.189509 15 1 0 0.692812 -2.158549 0.557822 16 1 0 0.839928 -1.840353 -1.156091 17 16 0 1.737622 0.000002 0.155117 18 8 0 2.812608 0.000003 -0.812621 19 8 0 2.065191 0.000004 1.563198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819599 2.429541 1.402876 7 H 3.428878 2.158800 1.088373 2.165235 3.414725 8 H 3.882779 3.398057 2.158796 1.089451 2.157333 9 H 3.398057 3.882779 3.415563 2.157333 1.089451 10 H 2.158800 3.428878 3.907960 3.414725 2.165235 11 C 1.491324 2.457245 3.754896 4.280198 3.817472 12 H 2.162641 3.147238 4.389446 4.837721 4.274027 13 H 2.164728 3.289084 4.487802 4.827563 4.157051 14 C 2.457245 1.491324 2.555029 3.817472 4.280198 15 H 3.289084 2.164728 2.822742 4.157051 4.827563 16 H 3.147238 2.162641 2.981463 4.274027 4.837721 17 S 2.592105 2.592105 3.945407 4.936336 4.936336 18 O 3.667302 3.667302 4.995729 6.037144 6.037144 19 O 3.376534 3.376534 4.574809 5.512495 5.512495 6 7 8 9 10 6 C 0.000000 7 H 3.907960 0.000000 8 H 3.415563 2.486755 0.000000 9 H 2.158796 4.312534 2.484633 0.000000 10 H 1.088373 4.996312 4.312534 2.486755 0.000000 11 C 2.555029 4.615748 5.369205 4.707094 2.808781 12 H 2.981463 5.249921 5.911660 5.079618 3.028484 13 H 2.822742 5.396422 5.897483 4.904478 2.748052 14 C 3.754896 2.808781 4.707094 5.369205 4.615748 15 H 4.487802 2.748052 4.904478 5.897483 5.396422 16 H 4.389446 3.028484 5.079618 5.911660 5.249921 17 S 3.945407 4.456684 5.957661 5.957661 4.456684 18 O 4.995729 5.410010 7.048289 7.048289 5.410010 19 O 4.574809 5.022448 6.482112 6.482112 5.022448 11 12 13 14 15 11 C 0.000000 12 H 1.109354 0.000000 13 H 1.108915 1.749397 0.000000 14 C 2.685157 3.333757 3.580752 0.000000 15 H 3.580752 4.353201 4.317100 1.108915 0.000000 16 H 3.333757 3.680706 4.353202 1.109354 1.749397 17 S 1.780893 2.431466 2.431696 1.780893 2.431696 18 O 2.645884 2.719623 3.321295 2.645884 3.321295 19 O 2.639063 3.504670 2.748373 2.639063 2.748373 16 17 18 19 16 H 0.000000 17 S 2.431466 0.000000 18 O 2.719623 1.446413 0.000000 19 O 3.504670 1.445681 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196713 0.6828854 0.6068373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591485152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423275065 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000062738 0.000008670 0.000303227 2 6 -0.000062738 -0.000008669 0.000303232 3 6 -0.000069594 0.000022731 -0.000076320 4 6 -0.000069729 -0.000009534 -0.000486121 5 6 -0.000069729 0.000009533 -0.000486115 6 6 -0.000069594 -0.000022732 -0.000076323 7 1 -0.000005530 0.000002004 -0.000006808 8 1 0.000003685 0.000003430 -0.000068953 9 1 0.000003685 -0.000003430 -0.000068951 10 1 -0.000005530 -0.000002004 -0.000006809 11 6 -0.000060513 0.000039759 0.000592706 12 1 -0.000011477 0.000027666 0.000088558 13 1 -0.000011473 -0.000041718 0.000064011 14 6 -0.000060513 -0.000039758 0.000592706 15 1 -0.000011473 0.000041717 0.000064009 16 1 -0.000011478 -0.000027664 0.000088558 17 16 0.000186703 -0.000000004 0.000087349 18 8 -0.000641067 -0.000000001 -0.000653808 19 8 0.001029101 0.000000004 -0.000254148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029101 RMS 0.000246149 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017271295 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34081 # 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 -0.732149 0.710143 -0.184754 2 6 0 -0.732147 -0.710146 -0.184752 3 6 0 -1.935743 -1.409723 -0.154310 4 6 0 -3.143835 -0.697744 -0.115190 5 6 0 -3.143836 0.697736 -0.115191 6 6 0 -1.935746 1.409718 -0.154312 7 1 0 -1.941590 -2.498085 -0.153151 8 1 0 -4.086800 -1.242339 -0.081522 9 1 0 -4.086803 1.242329 -0.081524 10 1 0 -1.941596 2.498080 -0.153155 11 6 0 0.618027 1.343232 -0.177347 12 1 0 0.838098 1.849848 -1.139498 13 1 0 0.690210 2.152751 0.577212 14 6 0 0.618030 -1.343230 -0.177345 15 1 0 0.690215 -2.152748 0.577216 16 1 0 0.838102 -1.849848 -1.139494 17 16 0 1.738705 0.000002 0.155696 18 8 0 2.803452 0.000003 -0.823359 19 8 0 2.081186 0.000004 1.560272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412722 1.402829 0.000000 5 C 2.412722 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 H 3.428772 2.158814 1.088378 2.165193 3.414690 8 H 3.882851 3.398174 2.158787 1.089450 2.157361 9 H 3.398174 3.882851 3.415514 2.157361 1.089450 10 H 2.158814 3.428772 3.907807 3.414690 2.165193 11 C 1.491251 2.457515 3.755133 4.280309 3.817347 12 H 2.162438 3.151313 4.391991 4.836860 4.269938 13 H 2.164443 3.286315 4.485752 4.827488 4.158894 14 C 2.457515 1.491251 2.554742 3.817347 4.280309 15 H 3.286315 2.164443 2.825398 4.158894 4.827488 16 H 3.151313 2.162438 2.976326 4.269938 4.836860 17 S 2.593324 2.593324 3.947784 4.939578 4.939578 18 O 3.662321 3.662320 4.989481 6.029807 6.029807 19 O 3.385892 3.385892 4.589427 5.531263 5.531262 6 7 8 9 10 6 C 0.000000 7 H 3.907807 0.000000 8 H 3.415514 2.486756 0.000000 9 H 2.158787 4.312513 2.484668 0.000000 10 H 1.088378 4.996164 4.312513 2.486756 0.000000 11 C 2.554742 4.616052 5.369335 4.706887 2.808190 12 H 2.976326 5.253957 5.910631 5.073760 3.019896 13 H 2.825398 5.393521 5.897490 4.907408 2.753015 14 C 3.755133 2.808190 4.706887 5.369335 4.616052 15 H 4.485752 2.753015 4.907408 5.897490 5.393521 16 H 4.391991 3.019896 5.073760 5.910631 5.253957 17 S 3.947784 4.458744 5.961225 5.961225 4.458744 18 O 4.989481 5.404169 7.040548 7.040548 5.404169 19 O 4.589427 5.035771 6.502535 6.502534 5.035771 11 12 13 14 15 11 C 0.000000 12 H 1.109426 0.000000 13 H 1.109005 1.749490 0.000000 14 C 2.686462 3.342143 3.577213 0.000000 15 H 3.577213 4.357723 4.305499 1.109005 0.000000 16 H 3.342142 3.699696 4.357723 1.109426 1.749490 17 S 1.780759 2.431162 2.431326 1.780759 2.431326 18 O 2.645313 2.717442 3.325916 2.645313 3.325916 19 O 2.639018 3.500850 2.745094 2.639018 2.745094 16 17 18 19 16 H 0.000000 17 S 2.431162 0.000000 18 O 2.717442 1.446456 0.000000 19 O 3.500850 1.445727 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204808 0.6821837 0.6061565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186413787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548124389 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058827 0.000009052 0.000284776 2 6 -0.000058827 -0.000009051 0.000284768 3 6 -0.000062216 0.000022287 -0.000072432 4 6 -0.000058762 -0.000009390 -0.000457408 5 6 -0.000058762 0.000009389 -0.000457416 6 6 -0.000062216 -0.000022287 -0.000072429 7 1 -0.000004934 0.000001969 -0.000006450 8 1 0.000004798 0.000003408 -0.000064783 9 1 0.000004797 -0.000003409 -0.000064785 10 1 -0.000004934 -0.000001969 -0.000006448 11 6 -0.000056016 0.000036687 0.000560654 12 1 -0.000010966 0.000024998 0.000085496 13 1 -0.000010846 -0.000041067 0.000059173 14 6 -0.000056016 -0.000036685 0.000560652 15 1 -0.000010848 0.000041069 0.000059176 16 1 -0.000010965 -0.000025001 0.000085497 17 16 0.000171248 0.000000005 0.000082373 18 8 -0.000618886 -0.000000001 -0.000606405 19 8 0.000963177 -0.000000004 -0.000254010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963177 RMS 0.000231929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018482696 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58512 # 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 -0.733124 0.710088 -0.178570 2 6 0 -0.733123 -0.710090 -0.178568 3 6 0 -1.936989 -1.409647 -0.155896 4 6 0 -3.145323 -0.697759 -0.125115 5 6 0 -3.145325 0.697751 -0.125117 6 6 0 -1.936992 1.409642 -0.155899 7 1 0 -1.942791 -2.498014 -0.154838 8 1 0 -4.088501 -1.242356 -0.098144 9 1 0 -4.088504 1.242346 -0.098146 10 1 0 -1.942798 2.498009 -0.154842 11 6 0 0.616609 1.343857 -0.165140 12 1 0 0.836306 1.859325 -1.122742 13 1 0 0.687616 2.146808 0.596640 14 6 0 0.616612 -1.343855 -0.165138 15 1 0 0.687622 -2.146805 0.596644 16 1 0 0.836311 -1.859325 -1.122738 17 16 0 1.739730 0.000002 0.156273 18 8 0 2.794105 0.000003 -0.833998 19 8 0 2.097098 0.000004 1.557184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819289 2.429434 1.402784 7 H 3.428670 2.158827 1.088383 2.165152 3.414657 8 H 3.882919 3.398285 2.158779 1.089449 2.157388 9 H 3.398285 3.882919 3.415468 2.157388 1.089449 10 H 2.158827 3.428670 3.907660 3.414657 2.165152 11 C 1.491182 2.457774 3.755360 4.280412 3.817224 12 H 2.162248 3.155387 4.394557 4.836042 4.265899 13 H 2.164167 3.283492 4.483663 4.827413 4.160786 14 C 2.457774 1.491182 2.554465 3.817224 4.280412 15 H 3.283492 2.164167 2.828127 4.160786 4.827413 16 H 3.155387 2.162248 2.971226 4.265899 4.836042 17 S 2.594484 2.594484 3.950040 4.942650 4.942650 18 O 3.657206 3.657205 4.982989 6.022141 6.022141 19 O 3.395176 3.395176 4.603869 5.549773 5.549773 6 7 8 9 10 6 C 0.000000 7 H 3.907660 0.000000 8 H 3.415468 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996023 4.312492 2.486757 0.000000 11 C 2.554465 4.616341 5.369455 4.706685 2.807621 12 H 2.971226 5.258006 5.909649 5.067960 3.011339 13 H 2.828127 5.390561 5.897496 4.910409 2.758106 14 C 3.755360 2.807621 4.706685 5.369455 4.616342 15 H 4.483663 2.758106 4.910408 5.897496 5.390560 16 H 4.394557 3.011339 5.067960 5.909649 5.258006 17 S 3.950040 4.460699 5.964600 5.964600 4.460699 18 O 4.982989 5.398104 7.032439 7.032439 5.398104 19 O 4.603869 5.048942 6.522669 6.522669 5.048942 11 12 13 14 15 11 C 0.000000 12 H 1.109493 0.000000 13 H 1.109091 1.749580 0.000000 14 C 2.687712 3.350468 3.573525 0.000000 15 H 3.573525 4.362049 4.293614 1.109091 0.000000 16 H 3.350468 3.718650 4.362050 1.109493 1.749580 17 S 1.780632 2.430871 2.430975 1.780632 2.430975 18 O 2.644769 2.715405 3.330584 2.644769 3.330584 19 O 2.638975 3.496952 2.741906 2.638975 2.741906 16 17 18 19 16 H 0.000000 17 S 2.430871 0.000000 18 O 2.715406 1.446494 0.000000 19 O 3.496951 1.445774 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212394 0.6815190 0.6055116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802459366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665643492 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000055036 0.000009367 0.000266782 2 6 -0.000055036 -0.000009367 0.000266796 3 6 -0.000055348 0.000021866 -0.000068515 4 6 -0.000048597 -0.000009299 -0.000429299 5 6 -0.000048597 0.000009299 -0.000429289 6 6 -0.000055349 -0.000021866 -0.000068522 7 1 -0.000004379 0.000001935 -0.000006088 8 1 0.000005817 0.000003388 -0.000060709 9 1 0.000005818 -0.000003388 -0.000060707 10 1 -0.000004379 -0.000001935 -0.000006090 11 6 -0.000051642 0.000033760 0.000528883 12 1 -0.000010476 0.000022364 0.000082405 13 1 -0.000010225 -0.000040361 0.000054389 14 6 -0.000051642 -0.000033761 0.000528886 15 1 -0.000010223 0.000040358 0.000054383 16 1 -0.000010478 -0.000022357 0.000082402 17 16 0.000156794 -0.000000005 0.000077484 18 8 -0.000595790 -0.000000002 -0.000560358 19 8 0.000898767 0.000000006 -0.000252832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898767 RMS 0.000217990 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019809899 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82943 # 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 -0.734080 0.710036 -0.172404 2 6 0 -0.734078 -0.710038 -0.172403 3 6 0 -1.938160 -1.409575 -0.157492 4 6 0 -3.146678 -0.697774 -0.135027 5 6 0 -3.146680 0.697765 -0.135028 6 6 0 -1.938163 1.409570 -0.157495 7 1 0 -1.943919 -2.497947 -0.156532 8 1 0 -4.090021 -1.242372 -0.114731 9 1 0 -4.090025 1.242361 -0.114733 10 1 0 -1.943926 2.497942 -0.156536 11 6 0 0.615201 1.344454 -0.152892 12 1 0 0.834547 1.868778 -1.105828 13 1 0 0.685027 2.140725 0.616096 14 6 0 0.615205 -1.344452 -0.152890 15 1 0 0.685032 -2.140722 0.616100 16 1 0 0.834551 -1.868778 -1.105825 17 16 0 1.740695 0.000002 0.156848 18 8 0 2.784567 0.000003 -0.844537 19 8 0 2.112924 0.000004 1.553932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412920 1.402741 0.000000 5 C 2.412920 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 H 3.428574 2.158839 1.088388 2.165113 3.414626 8 H 3.882984 3.398391 2.158771 1.089448 2.157415 9 H 3.398391 3.882984 3.415423 2.157415 1.089448 10 H 2.158839 3.428574 3.907521 3.414626 2.165113 11 C 1.491116 2.458022 3.755575 4.280508 3.817103 12 H 2.162072 3.159456 4.397140 4.835266 4.261911 13 H 2.163901 3.280616 4.481537 4.827341 4.162727 14 C 2.458022 1.491116 2.554199 3.817103 4.280508 15 H 3.280616 2.163901 2.830929 4.162727 4.827341 16 H 3.159456 2.162072 2.966164 4.261911 4.835266 17 S 2.595586 2.595586 3.952175 4.945553 4.945553 18 O 3.651957 3.651957 4.976253 6.014147 6.014147 19 O 3.404382 3.404382 4.618134 5.568024 5.568024 6 7 8 9 10 6 C 0.000000 7 H 3.907521 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484733 0.000000 10 H 1.088388 4.995889 4.312473 2.486759 0.000000 11 C 2.554199 4.616617 5.369566 4.706488 2.807077 12 H 2.966164 5.262065 5.908714 5.062220 3.002817 13 H 2.830929 5.387540 5.897503 4.913480 2.763323 14 C 3.755575 2.807077 4.706488 5.369566 4.616617 15 H 4.481537 2.763323 4.913480 5.897503 5.387540 16 H 4.397140 3.002817 5.062220 5.908714 5.262065 17 S 3.952175 4.462549 5.967788 5.967788 4.462549 18 O 4.976253 5.391817 7.023965 7.023965 5.391817 19 O 4.618134 5.061959 6.542512 6.542512 5.061959 11 12 13 14 15 11 C 0.000000 12 H 1.109557 0.000000 13 H 1.109174 1.749667 0.000000 14 C 2.688906 3.358728 3.569688 0.000000 15 H 3.569688 4.366175 4.281447 1.109174 0.000000 16 H 3.358728 3.737557 4.366175 1.109557 1.749667 17 S 1.780512 2.430592 2.430645 1.780512 2.430645 18 O 2.644252 2.713517 3.335298 2.644252 3.335298 19 O 2.638933 3.492977 2.738816 2.638933 2.738816 16 17 18 19 16 H 0.000000 17 S 2.430592 0.000000 18 O 2.713517 1.446527 0.000000 19 O 3.492977 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219486 0.6808913 0.6049026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439602687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775963224 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000051394 0.000009681 0.000249266 2 6 -0.000051393 -0.000009680 0.000249247 3 6 -0.000048918 0.000021463 -0.000064600 4 6 -0.000039242 -0.000009195 -0.000401728 5 6 -0.000039243 0.000009193 -0.000401737 6 6 -0.000048916 -0.000021463 -0.000064591 7 1 -0.000003859 0.000001903 -0.000005734 8 1 0.000006748 0.000003369 -0.000056720 9 1 0.000006748 -0.000003370 -0.000056722 10 1 -0.000003859 -0.000001903 -0.000005729 11 6 -0.000047380 0.000030971 0.000497401 12 1 -0.000010015 0.000019750 0.000079277 13 1 -0.000009605 -0.000039591 0.000049642 14 6 -0.000047381 -0.000030968 0.000497398 15 1 -0.000009607 0.000039595 0.000049650 16 1 -0.000010012 -0.000019758 0.000079281 17 16 0.000143301 0.000000007 0.000072668 18 8 -0.000571814 0.000000001 -0.000515613 19 8 0.000835840 -0.000000007 -0.000250656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835840 RMS 0.000204321 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021283336 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07374 # 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 -0.735015 0.709986 -0.166257 2 6 0 -0.735013 -0.709988 -0.166255 3 6 0 -1.939256 -1.409507 -0.159096 4 6 0 -3.147900 -0.697787 -0.144924 5 6 0 -3.147902 0.697779 -0.144925 6 6 0 -1.939260 1.409501 -0.159099 7 1 0 -1.944973 -2.497884 -0.158233 8 1 0 -4.091361 -1.242387 -0.131282 9 1 0 -4.091364 1.242376 -0.131284 10 1 0 -1.944980 2.497878 -0.158237 11 6 0 0.613804 1.345021 -0.140606 12 1 0 0.832819 1.878203 -1.088760 13 1 0 0.682443 2.134501 0.635573 14 6 0 0.613807 -1.345020 -0.140603 15 1 0 0.682448 -2.134498 0.635578 16 1 0 0.832824 -1.878203 -1.088756 17 16 0 1.741601 0.000002 0.157420 18 8 0 2.774842 0.000003 -0.854973 19 8 0 2.128662 0.000004 1.550517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 H 3.428482 2.158851 1.088392 2.165077 3.414597 8 H 3.883045 3.398491 2.158764 1.089447 2.157440 9 H 3.398491 3.883045 3.415381 2.157440 1.089447 10 H 2.158851 3.428482 3.907389 3.414597 2.165077 11 C 1.491053 2.458257 3.755779 4.280596 3.816984 12 H 2.161909 3.163518 4.399740 4.834530 4.257977 13 H 2.163645 3.277686 4.479374 4.827272 4.164719 14 C 2.458257 1.491053 2.553944 3.816984 4.280596 15 H 3.277686 2.163645 2.833805 4.164719 4.827272 16 H 3.163518 2.161909 2.961144 4.257977 4.834530 17 S 2.596627 2.596627 3.954189 4.948287 4.948287 18 O 3.646574 3.646574 4.969273 6.005826 6.005826 19 O 3.413507 3.413507 4.632219 5.586012 5.586012 6 7 8 9 10 6 C 0.000000 7 H 3.907389 0.000000 8 H 3.415381 2.486761 0.000000 9 H 2.158764 4.312455 2.484763 0.000000 10 H 1.088392 4.995762 4.312455 2.486761 0.000000 11 C 2.553944 4.616878 5.369669 4.706297 2.806557 12 H 2.961144 5.266132 5.907825 5.056542 2.994334 13 H 2.833805 5.384462 5.897511 4.916624 2.768669 14 C 3.755779 2.806557 4.706297 5.369669 4.616878 15 H 4.479374 2.768669 4.916624 5.897511 5.384462 16 H 4.399740 2.994334 5.056542 5.907825 5.266133 17 S 3.954188 4.464292 5.970790 5.970790 4.464292 18 O 4.969274 5.385308 7.015127 7.015127 5.385308 19 O 4.632219 5.074817 6.562063 6.562063 5.074817 11 12 13 14 15 11 C 0.000000 12 H 1.109616 0.000000 13 H 1.109254 1.749751 0.000000 14 C 2.690041 3.366918 3.565701 0.000000 15 H 3.565701 4.370094 4.268999 1.109254 0.000000 16 H 3.366918 3.756406 4.370094 1.109616 1.749751 17 S 1.780399 2.430327 2.430336 1.780399 2.430336 18 O 2.643763 2.711779 3.340052 2.643763 3.340052 19 O 2.638894 3.488929 2.735827 2.638894 2.735826 16 17 18 19 16 H 0.000000 17 S 2.430327 0.000000 18 O 2.711779 1.446557 0.000000 19 O 3.488928 1.445868 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226095 0.6803005 0.6043293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097831723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879208440 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000047904 0.000009997 0.000232135 2 6 -0.000047905 -0.000009998 0.000232151 3 6 -0.000042905 0.000021087 -0.000060648 4 6 -0.000030676 -0.000009080 -0.000374714 5 6 -0.000030675 0.000009080 -0.000374710 6 6 -0.000042906 -0.000021088 -0.000060661 7 1 -0.000003376 0.000001873 -0.000005370 8 1 0.000007594 0.000003350 -0.000052818 9 1 0.000007595 -0.000003350 -0.000052818 10 1 -0.000003377 -0.000001873 -0.000005377 11 6 -0.000043229 0.000028311 0.000466187 12 1 -0.000009568 0.000017186 0.000076128 13 1 -0.000008996 -0.000038768 0.000044960 14 6 -0.000043229 -0.000028313 0.000466187 15 1 -0.000008993 0.000038764 0.000044950 16 1 -0.000009572 -0.000017176 0.000076125 17 16 0.000130756 -0.000000008 0.000067930 18 8 -0.000546991 -0.000000002 -0.000472146 19 8 0.000774359 0.000000007 -0.000247492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774359 RMS 0.000190910 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022930254 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31804 # 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 -0.735930 0.709938 -0.160126 2 6 0 -0.735928 -0.709941 -0.160124 3 6 0 -1.940277 -1.409442 -0.160708 4 6 0 -3.148989 -0.697801 -0.154806 5 6 0 -3.148991 0.697792 -0.154807 6 6 0 -1.940280 1.409437 -0.160711 7 1 0 -1.945953 -2.497824 -0.159939 8 1 0 -4.092522 -1.242401 -0.147798 9 1 0 -4.092525 1.242390 -0.147801 10 1 0 -1.945959 2.497819 -0.159944 11 6 0 0.612417 1.345558 -0.128282 12 1 0 0.831123 1.887594 -1.071540 13 1 0 0.679866 2.128137 0.655066 14 6 0 0.612420 -1.345557 -0.128280 15 1 0 0.679871 -2.128134 0.655069 16 1 0 0.831127 -1.887594 -1.071537 17 16 0 1.742449 0.000002 0.157989 18 8 0 2.764929 0.000003 -0.865306 19 8 0 2.144308 0.000004 1.546939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818879 2.429293 1.402660 7 H 3.428395 2.158863 1.088397 2.165042 3.414570 8 H 3.883103 3.398586 2.158756 1.089446 2.157463 9 H 3.398586 3.883103 3.415341 2.157463 1.089446 10 H 2.158863 3.428395 3.907265 3.414570 2.165042 11 C 1.490994 2.458480 3.755972 4.280677 3.816869 12 H 2.161759 3.167572 4.402354 4.833835 4.254096 13 H 2.163400 3.274704 4.477175 4.827208 4.166764 14 C 2.458480 1.490994 2.553702 3.816869 4.280677 15 H 3.274704 2.163400 2.836756 4.166764 4.827209 16 H 3.167572 2.161759 2.956166 4.254096 4.833835 17 S 2.597607 2.597607 3.956080 4.950852 4.950852 18 O 3.641058 3.641058 4.962052 5.997181 5.997181 19 O 3.422549 3.422549 4.646120 5.603736 5.603736 6 7 8 9 10 6 C 0.000000 7 H 3.907265 0.000000 8 H 3.415341 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995642 4.312437 2.486763 0.000000 11 C 2.553702 4.617125 5.369763 4.706113 2.806064 12 H 2.956166 5.270205 5.906982 5.050929 2.985894 13 H 2.836756 5.381326 5.897524 4.919843 2.774142 14 C 3.755972 2.806064 4.706113 5.369763 4.617125 15 H 4.477175 2.774142 4.919843 5.897524 5.381326 16 H 4.402354 2.985895 5.050929 5.906982 5.270205 17 S 3.956080 4.465929 5.973604 5.973604 4.465929 18 O 4.962052 5.378577 7.005927 7.005927 5.378577 19 O 4.646120 5.087515 6.581318 6.581318 5.087515 11 12 13 14 15 11 C 0.000000 12 H 1.109672 0.000000 13 H 1.109330 1.749831 0.000000 14 C 2.691115 3.375032 3.561562 0.000000 15 H 3.561562 4.373801 4.256271 1.109330 0.000000 16 H 3.375032 3.775188 4.373800 1.109672 1.749831 17 S 1.780293 2.430074 2.430046 1.780293 2.430046 18 O 2.643300 2.710193 3.344843 2.643300 3.344843 19 O 2.638858 3.484808 2.732943 2.638858 2.732943 16 17 18 19 16 H 0.000000 17 S 2.430074 0.000000 18 O 2.710193 1.446582 0.000000 19 O 3.484808 1.445916 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232235 0.6797465 0.6037917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777144250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975497835 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000044521 0.000010236 0.000215436 2 6 -0.000044521 -0.000010233 0.000215432 3 6 -0.000037405 0.000020735 -0.000056722 4 6 -0.000022822 -0.000009037 -0.000348202 5 6 -0.000022823 0.000009035 -0.000348195 6 6 -0.000037404 -0.000020734 -0.000056708 7 1 -0.000002930 0.000001845 -0.000005021 8 1 0.000008357 0.000003333 -0.000048998 9 1 0.000008357 -0.000003334 -0.000048994 10 1 -0.000002930 -0.000001845 -0.000005014 11 6 -0.000039188 0.000025809 0.000435239 12 1 -0.000009148 0.000014639 0.000072941 13 1 -0.000008388 -0.000037879 0.000040310 14 6 -0.000039187 -0.000025805 0.000435241 15 1 -0.000008390 0.000037882 0.000040321 16 1 -0.000009146 -0.000014649 0.000072943 17 16 0.000119083 0.000000008 0.000063308 18 8 -0.000521290 -0.000000004 -0.000429963 19 8 0.000714294 -0.000000002 -0.000243353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714294 RMS 0.000177745 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 13 Maximum DWI gradient std dev = 0.024781031 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56235 # 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 -0.736823 0.709894 -0.154010 2 6 0 -0.736821 -0.709896 -0.154009 3 6 0 -1.941222 -1.409382 -0.162326 4 6 0 -3.149946 -0.697813 -0.164674 5 6 0 -3.149948 0.697805 -0.164675 6 6 0 -1.941226 1.409377 -0.162328 7 1 0 -1.946859 -2.497768 -0.161651 8 1 0 -4.093503 -1.242414 -0.164282 9 1 0 -4.093506 1.242403 -0.164284 10 1 0 -1.946865 2.497762 -0.161655 11 6 0 0.611040 1.346064 -0.115924 12 1 0 0.829456 1.896946 -1.054173 13 1 0 0.677297 2.121634 0.674566 14 6 0 0.611044 -1.346063 -0.115922 15 1 0 0.677302 -2.121631 0.674570 16 1 0 0.829460 -1.896946 -1.054169 17 16 0 1.743237 0.000002 0.158555 18 8 0 2.754832 0.000003 -0.875533 19 8 0 2.159860 0.000004 1.543197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 H 3.428314 2.158873 1.088400 2.165009 3.414545 8 H 3.883157 3.398675 2.158749 1.089445 2.157485 9 H 3.398675 3.883157 3.415303 2.157485 1.089445 10 H 2.158873 3.428314 3.907148 3.414545 2.165009 11 C 1.490939 2.458690 3.756152 4.280751 3.816759 12 H 2.161623 3.171615 4.404980 4.833179 4.250270 13 H 2.163165 3.271671 4.474941 4.827152 4.168863 14 C 2.458690 1.490939 2.553473 3.816759 4.280751 15 H 3.271670 2.163165 2.839782 4.168863 4.827151 16 H 3.171616 2.161623 2.951234 4.250270 4.833179 17 S 2.598527 2.598527 3.957849 4.953248 4.953248 18 O 3.635409 3.635409 4.954589 5.988211 5.988211 19 O 3.431505 3.431505 4.659834 5.621193 5.621193 6 7 8 9 10 6 C 0.000000 7 H 3.907148 0.000000 8 H 3.415303 2.486765 0.000000 9 H 2.158749 4.312421 2.484817 0.000000 10 H 1.088400 4.995530 4.312421 2.486765 0.000000 11 C 2.553473 4.617357 5.369850 4.705937 2.805598 12 H 2.951234 5.274280 5.906184 5.045382 2.977503 13 H 2.839782 5.378134 5.897543 4.923137 2.779742 14 C 3.756152 2.805598 4.705937 5.369849 4.617357 15 H 4.474941 2.779742 4.923137 5.897543 5.378133 16 H 4.404980 2.977503 5.045382 5.906184 5.274280 17 S 3.957849 4.467460 5.976233 5.976233 4.467459 18 O 4.954589 5.371627 6.996368 6.996368 5.371628 19 O 4.659834 5.100050 6.600275 6.600275 5.100050 11 12 13 14 15 11 C 0.000000 12 H 1.109723 0.000000 13 H 1.109402 1.749907 0.000000 14 C 2.692128 3.383065 3.557272 0.000000 15 H 3.557272 4.377289 4.243264 1.109402 0.000000 16 H 3.383065 3.793893 4.377290 1.109723 1.749907 17 S 1.780194 2.429835 2.429777 1.780194 2.429777 18 O 2.642864 2.708760 3.349668 2.642864 3.349668 19 O 2.638827 3.480617 2.730170 2.638827 2.730169 16 17 18 19 16 H 0.000000 17 S 2.429836 0.000000 18 O 2.708760 1.446604 0.000000 19 O 3.480617 1.445963 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237916 0.6792293 0.6032896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477504342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064943672 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000041302 0.000010489 0.000199105 2 6 -0.000041302 -0.000010491 0.000199100 3 6 -0.000032286 0.000020403 -0.000052768 4 6 -0.000015722 -0.000008963 -0.000322162 5 6 -0.000015722 0.000008963 -0.000322176 6 6 -0.000032289 -0.000020404 -0.000052777 7 1 -0.000002517 0.000001819 -0.000004661 8 1 0.000009042 0.000003318 -0.000045248 9 1 0.000009041 -0.000003317 -0.000045254 10 1 -0.000002517 -0.000001818 -0.000004668 11 6 -0.000035237 0.000023434 0.000404546 12 1 -0.000008744 0.000012150 0.000069727 13 1 -0.000007792 -0.000036938 0.000035733 14 6 -0.000035237 -0.000023437 0.000404544 15 1 -0.000007791 0.000036936 0.000035723 16 1 -0.000008746 -0.000012140 0.000069726 17 16 0.000108335 -0.000000005 0.000058789 18 8 -0.000494802 0.000000004 -0.000388963 19 8 0.000655587 -0.000000001 -0.000238318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655587 RMS 0.000164816 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026889522 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80666 # 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 -0.737695 0.709852 -0.147909 2 6 0 -0.737693 -0.709854 -0.147908 3 6 0 -1.942091 -1.409325 -0.163949 4 6 0 -3.150771 -0.697825 -0.174527 5 6 0 -3.150772 0.697817 -0.174529 6 6 0 -1.942095 1.409320 -0.163952 7 1 0 -1.947690 -2.497715 -0.163366 8 1 0 -4.094306 -1.242426 -0.180732 9 1 0 -4.094309 1.242415 -0.180735 10 1 0 -1.947696 2.497710 -0.163371 11 6 0 0.609675 1.346539 -0.103534 12 1 0 0.827818 1.906254 -1.036659 13 1 0 0.674738 2.114992 0.694069 14 6 0 0.609678 -1.346537 -0.103532 15 1 0 0.674744 -2.114990 0.694073 16 1 0 0.827822 -1.906254 -1.036656 17 16 0 1.743967 0.000002 0.159117 18 8 0 2.744551 0.000003 -0.885653 19 8 0 2.175315 0.000004 1.539293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818646 2.429212 1.402587 7 H 3.428238 2.158883 1.088404 2.164978 3.414521 8 H 3.883208 3.398758 2.158742 1.089444 2.157506 9 H 3.398758 3.883208 3.415267 2.157506 1.089444 10 H 2.158883 3.428238 3.907039 3.414521 2.164978 11 C 1.490887 2.458886 3.756321 4.280819 3.816654 12 H 2.161501 3.175646 4.407617 4.832563 4.246501 13 H 2.162941 3.268585 4.472673 4.827102 4.171017 14 C 2.458886 1.490887 2.553257 3.816654 4.280819 15 H 3.268585 2.162941 2.842884 4.171017 4.827103 16 H 3.175646 2.161500 2.946350 4.246501 4.832563 17 S 2.599384 2.599384 3.959495 4.955476 4.955476 18 O 3.629627 3.629627 4.946886 5.978920 5.978920 19 O 3.440373 3.440373 4.673359 5.638381 5.638381 6 7 8 9 10 6 C 0.000000 7 H 3.907039 0.000000 8 H 3.415267 2.486768 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995425 4.312406 2.486767 0.000000 11 C 2.553257 4.617573 5.369928 4.705770 2.805160 12 H 2.946350 5.278355 5.905430 5.039903 2.969163 13 H 2.842884 5.374885 5.897569 4.926509 2.785469 14 C 3.756321 2.805160 4.705770 5.369928 4.617573 15 H 4.472674 2.785469 4.926509 5.897569 5.374886 16 H 4.407617 2.969164 5.039903 5.905429 5.278355 17 S 3.959495 4.468884 5.978675 5.978675 4.468884 18 O 4.946885 5.364459 6.986452 6.986452 5.364459 19 O 4.673359 5.112418 6.618933 6.618933 5.112419 11 12 13 14 15 11 C 0.000000 12 H 1.109771 0.000000 13 H 1.109471 1.749979 0.000000 14 C 2.693076 3.391013 3.552828 0.000000 15 H 3.552828 4.380556 4.229982 1.109471 0.000000 16 H 3.391012 3.812508 4.380556 1.109771 1.749979 17 S 1.780102 2.429611 2.429528 1.780102 2.429528 18 O 2.642454 2.707483 3.354523 2.642454 3.354523 19 O 2.638800 3.476359 2.727510 2.638800 2.727510 16 17 18 19 16 H 0.000000 17 S 2.429611 0.000000 18 O 2.707483 1.446621 0.000000 19 O 3.476359 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243150 0.6787486 0.6028230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198910641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147651681 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000038215 0.000010708 0.000183112 2 6 -0.000038213 -0.000010705 0.000183119 3 6 -0.000027602 0.000020096 -0.000048843 4 6 -0.000009324 -0.000008913 -0.000296604 5 6 -0.000009325 0.000008911 -0.000296585 6 6 -0.000027599 -0.000020095 -0.000048841 7 1 -0.000002139 0.000001794 -0.000004311 8 1 0.000009646 0.000003302 -0.000041580 9 1 0.000009648 -0.000003303 -0.000041573 10 1 -0.000002139 -0.000001794 -0.000004305 11 6 -0.000031403 0.000021225 0.000374108 12 1 -0.000008362 0.000009677 0.000066474 13 1 -0.000007195 -0.000035932 0.000031190 14 6 -0.000031404 -0.000021220 0.000374107 15 1 -0.000007195 0.000035934 0.000031198 16 1 -0.000008359 -0.000009686 0.000066474 17 16 0.000098491 0.000000003 0.000054304 18 8 -0.000467530 -0.000000005 -0.000349130 19 8 0.000598220 0.000000004 -0.000232313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598220 RMS 0.000152111 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029303340 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05097 # 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 -0.738545 0.709814 -0.141821 2 6 0 -0.738543 -0.709816 -0.141820 3 6 0 -1.942884 -1.409273 -0.165578 4 6 0 -3.151463 -0.697836 -0.184367 5 6 0 -3.151465 0.697828 -0.184368 6 6 0 -1.942888 1.409268 -0.165580 7 1 0 -1.948447 -2.497666 -0.165085 8 1 0 -4.094931 -1.242437 -0.197152 9 1 0 -4.094934 1.242426 -0.197154 10 1 0 -1.948453 2.497661 -0.165089 11 6 0 0.608321 1.346980 -0.091114 12 1 0 0.826208 1.915513 -1.019005 13 1 0 0.672191 2.108215 0.713567 14 6 0 0.608324 -1.346979 -0.091111 15 1 0 0.672197 -2.108211 0.713572 16 1 0 0.826213 -1.915513 -1.019001 17 16 0 1.744638 0.000002 0.159676 18 8 0 2.734088 0.000003 -0.895663 19 8 0 2.190671 0.000004 1.535226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 H 3.428167 2.158893 1.088408 2.164950 3.414499 8 H 3.883255 3.398836 2.158735 1.089443 2.157526 9 H 3.398836 3.883255 3.415234 2.157526 1.089443 10 H 2.158893 3.428167 3.906938 3.414499 2.164950 11 C 1.490839 2.459070 3.756478 4.280881 3.816554 12 H 2.161392 3.179662 4.410262 4.831985 4.242788 13 H 2.162728 3.265449 4.470373 4.827063 4.173227 14 C 2.459070 1.490839 2.553055 3.816554 4.280881 15 H 3.265448 2.162728 2.846062 4.173227 4.827063 16 H 3.179662 2.161392 2.941514 4.242788 4.831985 17 S 2.600179 2.600179 3.961019 4.957535 4.957535 18 O 3.623712 3.623712 4.938942 5.969307 5.969307 19 O 3.449148 3.449148 4.686691 5.655296 5.655296 6 7 8 9 10 6 C 0.000000 7 H 3.906938 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995327 4.312392 2.486770 0.000000 11 C 2.553055 4.617774 5.370000 4.705612 2.804752 12 H 2.941515 5.282427 5.904718 5.034493 2.960880 13 H 2.846062 5.371584 5.897604 4.929958 2.791323 14 C 3.756478 2.804752 4.705612 5.370000 4.617774 15 H 4.470373 2.791323 4.929958 5.897604 5.371584 16 H 4.410262 2.960880 5.034493 5.904718 5.282427 17 S 3.961019 4.470201 5.980932 5.980932 4.470201 18 O 4.938942 5.357072 6.976179 6.976179 5.357073 19 O 4.686691 5.124618 6.637288 6.637287 5.124618 11 12 13 14 15 11 C 0.000000 12 H 1.109814 0.000000 13 H 1.109535 1.750046 0.000000 14 C 2.693959 3.398869 3.548232 0.000000 15 H 3.548232 4.383594 4.216426 1.109535 0.000000 16 H 3.398870 3.831026 4.383594 1.109814 1.750046 17 S 1.780018 2.429400 2.429300 1.780018 2.429300 18 O 2.642070 2.706363 3.359404 2.642070 3.359404 19 O 2.638780 3.472036 2.724969 2.638780 2.724969 16 17 18 19 16 H 0.000000 17 S 2.429400 0.000000 18 O 2.706363 1.446634 0.000000 19 O 3.472036 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247947 0.6783045 0.6023918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941345285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223720868 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000035304 0.000010971 0.000167454 2 6 -0.000035305 -0.000010973 0.000167444 3 6 -0.000023247 0.000019811 -0.000044908 4 6 -0.000003655 -0.000008802 -0.000271438 5 6 -0.000003654 0.000008802 -0.000271463 6 6 -0.000023249 -0.000019811 -0.000044908 7 1 -0.000001794 0.000001771 -0.000003951 8 1 0.000010179 0.000003288 -0.000037969 9 1 0.000010177 -0.000003287 -0.000037977 10 1 -0.000001795 -0.000001771 -0.000003958 11 6 -0.000027656 0.000019147 0.000343901 12 1 -0.000007993 0.000007265 0.000063189 13 1 -0.000006608 -0.000034870 0.000026717 14 6 -0.000027656 -0.000019150 0.000343900 15 1 -0.000006608 0.000034868 0.000026710 16 1 -0.000007994 -0.000007257 0.000063190 17 16 0.000089475 -0.000000001 0.000049897 18 8 -0.000439458 0.000000002 -0.000310444 19 8 0.000542144 -0.000000004 -0.000225389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542144 RMS 0.000139617 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032098306 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29528 # 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 -0.739373 0.709778 -0.135746 2 6 0 -0.739372 -0.709780 -0.135744 3 6 0 -1.943601 -1.409225 -0.167210 4 6 0 -3.152023 -0.697846 -0.194192 5 6 0 -3.152025 0.697838 -0.194194 6 6 0 -1.943605 1.409219 -0.167213 7 1 0 -1.949129 -2.497621 -0.166806 8 1 0 -4.095379 -1.242447 -0.213541 9 1 0 -4.095382 1.242436 -0.213544 10 1 0 -1.949135 2.497616 -0.166811 11 6 0 0.606978 1.347389 -0.078665 12 1 0 0.824625 1.924718 -1.001213 13 1 0 0.669657 2.101301 0.733056 14 6 0 0.606982 -1.347387 -0.078663 15 1 0 0.669663 -2.101298 0.733059 16 1 0 0.824630 -1.924717 -1.001209 17 16 0 1.745251 0.000002 0.160231 18 8 0 2.723445 0.000003 -0.905562 19 8 0 2.205925 0.000004 1.530996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 H 3.428102 2.158901 1.088411 2.164924 3.414479 8 H 3.883298 3.398907 2.158729 1.089442 2.157544 9 H 3.398907 3.883298 3.415203 2.157544 1.089442 10 H 2.158901 3.428102 3.906844 3.414479 2.164924 11 C 1.490795 2.459239 3.756622 4.280937 3.816460 12 H 2.161296 3.183661 4.412913 4.831444 4.239134 13 H 2.162527 3.262262 4.468041 4.827034 4.175495 14 C 2.459239 1.490795 2.552868 3.816460 4.280937 15 H 3.262262 2.162527 2.849315 4.175495 4.827034 16 H 3.183661 2.161296 2.936731 4.239134 4.831444 17 S 2.600912 2.600912 3.962419 4.959426 4.959426 18 O 3.617666 3.617666 4.930761 5.959376 5.959376 19 O 3.457830 3.457830 4.699829 5.671938 5.671938 6 7 8 9 10 6 C 0.000000 7 H 3.906844 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312379 2.484883 0.000000 10 H 1.088411 4.995237 4.312379 2.486772 0.000000 11 C 2.552868 4.617960 5.370065 4.705465 2.804373 12 H 2.936731 5.286495 5.904049 5.029155 2.952657 13 H 2.849315 5.368229 5.897649 4.933488 2.797302 14 C 3.756622 2.804373 4.705465 5.370065 4.617960 15 H 4.468041 2.797302 4.933488 5.897650 5.368229 16 H 4.412913 2.952657 5.029155 5.904049 5.286494 17 S 3.962419 4.471411 5.983004 5.983004 4.471411 18 O 4.930761 5.349470 6.965553 6.965553 5.349470 19 O 4.699829 5.136646 6.655338 6.655338 5.136647 11 12 13 14 15 11 C 0.000000 12 H 1.109852 0.000000 13 H 1.109596 1.750109 0.000000 14 C 2.694776 3.406631 3.543482 0.000000 15 H 3.543482 4.386401 4.202600 1.109596 0.000000 16 H 3.406631 3.849435 4.386401 1.109852 1.750109 17 S 1.779940 2.429204 2.429092 1.779940 2.429092 18 O 2.641711 2.705401 3.364308 2.641711 3.364308 19 O 2.638766 3.467650 2.722550 2.638766 2.722550 16 17 18 19 16 H 0.000000 17 S 2.429204 0.000000 18 O 2.705401 1.446644 0.000000 19 O 3.467650 1.446105 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252317 0.6778968 0.6019961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704778720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293243308 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 -0.000032520 0.000011194 0.000152088 2 6 -0.000032519 -0.000011192 0.000152096 3 6 -0.000019325 0.000019548 -0.000040996 4 6 0.000001355 -0.000008723 -0.000246723 5 6 0.000001355 0.000008723 -0.000246702 6 6 -0.000019322 -0.000019548 -0.000040997 7 1 -0.000001481 0.000001751 -0.000003602 8 1 0.000010636 0.000003274 -0.000034429 9 1 0.000010638 -0.000003275 -0.000034422 10 1 -0.000001481 -0.000001751 -0.000003597 11 6 -0.000024004 0.000017230 0.000313909 12 1 -0.000007642 0.000004877 0.000059870 13 1 -0.000006026 -0.000033747 0.000022284 14 6 -0.000024004 -0.000017226 0.000313910 15 1 -0.000006026 0.000033748 0.000022291 16 1 -0.000007641 -0.000004885 0.000059869 17 16 0.000081336 -0.000000001 0.000045630 18 8 -0.000410619 -0.000000002 -0.000272852 19 8 0.000487291 0.000000005 -0.000217628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487291 RMS 0.000127329 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035380402 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.53959 # 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 -0.740180 0.709745 -0.129681 2 6 0 -0.740178 -0.709747 -0.129680 3 6 0 -1.944241 -1.409180 -0.168845 4 6 0 -3.152452 -0.697856 -0.204004 5 6 0 -3.152454 0.697847 -0.204005 6 6 0 -1.944245 1.409175 -0.168847 7 1 0 -1.949736 -2.497580 -0.168529 8 1 0 -4.095650 -1.242456 -0.229901 9 1 0 -4.095653 1.242446 -0.229903 10 1 0 -1.949743 2.497575 -0.168533 11 6 0 0.605647 1.347763 -0.066192 12 1 0 0.823068 1.933863 -0.983287 13 1 0 0.667139 2.094255 0.752526 14 6 0 0.605651 -1.347761 -0.066189 15 1 0 0.667144 -2.094251 0.752531 16 1 0 0.823073 -1.933863 -0.983283 17 16 0 1.745805 0.000002 0.160782 18 8 0 2.712623 0.000003 -0.915348 19 8 0 2.221074 0.000004 1.526604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 H 3.428042 2.158909 1.088414 2.164900 3.414461 8 H 3.883338 3.398973 2.158723 1.089441 2.157561 9 H 3.398973 3.883338 3.415175 2.157561 1.089441 10 H 2.158909 3.428042 3.906759 3.414461 2.164900 11 C 1.490754 2.459395 3.756754 4.280988 3.816373 12 H 2.161215 3.187641 4.415569 4.830940 4.235539 13 H 2.162337 3.259026 4.465679 4.827018 4.177821 14 C 2.459395 1.490754 2.552696 3.816373 4.280988 15 H 3.259026 2.162337 2.852645 4.177821 4.827018 16 H 3.187641 2.161215 2.932000 4.235539 4.830940 17 S 2.601580 2.601580 3.963696 4.961148 4.961148 18 O 3.611489 3.611489 4.922342 5.949128 5.949128 19 O 3.466415 3.466415 4.712769 5.688303 5.688303 6 7 8 9 10 6 C 0.000000 7 H 3.906759 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995155 4.312368 2.486774 0.000000 11 C 2.552696 4.618129 5.370124 4.705329 2.804026 12 H 2.932001 5.290554 5.903421 5.023889 2.944499 13 H 2.852645 5.364823 5.897708 4.937097 2.803406 14 C 3.756754 2.804026 4.705329 5.370124 4.618129 15 H 4.465678 2.803406 4.937097 5.897708 5.364823 16 H 4.415569 2.944499 5.023889 5.903421 5.290554 17 S 3.963696 4.472515 5.984892 5.984892 4.472515 18 O 4.922342 5.341653 6.954576 6.954576 5.341653 19 O 4.712769 5.148501 6.673081 6.673081 5.148501 11 12 13 14 15 11 C 0.000000 12 H 1.109887 0.000000 13 H 1.109653 1.750168 0.000000 14 C 2.695524 3.414293 3.538580 0.000000 15 H 3.538580 4.388972 4.188506 1.109653 0.000000 16 H 3.414293 3.867725 4.388972 1.109887 1.750168 17 S 1.779869 2.429023 2.428904 1.779869 2.428904 18 O 2.641377 2.704598 3.369229 2.641377 3.369229 19 O 2.638760 3.463204 2.720257 2.638760 2.720256 16 17 18 19 16 H 0.000000 17 S 2.429023 0.000000 18 O 2.704598 1.446649 0.000000 19 O 3.463204 1.446150 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256270 0.6775255 0.6016356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489233861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356304130 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000029878 0.000011405 0.000137005 2 6 -0.000029878 -0.000011406 0.000137003 3 6 -0.000015774 0.000019307 -0.000037086 4 6 0.000005701 -0.000008640 -0.000222335 5 6 0.000005701 0.000008639 -0.000222353 6 6 -0.000015776 -0.000019308 -0.000037085 7 1 -0.000001201 0.000001732 -0.000003252 8 1 0.000011026 0.000003262 -0.000030936 9 1 0.000011025 -0.000003261 -0.000030943 10 1 -0.000001202 -0.000001731 -0.000003257 11 6 -0.000020449 0.000015466 0.000284119 12 1 -0.000007302 0.000002551 0.000056513 13 1 -0.000005454 -0.000032567 0.000017921 14 6 -0.000020449 -0.000015469 0.000284118 15 1 -0.000005453 0.000032566 0.000017914 16 1 -0.000007304 -0.000002543 0.000056513 17 16 0.000073930 0.000000003 0.000041444 18 8 -0.000380931 0.000000000 -0.000236413 19 8 0.000433668 -0.000000007 -0.000208888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433668 RMS 0.000115231 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039269785 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78390 # 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 -0.740963 0.709715 -0.123626 2 6 0 -0.740961 -0.709717 -0.123625 3 6 0 -1.944804 -1.409140 -0.170481 4 6 0 -3.152749 -0.697864 -0.213801 5 6 0 -3.152751 0.697856 -0.213802 6 6 0 -1.944808 1.409135 -0.170484 7 1 0 -1.950269 -2.497543 -0.170252 8 1 0 -4.095744 -1.242465 -0.246232 9 1 0 -4.095747 1.242454 -0.246235 10 1 0 -1.950276 2.497537 -0.170258 11 6 0 0.604328 1.348102 -0.053694 12 1 0 0.821537 1.942944 -0.965230 13 1 0 0.664636 2.087076 0.771975 14 6 0 0.604332 -1.348101 -0.053691 15 1 0 0.664641 -2.087073 0.771978 16 1 0 0.821541 -1.942944 -0.965227 17 16 0 1.746300 0.000002 0.161329 18 8 0 2.701625 0.000003 -0.925019 19 8 0 2.236115 0.000004 1.522050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 H 3.427987 2.158916 1.088416 2.164878 3.414445 8 H 3.883374 3.399032 2.158718 1.089441 2.157576 9 H 3.399032 3.883374 3.415150 2.157576 1.089441 10 H 2.158916 3.427987 3.906682 3.414445 2.164878 11 C 1.490717 2.459535 3.756874 4.281033 3.816294 12 H 2.161147 3.191600 4.418228 4.830472 4.232003 13 H 2.162159 3.255742 4.463287 4.827015 4.180207 14 C 2.459535 1.490717 2.552540 3.816294 4.281033 15 H 3.255742 2.162159 2.856051 4.180207 4.827015 16 H 3.191600 2.161147 2.927325 4.232003 4.830472 17 S 2.602185 2.602185 3.964849 4.962703 4.962703 18 O 3.605182 3.605182 4.913686 5.938564 5.938564 19 O 3.474901 3.474901 4.725509 5.704389 5.704389 6 7 8 9 10 6 C 0.000000 7 H 3.906682 0.000000 8 H 3.415150 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995080 4.312357 2.486776 0.000000 11 C 2.552540 4.618283 5.370176 4.705204 2.803710 12 H 2.927325 5.294603 5.902833 5.018697 2.936409 13 H 2.856051 5.361366 5.897780 4.940788 2.809634 14 C 3.756874 2.803710 4.705204 5.370176 4.618283 15 H 4.463287 2.809634 4.940788 5.897780 5.361367 16 H 4.418228 2.936409 5.018697 5.902833 5.294603 17 S 3.964849 4.473511 5.986594 5.986594 4.473511 18 O 4.913686 5.333622 6.943249 6.943249 5.333622 19 O 4.725510 5.160179 6.690516 6.690516 5.160179 11 12 13 14 15 11 C 0.000000 12 H 1.109917 0.000000 13 H 1.109706 1.750221 0.000000 14 C 2.696203 3.421850 3.533525 0.000000 15 H 3.533525 4.391304 4.174149 1.109706 0.000000 16 H 3.421850 3.885888 4.391303 1.109917 1.750221 17 S 1.779805 2.428857 2.428736 1.779805 2.428736 18 O 2.641067 2.703955 3.374165 2.641067 3.374165 19 O 2.638762 3.458701 2.718093 2.638762 2.718093 16 17 18 19 16 H 0.000000 17 S 2.428857 0.000000 18 O 2.703955 1.446651 0.000000 19 O 3.458701 1.446195 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259814 0.6771906 0.6013104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294679621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412981220 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 -0.000027371 0.000011609 0.000122152 2 6 -0.000027370 -0.000011607 0.000122153 3 6 -0.000012608 0.000019093 -0.000033187 4 6 0.000009404 -0.000008564 -0.000198333 5 6 0.000009404 0.000008564 -0.000198316 6 6 -0.000012606 -0.000019092 -0.000033187 7 1 -0.000000953 0.000001714 -0.000002905 8 1 0.000011343 0.000003251 -0.000027509 9 1 0.000011345 -0.000003251 -0.000027505 10 1 -0.000000952 -0.000001715 -0.000002901 11 6 -0.000016986 0.000013865 0.000254518 12 1 -0.000006979 0.000000254 0.000053118 13 1 -0.000004887 -0.000031327 0.000013598 14 6 -0.000016985 -0.000013861 0.000254516 15 1 -0.000004887 0.000031328 0.000013605 16 1 -0.000006978 -0.000000262 0.000053119 17 16 0.000067295 -0.000000006 0.000037327 18 8 -0.000350446 0.000000000 -0.000201032 19 8 0.000381217 0.000000008 -0.000199231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381217 RMS 0.000103320 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043981721 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02821 # 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 -0.741724 0.709688 -0.117580 2 6 0 -0.741723 -0.709690 -0.117578 3 6 0 -1.945290 -1.409104 -0.172119 4 6 0 -3.152915 -0.697872 -0.223584 5 6 0 -3.152916 0.697864 -0.223586 6 6 0 -1.945294 1.409099 -0.172122 7 1 0 -1.950727 -2.497509 -0.171976 8 1 0 -4.095662 -1.242472 -0.262538 9 1 0 -4.095666 1.242461 -0.262540 10 1 0 -1.950734 2.497504 -0.171981 11 6 0 0.603022 1.348406 -0.041175 12 1 0 0.820029 1.951957 -0.947048 13 1 0 0.662152 2.079767 0.791394 14 6 0 0.603025 -1.348405 -0.041172 15 1 0 0.662157 -2.079764 0.791398 16 1 0 0.820034 -1.951957 -0.947044 17 16 0 1.746736 0.000002 0.161872 18 8 0 2.690451 0.000002 -0.934575 19 8 0 2.251047 0.000004 1.517334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 H 3.427939 2.158923 1.088419 2.164858 3.414430 8 H 3.883406 3.399085 2.158713 1.089440 2.157589 9 H 3.399085 3.883406 3.415127 2.157589 1.089440 10 H 2.158923 3.427939 3.906612 3.414430 2.164858 11 C 1.490684 2.459662 3.756981 4.281073 3.816222 12 H 2.161093 3.195537 4.420887 4.830039 4.228527 13 H 2.161994 3.252409 4.460867 4.827027 4.182653 14 C 2.459662 1.490684 2.552400 3.816222 4.281073 15 H 3.252409 2.161994 2.859533 4.182653 4.827027 16 H 3.195537 2.161093 2.922707 4.228527 4.830039 17 S 2.602726 2.602726 3.965879 4.964089 4.964089 18 O 3.598745 3.598745 4.904796 5.927686 5.927686 19 O 3.483285 3.483286 4.738047 5.720195 5.720195 6 7 8 9 10 6 C 0.000000 7 H 3.906612 0.000000 8 H 3.415127 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995013 4.312348 2.486778 0.000000 11 C 2.552400 4.618421 5.370222 4.705092 2.803427 12 H 2.922707 5.298639 5.902284 5.013581 2.928392 13 H 2.859533 5.357861 5.897868 4.944561 2.815983 14 C 3.756981 2.803427 4.705092 5.370222 4.618421 15 H 4.460867 2.815984 4.944561 5.897867 5.357861 16 H 4.420887 2.928392 5.013581 5.902284 5.298639 17 S 3.965879 4.474400 5.988112 5.988112 4.474400 18 O 4.904796 5.325379 6.931574 6.931574 5.325379 19 O 4.738047 5.171678 6.707639 6.707639 5.171678 11 12 13 14 15 11 C 0.000000 12 H 1.109942 0.000000 13 H 1.109755 1.750269 0.000000 14 C 2.696811 3.429299 3.528318 0.000000 15 H 3.528318 4.393392 4.159531 1.109755 0.000000 16 H 3.429299 3.903914 4.393392 1.109942 1.750269 17 S 1.779748 2.428706 2.428589 1.779748 2.428589 18 O 2.640780 2.703472 3.379111 2.640780 3.379111 19 O 2.638774 3.454144 2.716062 2.638774 2.716062 16 17 18 19 16 H 0.000000 17 S 2.428707 0.000000 18 O 2.703472 1.446649 0.000000 19 O 3.454144 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262955 0.6768918 0.6010203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121100211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463345218 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 -0.000024993 0.000011781 0.000107526 2 6 -0.000024994 -0.000011783 0.000107527 3 6 -0.000009822 0.000018897 -0.000029306 4 6 0.000012481 -0.000008493 -0.000174611 5 6 0.000012480 0.000008492 -0.000174626 6 6 -0.000009824 -0.000018897 -0.000029309 7 1 -0.000000734 0.000001699 -0.000002556 8 1 0.000011597 0.000003241 -0.000024120 9 1 0.000011596 -0.000003241 -0.000024123 10 1 -0.000000735 -0.000001699 -0.000002560 11 6 -0.000013606 0.000012412 0.000225080 12 1 -0.000006664 -0.000001981 0.000049687 13 1 -0.000004332 -0.000030028 0.000009343 14 6 -0.000013607 -0.000012414 0.000225084 15 1 -0.000004330 0.000030027 0.000009336 16 1 -0.000006665 0.000001988 0.000049686 17 16 0.000061435 0.000000010 0.000033294 18 8 -0.000319168 -0.000000004 -0.000166676 19 8 0.000329884 -0.000000008 -0.000188676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329884 RMS 0.000091594 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049809344 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27252 # 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 -0.742463 0.709665 -0.111541 2 6 0 -0.742461 -0.709667 -0.111539 3 6 0 -1.945700 -1.409073 -0.173757 4 6 0 -3.152949 -0.697879 -0.233354 5 6 0 -3.152950 0.697871 -0.233356 6 6 0 -1.945703 1.409067 -0.173760 7 1 0 -1.951110 -2.497480 -0.173698 8 1 0 -4.095405 -1.242479 -0.278817 9 1 0 -4.095408 1.242468 -0.278819 10 1 0 -1.951117 2.497475 -0.173703 11 6 0 0.601727 1.348675 -0.028637 12 1 0 0.818546 1.960896 -0.928744 13 1 0 0.659687 2.072331 0.810778 14 6 0 0.601731 -1.348673 -0.028634 15 1 0 0.659692 -2.072328 0.810781 16 1 0 0.818551 -1.960896 -0.928740 17 16 0 1.747114 0.000002 0.162411 18 8 0 2.679105 0.000003 -0.944013 19 8 0 2.265867 0.000004 1.512457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 H 3.427896 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399132 2.158709 1.089440 2.157601 9 H 3.399132 3.883435 3.415106 2.157601 1.089440 10 H 2.158929 3.427896 3.906551 3.414417 2.164841 11 C 1.490656 2.459773 3.757075 4.281108 3.816158 12 H 2.161053 3.199449 4.423545 4.829640 4.225113 13 H 2.161840 3.249030 4.458421 4.827056 4.185159 14 C 2.459773 1.490656 2.552276 3.816158 4.281108 15 H 3.249031 2.161840 2.863091 4.185159 4.827056 16 H 3.199449 2.161053 2.918148 4.225113 4.829640 17 S 2.603203 2.603203 3.966784 4.965308 4.965308 18 O 3.592180 3.592180 4.895672 5.916496 5.916495 19 O 3.491566 3.491566 4.750380 5.735718 5.735718 6 7 8 9 10 6 C 0.000000 7 H 3.906551 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158709 4.312340 2.484947 0.000000 10 H 1.088421 4.994954 4.312340 2.486780 0.000000 11 C 2.552276 4.618542 5.370262 4.704992 2.803177 12 H 2.918148 5.302661 5.901773 5.008541 2.920451 13 H 2.863091 5.354309 5.897972 4.948416 2.822454 14 C 3.757075 2.803177 4.704992 5.370262 4.618542 15 H 4.458421 2.822454 4.948416 5.897972 5.354309 16 H 4.423545 2.920451 5.008541 5.901773 5.302660 17 S 3.966784 4.475182 5.989446 5.989446 4.475182 18 O 4.895672 5.316925 6.919554 6.919553 5.316925 19 O 4.750380 5.182996 6.724448 6.724448 5.182996 11 12 13 14 15 11 C 0.000000 12 H 1.109963 0.000000 13 H 1.109799 1.750311 0.000000 14 C 2.697348 3.436634 3.522959 0.000000 15 H 3.522959 4.395234 4.144659 1.109799 0.000000 16 H 3.436634 3.921792 4.395234 1.109963 1.750311 17 S 1.779699 2.428572 2.428461 1.779699 2.428461 18 O 2.640516 2.703149 3.384063 2.640516 3.384063 19 O 2.638796 3.449536 2.714168 2.638796 2.714168 16 17 18 19 16 H 0.000000 17 S 2.428572 0.000000 18 O 2.703149 1.446644 0.000000 19 O 3.449536 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265703 0.6766294 0.6007655 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968513581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507459421 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000022759 0.000011963 0.000093105 2 6 -0.000022758 -0.000011961 0.000093102 3 6 -0.000007394 0.000018725 -0.000025450 4 6 0.000014929 -0.000008415 -0.000151207 5 6 0.000014928 0.000008416 -0.000151193 6 6 -0.000007391 -0.000018725 -0.000025443 7 1 -0.000000545 0.000001686 -0.000002225 8 1 0.000011784 0.000003232 -0.000020775 9 1 0.000011786 -0.000003233 -0.000020774 10 1 -0.000000544 -0.000001686 -0.000002223 11 6 -0.000010323 0.000011144 0.000195791 12 1 -0.000006357 -0.000004183 0.000046214 13 1 -0.000003785 -0.000028670 0.000005131 14 6 -0.000010322 -0.000011143 0.000195790 15 1 -0.000003786 0.000028671 0.000005137 16 1 -0.000006356 0.000004176 0.000046215 17 16 0.000056257 -0.000000013 0.000029249 18 8 -0.000287047 0.000000004 -0.000133358 19 8 0.000279682 0.000000011 -0.000177088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287047 RMS 0.000080052 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057206123 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51683 # 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 -0.743178 0.709644 -0.105508 2 6 0 -0.743177 -0.709646 -0.105506 3 6 0 -1.946032 -1.409045 -0.175394 4 6 0 -3.152852 -0.697885 -0.243111 5 6 0 -3.152853 0.697877 -0.243112 6 6 0 -1.946035 1.409040 -0.175396 7 1 0 -1.951419 -2.497454 -0.175420 8 1 0 -4.094971 -1.242485 -0.295072 9 1 0 -4.094974 1.242474 -0.295074 10 1 0 -1.951425 2.497449 -0.175424 11 6 0 0.600446 1.348907 -0.016082 12 1 0 0.817085 1.969758 -0.910323 13 1 0 0.657244 2.064769 0.830120 14 6 0 0.600449 -1.348905 -0.016079 15 1 0 0.657249 -2.064766 0.830125 16 1 0 0.817090 -1.969758 -0.910318 17 16 0 1.747434 0.000002 0.162944 18 8 0 2.667587 0.000002 -0.953331 19 8 0 2.280572 0.000004 1.507420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 H 3.427859 2.158933 1.088422 2.164826 3.414406 8 H 3.883459 3.399173 2.158705 1.089439 2.157612 9 H 3.399173 3.883459 3.415089 2.157612 1.089439 10 H 2.158933 3.427859 3.906498 3.414406 2.164826 11 C 1.490631 2.459870 3.757157 4.281138 3.816102 12 H 2.161026 3.203335 4.426200 4.829274 4.221760 13 H 2.161700 3.245606 4.455950 4.827102 4.187728 14 C 2.459870 1.490631 2.552168 3.816102 4.281138 15 H 3.245606 2.161700 2.866724 4.187728 4.827102 16 H 3.203335 2.161026 2.913650 4.221760 4.829274 17 S 2.603614 2.603614 3.967565 4.966359 4.966359 18 O 3.585487 3.585487 4.886315 5.904994 5.904994 19 O 3.499741 3.499741 4.762506 5.750956 5.750956 6 7 8 9 10 6 C 0.000000 7 H 3.906498 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994903 4.312332 2.486782 0.000000 11 C 2.552168 4.618646 5.370297 4.704906 2.802960 12 H 2.913650 5.306664 5.901299 5.003579 2.912590 13 H 2.866724 5.350712 5.898096 4.952354 2.829043 14 C 3.757157 2.802960 4.704906 5.370297 4.618646 15 H 4.455950 2.829043 4.952354 5.898096 5.350711 16 H 4.426200 2.912590 5.003579 5.901299 5.306664 17 S 3.967565 4.475856 5.990597 5.990597 4.475856 18 O 4.886315 5.308262 6.907190 6.907190 5.308262 19 O 4.762505 5.194131 6.740942 6.740942 5.194130 11 12 13 14 15 11 C 0.000000 12 H 1.109980 0.000000 13 H 1.109840 1.750348 0.000000 14 C 2.697812 3.443853 3.517450 0.000000 15 H 3.517450 4.396827 4.129535 1.109840 0.000000 16 H 3.443853 3.939515 4.396827 1.109980 1.750348 17 S 1.779656 2.428454 2.428353 1.779656 2.428353 18 O 2.640275 2.702988 3.389018 2.640275 3.389018 19 O 2.638829 3.444880 2.712413 2.638829 2.712413 16 17 18 19 16 H 0.000000 17 S 2.428454 0.000000 18 O 2.702988 1.446635 0.000000 19 O 3.444880 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268060 0.6764030 0.6005457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836856625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545379566 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000020636 0.000012090 0.000078839 2 6 -0.000020637 -0.000012094 0.000078840 3 6 -0.000005354 0.000018577 -0.000021598 4 6 0.000016785 -0.000008369 -0.000128031 5 6 0.000016786 0.000008368 -0.000128044 6 6 -0.000005357 -0.000018576 -0.000021609 7 1 -0.000000384 0.000001674 -0.000001885 8 1 0.000011907 0.000003225 -0.000017468 9 1 0.000011906 -0.000003224 -0.000017470 10 1 -0.000000386 -0.000001674 -0.000001887 11 6 -0.000007106 0.000010021 0.000166635 12 1 -0.000006062 -0.000006322 0.000042702 13 1 -0.000003249 -0.000027258 0.000000984 14 6 -0.000007108 -0.000010022 0.000166637 15 1 -0.000003247 0.000027256 0.000000976 16 1 -0.000006062 0.000006330 0.000042701 17 16 0.000051862 0.000000014 0.000025365 18 8 -0.000254130 -0.000000004 -0.000100986 19 8 0.000230472 -0.000000012 -0.000164700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254130 RMS 0.000068720 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 = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066959723 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76114 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 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 -0.697454 0.732722 -0.667273 2 6 0 -0.697451 -0.732720 -0.667272 3 6 0 -1.846396 -1.414261 -0.077534 4 6 0 -2.895979 -0.725183 0.426630 5 6 0 -2.895982 0.725173 0.426631 6 6 0 -1.846403 1.414257 -0.077532 7 1 0 -1.828376 -2.504140 -0.077844 8 1 0 -3.763574 -1.231428 0.848706 9 1 0 -3.763578 1.231413 0.848710 10 1 0 -1.828388 2.504136 -0.077840 11 6 0 0.429305 1.421895 -1.023566 12 1 0 1.142254 1.089303 -1.772461 13 1 0 0.543820 2.475897 -0.798352 14 6 0 0.429318 -1.421884 -1.023559 15 1 0 0.543836 -2.475888 -0.798350 16 1 0 1.142254 -1.089291 -1.772468 17 16 0 1.775470 -0.000005 0.359258 18 8 0 3.084206 -0.000003 -0.202249 19 8 0 1.377209 0.000014 1.724203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465442 0.000000 3 C 2.505473 1.460262 0.000000 4 C 2.855805 2.455648 1.353009 0.000000 5 C 2.455648 2.855804 2.435773 1.450356 0.000000 6 C 1.460263 2.505473 2.828518 2.435773 1.353009 7 H 3.479035 2.182738 1.090028 2.135172 3.438421 8 H 3.944258 3.456589 2.137035 1.089566 2.181548 9 H 3.456590 3.944256 3.396043 2.181547 1.089565 10 H 2.182740 3.479035 3.918438 3.438421 2.135172 11 C 1.368024 2.457415 3.757336 4.215510 3.694053 12 H 2.175573 2.815267 4.251193 4.943247 4.612586 13 H 2.143969 3.442842 4.622342 4.855895 4.049427 14 C 2.457414 1.368026 2.464528 3.694055 4.215510 15 H 3.442841 2.143970 2.712902 4.049429 4.855895 16 H 2.815264 2.175572 3.451150 4.612584 4.943245 17 S 2.775970 2.775963 3.912649 4.727881 4.727884 18 O 3.879960 3.879955 5.130938 6.056731 6.056734 19 O 3.249653 3.249657 3.954500 4.524350 4.524347 6 7 8 9 10 6 C 0.000000 7 H 3.918438 0.000000 8 H 3.396043 2.494650 0.000000 9 H 2.137034 4.307884 2.462841 0.000000 10 H 1.090028 5.008276 4.307885 2.494650 0.000000 11 C 2.464526 4.626583 5.303373 4.595864 2.676345 12 H 3.451152 4.960767 6.026895 5.563985 3.701109 13 H 2.712901 5.563022 5.916985 4.776530 2.479377 14 C 3.757335 2.676348 4.595867 5.303372 4.626582 15 H 4.622342 2.479379 4.776532 5.916984 5.563023 16 H 4.251192 3.701107 5.563983 6.026892 4.960766 17 S 3.912658 4.410154 5.695346 5.695349 4.410167 18 O 5.130945 5.515401 7.036548 7.036551 5.515413 19 O 3.954493 4.449038 5.358227 5.358220 4.449027 11 12 13 14 15 11 C 0.000000 12 H 1.086167 0.000000 13 H 1.083861 1.797124 0.000000 14 C 2.843780 2.715731 3.905960 0.000000 15 H 3.905964 3.744006 4.951785 1.083862 0.000000 16 H 2.715733 2.178594 3.744007 1.086168 1.797126 17 S 2.397116 2.476244 2.997851 2.397092 2.997828 18 O 3.121675 2.724579 3.597079 3.121655 3.597058 19 O 3.235816 3.669934 3.631504 3.235814 3.631512 16 17 18 19 16 H 0.000000 17 S 2.476239 0.000000 18 O 2.724576 1.424107 0.000000 19 O 3.669945 1.421860 2.573918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899299 0.6992520 0.6531762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4181907083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= 0.014231 0.000000 -0.026969 Rot= 0.999997 0.000000 -0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376879980132E-02 A.U. after 20 cycles NFock= 19 Conv=0.73D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163689 0.000132059 -0.000143333 2 6 -0.000161939 -0.000132111 -0.000143740 3 6 0.000012618 -0.000135530 0.000078457 4 6 -0.000060968 0.000028137 0.000116482 5 6 -0.000061056 -0.000028353 0.000116796 6 6 0.000013146 0.000135324 0.000078007 7 1 -0.000014223 -0.000010607 0.000024975 8 1 -0.000000650 0.000009363 0.000013740 9 1 -0.000000887 -0.000009234 0.000013775 10 1 -0.000014200 0.000010621 0.000024962 11 6 -0.001472837 0.001538304 -0.002358604 12 1 -0.000086562 0.000108333 0.000233329 13 1 -0.000259381 0.000146652 -0.000378232 14 6 -0.001474763 -0.001538799 -0.002359558 15 1 -0.000259113 -0.000146087 -0.000377973 16 1 -0.000086413 -0.000108393 0.000233842 17 16 0.003906051 0.000000735 0.004245764 18 8 0.000432007 -0.000000131 -0.000401310 19 8 -0.000247142 -0.000000283 0.000982622 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245764 RMS 0.000988485 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 = 0.000004351 at pt 19 Maximum DWI gradient std dev = 0.055127614 at pt 20 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 -0.696141 0.734875 -0.668849 2 6 0 -0.696137 -0.734873 -0.668848 3 6 0 -1.847394 -1.414802 -0.076508 4 6 0 -2.895798 -0.725963 0.427082 5 6 0 -2.895801 0.725953 0.427083 6 6 0 -1.847401 1.414797 -0.076507 7 1 0 -1.829236 -2.504776 -0.076430 8 1 0 -3.763808 -1.231080 0.849688 9 1 0 -3.763813 1.231065 0.849691 10 1 0 -1.829248 2.504771 -0.076427 11 6 0 0.417814 1.430183 -1.036602 12 1 0 1.147615 1.088672 -1.764289 13 1 0 0.527344 2.486682 -0.821498 14 6 0 0.417823 -1.430175 -1.036598 15 1 0 0.527360 -2.486673 -0.821492 16 1 0 1.147619 -1.088662 -1.764291 17 16 0 1.783969 -0.000003 0.368524 18 8 0 3.086230 -0.000004 -0.203953 19 8 0 1.376233 0.000013 1.728682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469748 0.000000 3 C 2.509454 1.462382 0.000000 4 C 2.858951 2.457570 1.351760 0.000000 5 C 2.457570 2.858951 2.436307 1.451916 0.000000 6 C 1.462382 2.509453 2.829599 2.436307 1.351760 7 H 3.482844 2.183444 1.090125 2.134304 3.439287 8 H 3.947343 3.458725 2.136408 1.089578 2.182202 9 H 3.458725 3.947342 3.395750 2.182202 1.089578 10 H 2.183444 3.482843 3.919615 3.439287 2.134304 11 C 1.363669 2.462437 3.761235 4.215610 3.690307 12 H 2.173614 2.815090 4.252771 4.944107 4.613339 13 H 2.142206 3.449438 4.627739 4.857772 4.046857 14 C 2.462437 1.363669 2.460329 3.690307 4.215609 15 H 3.449438 2.142206 2.709864 4.046857 4.857771 16 H 2.815090 2.173614 3.453271 4.613338 4.944107 17 S 2.786958 2.786952 3.922563 4.736103 4.736105 18 O 3.881045 3.881039 5.134057 6.058868 6.058871 19 O 3.253139 3.253141 3.956284 4.524539 4.524536 6 7 8 9 10 6 C 0.000000 7 H 3.919615 0.000000 8 H 3.395751 2.494507 0.000000 9 H 2.136408 4.307760 2.462145 0.000000 10 H 1.090125 5.009547 4.307760 2.494507 0.000000 11 C 2.460329 4.631961 5.303431 4.591705 2.669450 12 H 3.453272 4.962195 6.027952 5.565546 3.703502 13 H 2.709864 5.569852 5.918497 4.773204 2.471636 14 C 3.761234 2.669450 4.591705 5.303430 4.631961 15 H 4.627738 2.471637 4.773204 5.918496 5.569851 16 H 4.252772 3.703501 5.565544 6.027952 4.962196 17 S 3.922570 4.418950 5.703061 5.703064 4.418961 18 O 5.134064 5.518329 7.039086 7.039090 5.518341 19 O 3.956278 4.450553 5.358007 5.358002 4.450544 11 12 13 14 15 11 C 0.000000 12 H 1.085711 0.000000 13 H 1.083723 1.796670 0.000000 14 C 2.860358 2.721529 3.924287 0.000000 15 H 3.924288 3.749223 4.973355 1.083723 0.000000 16 H 2.721531 2.177334 3.749225 1.085711 1.796670 17 S 2.426148 2.477711 3.029664 2.426132 3.029642 18 O 3.139934 2.716264 3.621169 3.139918 3.621146 19 O 3.257415 3.665828 3.661633 3.257417 3.661636 16 17 18 19 16 H 0.000000 17 S 2.477705 0.000000 18 O 2.716256 1.422538 0.000000 19 O 3.665834 1.419957 2.580537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745346 0.6972227 0.6516961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1101900474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000256 0.000000 -0.000268 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318188072310E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.12D-08 Max=6.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053008 0.000357994 -0.000336943 2 6 0.000052958 -0.000358041 -0.000336980 3 6 -0.000141504 -0.000160141 0.000195573 4 6 -0.000024264 -0.000083868 0.000163990 5 6 -0.000024251 0.000083884 0.000163947 6 6 -0.000141488 0.000160127 0.000195514 7 1 -0.000020854 -0.000013894 0.000035822 8 1 -0.000002409 0.000010719 0.000024765 9 1 -0.000002410 -0.000010715 0.000024762 10 1 -0.000020852 0.000013891 0.000035811 11 6 -0.002754508 0.002283072 -0.003674778 12 1 -0.000011334 0.000081954 0.000244872 13 1 -0.000407890 0.000217048 -0.000587310 14 6 -0.002754680 -0.002283274 -0.003675089 15 1 -0.000407927 -0.000217120 -0.000587341 16 1 -0.000011398 -0.000081998 0.000244919 17 16 0.006245487 0.000000601 0.006825069 18 8 0.000712152 -0.000000066 -0.000608384 19 8 -0.000337837 -0.000000173 0.001651781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825069 RMS 0.001588891 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 = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030236223 at pt 12 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48848 # 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 -0.695175 0.736693 -0.670349 2 6 0 -0.695171 -0.736691 -0.670349 3 6 0 -1.848314 -1.415249 -0.075622 4 6 0 -2.895697 -0.726590 0.427617 5 6 0 -2.895700 0.726580 0.427619 6 6 0 -1.848321 1.415244 -0.075621 7 1 0 -1.830036 -2.505300 -0.074972 8 1 0 -3.763944 -1.230764 0.850872 9 1 0 -3.763949 1.230750 0.850875 10 1 0 -1.830048 2.505296 -0.074970 11 6 0 0.406661 1.438089 -1.049811 12 1 0 1.151670 1.088957 -1.757619 13 1 0 0.509921 2.497316 -0.846050 14 6 0 0.406669 -1.438082 -1.049808 15 1 0 0.509936 -2.497307 -0.846044 16 1 0 1.151673 -1.088948 -1.757621 17 16 0 1.792545 -0.000002 0.377933 18 8 0 3.088249 -0.000004 -0.205588 19 8 0 1.375388 0.000012 1.733370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473384 0.000000 3 C 2.512824 1.464199 0.000000 4 C 2.861647 2.459257 1.350745 0.000000 5 C 2.459257 2.861646 2.436739 1.453170 0.000000 6 C 1.464199 2.512824 2.830493 2.436739 1.350745 7 H 3.486102 2.184118 1.090205 2.133551 3.439954 8 H 3.949981 3.460576 2.135899 1.089583 2.182702 9 H 3.460577 3.949980 3.395492 2.182702 1.089583 10 H 2.184118 3.486101 3.920587 3.439954 2.133551 11 C 1.360143 2.467326 3.765036 4.215945 3.687090 12 H 2.171884 2.815309 4.254416 4.944961 4.613868 13 H 2.140776 3.455708 4.632817 4.859427 4.044254 14 C 2.467326 1.360144 2.456524 3.687089 4.215945 15 H 3.455708 2.140776 2.706611 4.044254 4.859426 16 H 2.815310 2.171884 3.454781 4.613867 4.944961 17 S 2.798279 2.798274 3.932491 4.744471 4.744473 18 O 3.882400 3.882394 5.137068 6.061063 6.061066 19 O 3.256961 3.256964 3.958241 4.524943 4.524940 6 7 8 9 10 6 C 0.000000 7 H 3.920587 0.000000 8 H 3.395492 2.494319 0.000000 9 H 2.135899 4.307584 2.461514 0.000000 10 H 1.090205 5.010596 4.307584 2.494319 0.000000 11 C 2.456524 4.637181 5.303708 4.587983 2.663102 12 H 3.454782 4.963925 6.028979 5.566655 3.705127 13 H 2.706611 5.576390 5.919802 4.769666 2.463754 14 C 3.765036 2.663102 4.587982 5.303708 4.637181 15 H 4.632817 2.463754 4.769665 5.919801 5.576390 16 H 4.254417 3.705125 5.566654 6.028979 4.963926 17 S 3.932498 4.427723 5.710781 5.710784 4.427733 18 O 5.137075 5.521151 7.041551 7.041555 5.521163 19 O 3.958235 4.452127 5.357831 5.357826 4.452118 11 12 13 14 15 11 C 0.000000 12 H 1.085322 0.000000 13 H 1.083578 1.796183 0.000000 14 C 2.876171 2.727993 3.942022 0.000000 15 H 3.942022 3.755540 4.994623 1.083579 0.000000 16 H 2.727994 2.177904 3.755541 1.085322 1.796184 17 S 2.455043 2.481357 3.062655 2.455030 3.062636 18 O 3.157806 2.710161 3.646172 3.157792 3.646150 19 O 3.279115 3.663721 3.693096 3.279118 3.693100 16 17 18 19 16 H 0.000000 17 S 2.481352 0.000000 18 O 2.710153 1.421037 0.000000 19 O 3.663727 1.418178 2.587170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593106 0.6951141 0.6502244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7982206500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238140401575E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-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 0.000081069 0.000411647 -0.000429305 2 6 0.000081037 -0.000411712 -0.000429344 3 6 -0.000208488 -0.000147323 0.000221213 4 6 -0.000027849 -0.000103834 0.000216490 5 6 -0.000027838 0.000103857 0.000216448 6 6 -0.000208457 0.000147305 0.000221158 7 1 -0.000022968 -0.000012955 0.000043091 8 1 -0.000000789 0.000010513 0.000036455 9 1 -0.000000788 -0.000010508 0.000036448 10 1 -0.000022964 0.000012954 0.000043081 11 6 -0.003401885 0.002600996 -0.004499473 12 1 -0.000007631 0.000089761 0.000217943 13 1 -0.000514589 0.000252972 -0.000739322 14 6 -0.003402093 -0.002601209 -0.004499726 15 1 -0.000514615 -0.000252992 -0.000739347 16 1 -0.000007634 -0.000089775 0.000217946 17 16 0.007667167 0.000000472 0.008436411 18 8 0.000876100 -0.000000040 -0.000698050 19 8 -0.000336786 -0.000000128 0.002127884 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436411 RMS 0.001946485 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 = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016386303 at pt 24 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73274 # 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 -0.694543 0.738196 -0.671805 2 6 0 -0.694539 -0.738194 -0.671805 3 6 0 -1.849179 -1.415585 -0.074874 4 6 0 -2.895674 -0.727078 0.428248 5 6 0 -2.895677 0.727068 0.428249 6 6 0 -1.849185 1.415580 -0.074873 7 1 0 -1.830776 -2.505698 -0.073499 8 1 0 -3.763976 -1.230495 0.852285 9 1 0 -3.763981 1.230481 0.852288 10 1 0 -1.830787 2.505693 -0.073497 11 6 0 0.395820 1.445487 -1.063226 12 1 0 1.154318 1.089967 -1.752678 13 1 0 0.491723 2.507581 -0.871893 14 6 0 0.395828 -1.445480 -1.063224 15 1 0 0.491737 -2.507573 -0.871889 16 1 0 1.154322 -1.089958 -1.752680 17 16 0 1.801185 -0.000002 0.387487 18 8 0 3.090269 -0.000004 -0.207106 19 8 0 1.374738 0.000012 1.738305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476390 0.000000 3 C 2.515608 1.465734 0.000000 4 C 2.863935 2.460739 1.349935 0.000000 5 C 2.460739 2.863935 2.437059 1.454147 0.000000 6 C 1.465734 2.515607 2.831165 2.437059 1.349935 7 H 3.488816 2.184736 1.090269 2.132896 3.440428 8 H 3.952216 3.462175 2.135493 1.089580 2.183072 9 H 3.462175 3.952216 3.395255 2.183072 1.089580 10 H 2.184736 3.488816 3.921322 3.440428 2.132896 11 C 1.357336 2.471954 3.768632 4.216452 3.684369 12 H 2.170326 2.815801 4.256032 4.945759 4.614174 13 H 2.139623 3.461547 4.637487 4.860849 4.041668 14 C 2.471954 1.357336 2.453117 3.684369 4.216452 15 H 3.461547 2.139623 2.703249 4.041667 4.860848 16 H 2.815801 2.170326 3.455732 4.614173 4.945759 17 S 2.809928 2.809923 3.942437 4.752977 4.752979 18 O 3.884029 3.884024 5.139990 6.063318 6.063321 19 O 3.261207 3.261209 3.960450 4.525630 4.525627 6 7 8 9 10 6 C 0.000000 7 H 3.921322 0.000000 8 H 3.395256 2.494090 0.000000 9 H 2.135493 4.307365 2.460976 0.000000 10 H 1.090269 5.011391 4.307365 2.494090 0.000000 11 C 2.453117 4.642106 5.304146 4.584688 2.657326 12 H 3.455732 4.965806 6.029925 5.567338 3.706047 13 H 2.703250 5.582508 5.920893 4.766005 2.455910 14 C 3.768632 2.657325 4.584688 5.304145 4.642106 15 H 4.637487 2.455910 4.766004 5.920892 5.582508 16 H 4.256033 3.706045 5.567337 6.029925 4.965807 17 S 3.942443 4.436458 5.718494 5.718496 4.436467 18 O 5.139997 5.523860 7.043940 7.043944 5.523872 19 O 3.960445 4.453822 5.357756 5.357752 4.453813 11 12 13 14 15 11 C 0.000000 12 H 1.084923 0.000000 13 H 1.083444 1.795673 0.000000 14 C 2.890967 2.734803 3.958850 0.000000 15 H 3.958850 3.762592 5.015154 1.083444 0.000000 16 H 2.734804 2.179926 3.762594 1.084923 1.795674 17 S 2.483759 2.487323 3.096563 2.483747 3.096546 18 O 3.175286 2.706424 3.671833 3.175272 3.671813 19 O 3.300947 3.663816 3.725687 3.300951 3.725693 16 17 18 19 16 H 0.000000 17 S 2.487319 0.000000 18 O 2.706417 1.419605 0.000000 19 O 3.663822 1.416533 2.593776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442991 0.6929190 0.6487694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4835041731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146341059576E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 0.000048764 0.000396866 -0.000487217 2 6 0.000048733 -0.000396937 -0.000487252 3 6 -0.000241518 -0.000113979 0.000211579 4 6 -0.000040121 -0.000096480 0.000263987 5 6 -0.000040113 0.000096507 0.000263946 6 6 -0.000241484 0.000113963 0.000211533 7 1 -0.000022652 -0.000010060 0.000046227 8 1 0.000001734 0.000009266 0.000046636 9 1 0.000001734 -0.000009261 0.000046627 10 1 -0.000022648 0.000010059 0.000046218 11 6 -0.003696555 0.002621157 -0.004948231 12 1 -0.000020946 0.000096659 0.000166520 13 1 -0.000577164 0.000255151 -0.000832127 14 6 -0.003696722 -0.002621331 -0.004948454 15 1 -0.000577185 -0.000255167 -0.000832155 16 1 -0.000020951 -0.000096670 0.000166522 17 16 0.008398387 0.000000383 0.009317012 18 8 0.000956211 -0.000000026 -0.000692421 19 8 -0.000257503 -0.000000097 0.002441051 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317012 RMS 0.002128574 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 = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011097211 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97701 # 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 -0.694215 0.739432 -0.673280 2 6 0 -0.694211 -0.739430 -0.673279 3 6 0 -1.850009 -1.415813 -0.074243 4 6 0 -2.895715 -0.727459 0.428981 5 6 0 -2.895718 0.727449 0.428982 6 6 0 -1.850016 1.415809 -0.074242 7 1 0 -1.831458 -2.505975 -0.072038 8 1 0 -3.763910 -1.230274 0.853927 9 1 0 -3.763915 1.230260 0.853930 10 1 0 -1.831469 2.505970 -0.072036 11 6 0 0.385228 1.452300 -1.076849 12 1 0 1.155705 1.091417 -1.749408 13 1 0 0.473017 2.517263 -0.898742 14 6 0 0.385236 -1.452293 -1.076848 15 1 0 0.473030 -2.517256 -0.898739 16 1 0 1.155708 -1.091408 -1.749410 17 16 0 1.809865 -0.000002 0.397172 18 8 0 3.092284 -0.000004 -0.208464 19 8 0 1.374341 0.000012 1.743492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478862 0.000000 3 C 2.517893 1.467041 0.000000 4 C 2.865895 2.462061 1.349284 0.000000 5 C 2.462061 2.865894 2.437277 1.454909 0.000000 6 C 1.467041 2.517893 2.831622 2.437277 1.349284 7 H 3.491057 2.185292 1.090321 2.132318 3.440741 8 H 3.954128 3.463573 2.135167 1.089570 2.183349 9 H 3.463573 3.954128 3.395032 2.183349 1.089570 10 H 2.185292 3.491056 3.921828 3.440742 2.132318 11 C 1.355081 2.476235 3.771946 4.217044 3.682057 12 H 2.168905 2.816424 4.257546 4.946483 4.614313 13 H 2.138678 3.466887 4.641695 4.862039 4.039141 14 C 2.476235 1.355082 2.450075 3.682057 4.217044 15 H 3.466887 2.138679 2.699904 4.039140 4.862039 16 H 2.816424 2.168905 3.456264 4.614313 4.946483 17 S 2.821886 2.821882 3.952396 4.761585 4.761587 18 O 3.885922 3.885917 5.142839 6.065613 6.065616 19 O 3.265953 3.265956 3.962973 4.526647 4.526644 6 7 8 9 10 6 C 0.000000 7 H 3.921828 0.000000 8 H 3.395032 2.493831 0.000000 9 H 2.135167 4.307116 2.460533 0.000000 10 H 1.090321 5.011945 4.307116 2.493831 0.000000 11 C 2.450075 4.646642 5.304662 4.581768 2.652097 12 H 3.456265 4.967689 6.030772 5.567702 3.706447 13 H 2.699904 5.588109 5.921776 4.762334 2.448311 14 C 3.771946 2.652097 4.581767 5.304662 4.646642 15 H 4.641695 2.448311 4.762333 5.921775 5.588108 16 H 4.257547 3.706446 5.567701 6.030772 4.967690 17 S 3.952401 4.445142 5.726182 5.726184 4.445151 18 O 5.142847 5.526458 7.046250 7.046254 5.526470 19 O 3.962968 4.455700 5.357849 5.357845 4.455692 11 12 13 14 15 11 C 0.000000 12 H 1.084531 0.000000 13 H 1.083317 1.795197 0.000000 14 C 2.904593 2.741609 3.974519 0.000000 15 H 3.974519 3.769907 5.034518 1.083317 0.000000 16 H 2.741610 2.182825 3.769908 1.084531 1.795197 17 S 2.512272 2.495381 3.131002 2.512261 3.130987 18 O 3.192402 2.704820 3.697794 3.192389 3.697774 19 O 3.322922 3.665967 3.759034 3.322926 3.759040 16 17 18 19 16 H 0.000000 17 S 2.495377 0.000000 18 O 2.704812 1.418237 0.000000 19 O 3.665974 1.415011 2.600280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295352 0.6906397 0.6473373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1677976966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.494461567484E-03 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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 -0.000016847 0.000349925 -0.000533010 2 6 -0.000016877 -0.000349994 -0.000533045 3 6 -0.000255236 -0.000074728 0.000185865 4 6 -0.000053365 -0.000078822 0.000306020 5 6 -0.000053359 0.000078849 0.000305979 6 6 -0.000255201 0.000074712 0.000185825 7 1 -0.000021156 -0.000006568 0.000046270 8 1 0.000004500 0.000007578 0.000055055 9 1 0.000004501 -0.000007572 0.000055046 10 1 -0.000021152 0.000006567 0.000046262 11 6 -0.003761971 0.002451644 -0.005135635 12 1 -0.000042367 0.000097599 0.000107404 13 1 -0.000601911 0.000234639 -0.000875620 14 6 -0.003762110 -0.002451791 -0.005135834 15 1 -0.000601929 -0.000234653 -0.000875646 16 1 -0.000042371 -0.000097608 0.000107405 17 16 0.008638681 0.000000314 0.009674433 18 8 0.000979510 -0.000000016 -0.000618364 19 8 -0.000121342 -0.000000077 0.002631591 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674433 RMS 0.002189439 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 = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587163 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22129 # 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 -0.694184 0.740444 -0.674837 2 6 0 -0.694181 -0.740442 -0.674837 3 6 0 -1.850824 -1.415945 -0.073712 4 6 0 -2.895806 -0.727756 0.429825 5 6 0 -2.895809 0.727746 0.429826 6 6 0 -1.850831 1.415940 -0.073712 7 1 0 -1.832090 -2.506144 -0.070607 8 1 0 -3.763748 -1.230099 0.855807 9 1 0 -3.763753 1.230085 0.855809 10 1 0 -1.832102 2.506139 -0.070605 11 6 0 0.374841 1.458466 -1.090690 12 1 0 1.155932 1.093035 -1.747759 13 1 0 0.454079 2.526182 -0.926322 14 6 0 0.374848 -1.458460 -1.090689 15 1 0 0.454092 -2.526175 -0.926320 16 1 0 1.155936 -1.093027 -1.747761 17 16 0 1.818560 -0.000001 0.406977 18 8 0 3.094296 -0.000004 -0.209616 19 8 0 1.374264 0.000012 1.748940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480886 0.000000 3 C 2.519757 1.468155 0.000000 4 C 2.867582 2.463248 1.348755 0.000000 5 C 2.463249 2.867582 2.437407 1.455502 0.000000 6 C 1.468155 2.519757 2.831885 2.437407 1.348755 7 H 3.492886 2.185780 1.090364 2.131803 3.440926 8 H 3.955772 3.464805 2.134905 1.089556 2.183560 9 H 3.464806 3.955772 3.394817 2.183560 1.089556 10 H 2.185780 3.492886 3.922130 3.440926 2.131803 11 C 1.353257 2.480109 3.774926 4.217661 3.680091 12 H 2.167582 2.817041 4.258873 4.947094 4.614317 13 H 2.137899 3.471683 4.645415 4.863021 4.036739 14 C 2.480109 1.353257 2.447379 3.680091 4.217660 15 H 3.471683 2.137900 2.696700 4.036738 4.863021 16 H 2.817042 2.167582 3.456490 4.614316 4.947094 17 S 2.834160 2.834156 3.962365 4.770262 4.770264 18 O 3.888094 3.888089 5.145636 6.067935 6.067938 19 O 3.271302 3.271305 3.965878 4.528047 4.528044 6 7 8 9 10 6 C 0.000000 7 H 3.922130 0.000000 8 H 3.394817 2.493558 0.000000 9 H 2.134905 4.306852 2.460184 0.000000 10 H 1.090364 5.012283 4.306852 2.493558 0.000000 11 C 2.447380 4.650725 5.305200 4.579189 2.647412 12 H 3.456490 4.969427 6.031481 5.567823 3.706488 13 H 2.696700 5.593131 5.922474 4.758778 2.441163 14 C 3.774926 2.647411 4.579189 5.305200 4.650725 15 H 4.645415 2.441163 4.758777 5.922473 5.593131 16 H 4.258873 3.706487 5.567822 6.031481 4.969428 17 S 3.962371 4.453772 5.733825 5.733828 4.453780 18 O 5.145643 5.528955 7.048477 7.048481 5.528967 19 O 3.965873 4.457833 5.358174 5.358170 4.457825 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 H 1.083196 1.794788 0.000000 14 C 2.916926 2.748083 3.988817 0.000000 15 H 3.988817 3.777040 5.052357 1.083196 0.000000 16 H 2.748084 2.186062 3.777041 1.084151 1.794788 17 S 2.540562 2.505332 3.165611 2.540553 3.165597 18 O 3.209184 2.705157 3.723711 3.209172 3.723692 19 O 3.345061 3.670051 3.792796 3.345066 3.792803 16 17 18 19 16 H 0.000000 17 S 2.505328 0.000000 18 O 2.705149 1.416929 0.000000 19 O 3.670057 1.413600 2.606617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150355 0.6882762 0.6459316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8522119334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479997569016E-03 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099291 0.000293317 -0.000579251 2 6 -0.000099316 -0.000293381 -0.000579284 3 6 -0.000259139 -0.000038595 0.000154577 4 6 -0.000063091 -0.000059806 0.000342631 5 6 -0.000063085 0.000059833 0.000342593 6 6 -0.000259105 0.000038579 0.000154542 7 1 -0.000019193 -0.000003309 0.000044243 8 1 0.000007257 0.000005831 0.000061909 9 1 0.000007257 -0.000005826 0.000061902 10 1 -0.000019188 0.000003308 0.000044236 11 6 -0.003681562 0.002169131 -0.005139594 12 1 -0.000065100 0.000090648 0.000048693 13 1 -0.000596286 0.000200443 -0.000879600 14 6 -0.003681680 -0.002169254 -0.005139769 15 1 -0.000596302 -0.000200455 -0.000879624 16 1 -0.000065104 -0.000090654 0.000048693 17 16 0.008533742 0.000000256 0.009660444 18 8 0.000965943 -0.000000007 -0.000498005 19 8 0.000053242 -0.000000060 0.002730665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660444 RMS 0.002167626 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= -0.0001843093 Current lowest Hessian eigenvalue = 0.0000547267 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308112 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46557 # 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 -0.694464 0.741268 -0.676548 2 6 0 -0.694461 -0.741267 -0.676548 3 6 0 -1.851640 -1.415995 -0.073270 4 6 0 -2.895932 -0.727987 0.430792 5 6 0 -2.895936 0.727977 0.430793 6 6 0 -1.851646 1.415991 -0.073270 7 1 0 -1.832682 -2.506222 -0.069218 8 1 0 -3.763487 -1.229967 0.857943 9 1 0 -3.763492 1.229953 0.857945 10 1 0 -1.832693 2.506218 -0.069216 11 6 0 0.364628 1.463932 -1.104755 12 1 0 1.155081 1.094573 -1.747685 13 1 0 0.435185 2.534193 -0.954365 14 6 0 0.364635 -1.463926 -1.104755 15 1 0 0.435197 -2.534187 -0.954364 16 1 0 1.155084 -1.094565 -1.747688 17 16 0 1.827248 -0.000001 0.416888 18 8 0 3.096309 -0.000004 -0.210518 19 8 0 1.374574 0.000012 1.754667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482534 0.000000 3 C 2.521266 1.469103 0.000000 4 C 2.869037 2.464316 1.348326 0.000000 5 C 2.464317 2.869037 2.437468 1.455964 0.000000 6 C 1.469104 2.521266 2.831986 2.437468 1.348326 7 H 3.494364 2.186199 1.090399 2.131345 3.441012 8 H 3.957187 3.465892 2.134695 1.089538 2.183723 9 H 3.465892 3.957186 3.394611 2.183723 1.089538 10 H 2.186199 3.494364 3.922261 3.441012 2.131345 11 C 1.351770 2.483532 3.777537 4.218254 3.678425 12 H 2.166328 2.817525 4.259928 4.947545 4.614206 13 H 2.137258 3.475905 4.648643 4.863828 4.034531 14 C 2.483532 1.351770 2.445021 3.678425 4.218254 15 H 3.475906 2.137258 2.693752 4.034531 4.863827 16 H 2.817526 2.166328 3.456498 4.614205 4.947545 17 S 2.846773 2.846769 3.972343 4.778974 4.778976 18 O 3.890582 3.890577 5.148404 6.070271 6.070274 19 O 3.277375 3.277378 3.969242 4.529884 4.529882 6 7 8 9 10 6 C 0.000000 7 H 3.922261 0.000000 8 H 3.394611 2.493283 0.000000 9 H 2.134695 4.306584 2.459921 0.000000 10 H 1.090399 5.012440 4.306584 2.493283 0.000000 11 C 2.445022 4.654313 5.305714 4.576932 2.643278 12 H 3.456499 4.970886 6.032006 5.567763 3.706318 13 H 2.693752 5.597543 5.923023 4.755459 2.434655 14 C 3.777537 2.643278 4.576932 5.305714 4.654313 15 H 4.648643 2.434654 4.755459 5.923023 5.597543 16 H 4.259929 3.706316 5.567763 6.032006 4.970887 17 S 3.972349 4.462346 5.741399 5.741402 4.462354 18 O 5.148411 5.531369 7.050618 7.050622 5.531380 19 O 3.969237 4.460298 5.358790 5.358786 4.460289 11 12 13 14 15 11 C 0.000000 12 H 1.083790 0.000000 13 H 1.083076 1.794467 0.000000 14 C 2.927858 2.753922 4.001569 0.000000 15 H 4.001569 3.783582 5.068380 1.083076 0.000000 16 H 2.753923 2.189138 3.783583 1.083790 1.794467 17 S 2.568610 2.516999 3.200050 2.568601 3.200037 18 O 3.225655 2.707277 3.749272 3.225643 3.749254 19 O 3.367395 3.675964 3.826667 3.367400 3.826674 16 17 18 19 16 H 0.000000 17 S 2.516995 0.000000 18 O 2.707269 1.415681 0.000000 19 O 3.675971 1.412291 2.612723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008041 0.6858271 0.6445542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5374032505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142943804900E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000190015 0.000238137 -0.000631063 2 6 -0.000190040 -0.000238197 -0.000631094 3 6 -0.000258565 -0.000010447 0.000122254 4 6 -0.000067239 -0.000043112 0.000374397 5 6 -0.000067235 0.000043137 0.000374362 6 6 -0.000258534 0.000010434 0.000122225 7 1 -0.000017164 -0.000000722 0.000040935 8 1 0.000009959 0.000004273 0.000067573 9 1 0.000009959 -0.000004268 0.000067566 10 1 -0.000017160 0.000000721 0.000040929 11 6 -0.003508916 0.001828414 -0.005015039 12 1 -0.000085819 0.000076589 -0.000005278 13 1 -0.000567745 0.000159844 -0.000853458 14 6 -0.003509016 -0.001828518 -0.005015191 15 1 -0.000567758 -0.000159852 -0.000853480 16 1 -0.000085822 -0.000076595 -0.000005278 17 16 0.008190503 0.000000211 0.009386118 18 8 0.000930138 -0.000000001 -0.000349244 19 8 0.000250470 -0.000000047 0.002762767 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386118 RMS 0.002090550 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532415 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70984 # 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 -0.695081 0.741935 -0.678485 2 6 0 -0.695078 -0.741934 -0.678485 3 6 0 -1.852473 -1.415985 -0.072911 4 6 0 -2.896079 -0.728167 0.431900 5 6 0 -2.896082 0.728158 0.431900 6 6 0 -1.852479 1.415981 -0.072910 7 1 0 -1.833243 -2.506231 -0.067882 8 1 0 -3.763116 -1.229871 0.860368 9 1 0 -3.763121 1.229858 0.860370 10 1 0 -1.833254 2.506226 -0.067881 11 6 0 0.354572 1.468653 -1.119046 12 1 0 1.153210 1.095805 -1.749152 13 1 0 0.416599 2.541188 -0.982612 14 6 0 0.354579 -1.468647 -1.119046 15 1 0 0.416611 -2.541182 -0.982610 16 1 0 1.153213 -1.095797 -1.749155 17 16 0 1.835901 -0.000001 0.426893 18 8 0 3.098328 -0.000004 -0.211123 19 8 0 1.375343 0.000012 1.760692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522477 1.469907 0.000000 4 C 2.870286 2.465268 1.347976 0.000000 5 C 2.465269 2.870286 2.437479 1.456325 0.000000 6 C 1.469908 2.522477 2.831966 2.437479 1.347977 7 H 3.495544 2.186550 1.090427 2.130942 3.441029 8 H 3.958399 3.466844 2.134527 1.089516 2.183852 9 H 3.466844 3.958399 3.394418 2.183852 1.089516 10 H 2.186550 3.495544 3.922262 3.441029 2.130942 11 C 1.350550 2.486474 3.779759 4.218789 3.677026 12 H 2.165117 2.817761 4.260634 4.947787 4.613991 13 H 2.136735 3.479541 4.651393 4.864500 4.032589 14 C 2.486474 1.350550 2.443000 3.677025 4.218789 15 H 3.479541 2.136735 2.691163 4.032589 4.864499 16 H 2.817762 2.165117 3.456365 4.613991 4.947787 17 S 2.859755 2.859751 3.982326 4.787681 4.787682 18 O 3.893437 3.893433 5.151169 6.072612 6.072615 19 O 3.284309 3.284312 3.973152 4.532215 4.532213 6 7 8 9 10 6 C 0.000000 7 H 3.922262 0.000000 8 H 3.394418 2.493021 0.000000 9 H 2.134527 4.306325 2.459729 0.000000 10 H 1.090427 5.012457 4.306326 2.493021 0.000000 11 C 2.443000 4.657379 5.306173 4.574987 2.639714 12 H 3.456366 4.971944 6.032298 5.567574 3.706066 13 H 2.691164 5.601335 5.923468 4.752497 2.428949 14 C 3.779759 2.639714 4.574987 5.306172 4.657379 15 H 4.651393 2.428948 4.752496 5.923468 5.601335 16 H 4.260634 3.706065 5.567574 6.032299 4.971945 17 S 3.982330 4.470862 5.748867 5.748870 4.470870 18 O 5.151176 5.533723 7.052665 7.052669 5.533734 19 O 3.973147 4.463178 5.359753 5.359749 4.463170 11 12 13 14 15 11 C 0.000000 12 H 1.083453 0.000000 13 H 1.082956 1.794244 0.000000 14 C 2.937300 2.758852 4.012635 0.000000 15 H 4.012635 3.789174 5.082369 1.082956 0.000000 16 H 2.758852 2.191602 3.789175 1.083453 1.794244 17 S 2.596383 2.530224 3.234001 2.596375 3.233989 18 O 3.241832 2.711055 3.774192 3.241820 3.774174 19 O 3.389951 3.683628 3.860373 3.389957 3.860381 16 17 18 19 16 H 0.000000 17 S 2.530221 0.000000 18 O 2.711047 1.414492 0.000000 19 O 3.683634 1.411075 2.618537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868378 0.6832906 0.6432056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2236975618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233407909451E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283474 0.000189230 -0.000689017 2 6 -0.000283497 -0.000189284 -0.000689044 3 6 -0.000256546 0.000007943 0.000090165 4 6 -0.000065088 -0.000029923 0.000402043 5 6 -0.000065085 0.000029946 0.000402010 6 6 -0.000256519 -0.000007954 0.000090141 7 1 -0.000015338 0.000001041 0.000036848 8 1 0.000012679 0.000003036 0.000072434 9 1 0.000012679 -0.000003032 0.000072427 10 1 -0.000015335 -0.000001041 0.000036843 11 6 -0.003279952 0.001468905 -0.004801343 12 1 -0.000102887 0.000057361 -0.000052276 13 1 -0.000523283 0.000118364 -0.000805661 14 6 -0.003280038 -0.001468992 -0.004801473 15 1 -0.000523295 -0.000118372 -0.000805680 16 1 -0.000102890 -0.000057366 -0.000052277 17 16 0.007688182 0.000000171 0.008933506 18 8 0.000882553 0.000000004 -0.000186328 19 8 0.000457135 -0.000000037 0.002746680 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933506 RMS 0.001977977 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 = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030862 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95411 # 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 -0.696068 0.742469 -0.680723 2 6 0 -0.696065 -0.742469 -0.680723 3 6 0 -1.853340 -1.415936 -0.072636 4 6 0 -2.896227 -0.728309 0.433166 5 6 0 -2.896230 0.728300 0.433167 6 6 0 -1.853346 1.415931 -0.072635 7 1 0 -1.833786 -2.506192 -0.066612 8 1 0 -3.762617 -1.229804 0.863128 9 1 0 -3.762622 1.229790 0.863130 10 1 0 -1.833797 2.506187 -0.066611 11 6 0 0.344670 1.472593 -1.133551 12 1 0 1.150370 1.096536 -1.752124 13 1 0 0.398570 2.547094 -1.010809 14 6 0 0.344676 -1.472588 -1.133551 15 1 0 0.398581 -2.547088 -1.010808 16 1 0 1.150373 -1.096528 -1.752126 17 16 0 1.844486 -0.000001 0.436971 18 8 0 3.100366 -0.000004 -0.211385 19 8 0 1.376646 0.000012 1.767040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523442 1.470582 0.000000 4 C 2.871348 2.466102 1.347694 0.000000 5 C 2.466103 2.871347 2.437458 1.456609 0.000000 6 C 1.470583 2.523442 2.831867 2.437458 1.347694 7 H 3.496474 2.186838 1.090448 2.130593 3.441003 8 H 3.959426 3.467667 2.134394 1.089493 2.183956 9 H 3.467667 3.959426 3.394242 2.183956 1.089493 10 H 2.186838 3.496474 3.922176 3.441003 2.130593 11 C 1.349544 2.488912 3.781585 4.219240 3.675868 12 H 2.163931 2.817652 4.260923 4.947777 4.613682 13 H 2.136319 3.482586 4.653694 4.865081 4.030978 14 C 2.488912 1.349544 2.441316 3.675868 4.219240 15 H 3.482586 2.136319 2.689019 4.030977 4.865081 16 H 2.817652 2.163931 3.456155 4.613682 4.947777 17 S 2.873137 2.873134 3.992303 4.796333 4.796334 18 O 3.896724 3.896720 5.153962 6.074949 6.074952 19 O 3.292254 3.292257 3.977703 4.535098 4.535096 6 7 8 9 10 6 C 0.000000 7 H 3.922176 0.000000 8 H 3.394242 2.492784 0.000000 9 H 2.134394 4.306087 2.459594 0.000000 10 H 1.090448 5.012379 4.306087 2.492784 0.000000 11 C 2.441317 4.659910 5.306551 4.573350 2.636739 12 H 3.456155 4.972503 6.032316 5.567297 3.705850 13 H 2.689019 5.604517 5.923856 4.749995 2.424179 14 C 3.781585 2.636739 4.573350 5.306551 4.659910 15 H 4.653694 2.424179 4.749994 5.923855 5.604517 16 H 4.260924 3.705849 5.567297 6.032316 4.972503 17 S 3.992308 4.479316 5.756181 5.756184 4.479323 18 O 5.153968 5.536045 7.054610 7.054614 5.536057 19 O 3.977698 4.466566 5.361112 5.361108 4.466558 11 12 13 14 15 11 C 0.000000 12 H 1.083146 0.000000 13 H 1.082831 1.794121 0.000000 14 C 2.945182 2.762639 4.021917 0.000000 15 H 4.021917 3.793512 5.094182 1.082831 0.000000 16 H 2.762640 2.193064 3.793513 1.083146 1.794121 17 S 2.623837 2.544863 3.267175 2.623830 3.267164 18 O 3.257729 2.716388 3.798222 3.257718 3.798205 19 O 3.412756 3.692977 3.893675 3.412762 3.893683 16 17 18 19 16 H 0.000000 17 S 2.544860 0.000000 18 O 2.716380 1.413365 0.000000 19 O 3.692984 1.409950 2.624000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731286 0.6806659 0.6418858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9111976747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318205394774E-02 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-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 -0.000374982 0.000148185 -0.000750839 2 6 -0.000375003 -0.000148231 -0.000750865 3 6 -0.000254819 0.000016995 0.000057893 4 6 -0.000056691 -0.000020275 0.000426275 5 6 -0.000056688 0.000020295 0.000426246 6 6 -0.000254795 -0.000017006 0.000057872 7 1 -0.000013889 0.000002000 0.000032198 8 1 0.000015514 0.000002159 0.000076797 9 1 0.000015513 -0.000002155 0.000076791 10 1 -0.000013886 -0.000002000 0.000032194 11 6 -0.003019869 0.001119020 -0.004527726 12 1 -0.000115662 0.000035413 -0.000091136 13 1 -0.000469163 0.000079920 -0.000743596 14 6 -0.003019942 -0.001119092 -0.004527834 15 1 -0.000469173 -0.000079926 -0.000743612 16 1 -0.000115666 -0.000035418 -0.000091138 17 16 0.007086483 0.000000135 0.008364513 18 8 0.000830393 0.000000009 -0.000020512 19 8 0.000662325 -0.000000027 0.002696478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364513 RMS 0.001844426 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660671 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19837 # 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 -0.697464 0.742894 -0.683337 2 6 0 -0.697460 -0.742894 -0.683337 3 6 0 -1.854260 -1.415868 -0.072456 4 6 0 -2.896357 -0.728422 0.434614 5 6 0 -2.896360 0.728413 0.434614 6 6 0 -1.854266 1.415864 -0.072455 7 1 0 -1.834330 -2.506126 -0.065432 8 1 0 -3.761963 -1.229756 0.866280 9 1 0 -3.761968 1.229742 0.866282 10 1 0 -1.834341 2.506121 -0.065431 11 6 0 0.334925 1.475735 -1.148246 12 1 0 1.146612 1.096612 -1.756553 13 1 0 0.381319 2.551880 -1.038712 14 6 0 0.334931 -1.475730 -1.148246 15 1 0 0.381330 -2.551875 -1.038712 16 1 0 1.146616 -1.096604 -1.756556 17 16 0 1.852961 -0.000001 0.447093 18 8 0 3.102434 -0.000004 -0.211256 19 8 0 1.378560 0.000012 1.773735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524205 1.471141 0.000000 4 C 2.872233 2.466814 1.347467 0.000000 5 C 2.466814 2.872232 2.437424 1.456835 0.000000 6 C 1.471141 2.524205 2.831732 2.437424 1.347467 7 H 3.497199 2.187068 1.090462 2.130300 3.440958 8 H 3.960280 3.468361 2.134290 1.089470 2.184039 9 H 3.468361 3.960280 3.394088 2.184039 1.089470 10 H 2.187068 3.497199 3.922046 3.440958 2.130300 11 C 1.348711 2.490838 3.783018 4.219590 3.674934 12 H 2.162759 2.817122 4.260748 4.947481 4.613287 13 H 2.135999 3.485052 4.655587 4.865618 4.029753 14 C 2.490838 1.348711 2.439973 3.674934 4.219590 15 H 3.485053 2.135999 2.687383 4.029752 4.865617 16 H 2.817122 2.162759 3.455919 4.613286 4.947481 17 S 2.886942 2.886939 4.002262 4.804871 4.804872 18 O 3.900510 3.900506 5.156817 6.077273 6.077275 19 O 3.301356 3.301359 3.982996 4.538587 4.538585 6 7 8 9 10 6 C 0.000000 7 H 3.922046 0.000000 8 H 3.394088 2.492584 0.000000 9 H 2.134290 4.305878 2.459498 0.000000 10 H 1.090462 5.012247 4.305878 2.492584 0.000000 11 C 2.439973 4.661906 5.306834 4.572020 2.634369 12 H 3.455919 4.972487 6.032027 5.566969 3.705765 13 H 2.687383 5.607120 5.924234 4.748039 2.420438 14 C 3.783018 2.634369 4.572020 5.306834 4.661906 15 H 4.655587 2.420437 4.748039 5.924234 5.607120 16 H 4.260748 3.705765 5.566969 6.032027 4.972488 17 S 4.002267 4.487702 5.763280 5.763282 4.487709 18 O 5.156823 5.538371 7.056438 7.056442 5.538382 19 O 3.982991 4.470562 5.362907 5.362903 4.470554 11 12 13 14 15 11 C 0.000000 12 H 1.082870 0.000000 13 H 1.082700 1.794095 0.000000 14 C 2.951465 2.765105 4.029366 0.000000 15 H 4.029366 3.796368 5.103755 1.082700 0.000000 16 H 2.765106 2.193215 3.796368 1.082871 1.794095 17 S 2.650912 2.560771 3.299310 2.650906 3.299300 18 O 3.273356 2.723187 3.821160 3.273346 3.821144 19 O 3.435827 3.703953 3.926370 3.435833 3.926379 16 17 18 19 16 H 0.000000 17 S 2.560768 0.000000 18 O 2.723180 1.412305 0.000000 19 O 3.703959 1.408913 2.629056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596658 0.6779537 0.6405938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5998643149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396735990932E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-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 -0.000460047 0.000114929 -0.000812670 2 6 -0.000460067 -0.000114971 -0.000812693 3 6 -0.000254318 0.000018507 0.000024424 4 6 -0.000042571 -0.000013768 0.000447617 5 6 -0.000042569 0.000013785 0.000447593 6 6 -0.000254298 -0.000018516 0.000024407 7 1 -0.000012957 0.000002306 0.000026997 8 1 0.000018543 0.000001620 0.000080832 9 1 0.000018542 -0.000001617 0.000080826 10 1 -0.000012954 -0.000002306 0.000026992 11 6 -0.002747123 0.000799138 -0.004216501 12 1 -0.000124040 0.000013190 -0.000121399 13 1 -0.000410816 0.000046976 -0.000673590 14 6 -0.002747187 -0.000799197 -0.004216592 15 1 -0.000410825 -0.000046980 -0.000673604 16 1 -0.000124042 -0.000013194 -0.000121400 17 16 0.006431341 0.000000107 0.007726815 18 8 0.000778190 0.000000013 0.000139508 19 8 0.000857199 -0.000000020 0.002622441 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726815 RMS 0.001700694 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005332179 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44263 # 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 -0.699299 0.743227 -0.686395 2 6 0 -0.699296 -0.743227 -0.686395 3 6 0 -1.855252 -1.415803 -0.072392 4 6 0 -2.896446 -0.728514 0.436268 5 6 0 -2.896449 0.728505 0.436269 6 6 0 -1.855258 1.415798 -0.072392 7 1 0 -1.834900 -2.506053 -0.064381 8 1 0 -3.761120 -1.229719 0.869889 9 1 0 -3.761125 1.229706 0.869889 10 1 0 -1.834911 2.506048 -0.064380 11 6 0 0.325351 1.478081 -1.163087 12 1 0 1.141998 1.095931 -1.762368 13 1 0 0.365029 2.555559 -1.066091 14 6 0 0.325357 -1.478077 -1.163088 15 1 0 0.365039 -2.555554 -1.066091 16 1 0 1.142001 -1.095923 -1.762370 17 16 0 1.861281 0.000000 0.457224 18 8 0 3.104546 -0.000004 -0.210693 19 8 0 1.381157 0.000012 1.780799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524804 1.471595 0.000000 4 C 2.872952 2.467399 1.347288 0.000000 5 C 2.467399 2.872951 2.437392 1.457019 0.000000 6 C 1.471595 2.524804 2.831601 2.437392 1.347288 7 H 3.497758 2.187248 1.090470 2.130064 3.440916 8 H 3.960970 3.468928 2.134210 1.089447 2.184107 9 H 3.468928 3.960970 3.393960 2.184107 1.089447 10 H 2.187249 3.497758 3.921912 3.440916 2.130064 11 C 1.348018 2.492257 3.784073 4.219831 3.674207 12 H 2.161594 2.816128 4.260085 4.946880 4.612814 13 H 2.135769 3.486967 4.657123 4.866152 4.028951 14 C 2.492257 1.348018 2.438965 3.674207 4.219831 15 H 3.486967 2.135769 2.686292 4.028951 4.866152 16 H 2.816129 2.161594 3.455701 4.612814 4.946880 17 S 2.901176 2.901173 4.012182 4.813225 4.813227 18 O 3.904858 3.904854 5.159768 6.079571 6.079574 19 O 3.311754 3.311757 3.989134 4.542731 4.542728 6 7 8 9 10 6 C 0.000000 7 H 3.921912 0.000000 8 H 3.393960 2.492431 0.000000 9 H 2.134210 4.305705 2.459425 0.000000 10 H 1.090470 5.012101 4.305705 2.492431 0.000000 11 C 2.438965 4.663386 5.307016 4.570992 2.632604 12 H 3.455701 4.971858 6.031416 5.566622 3.705884 13 H 2.686292 5.609191 5.924647 4.746688 2.417769 14 C 3.784073 2.632604 4.570992 5.307016 4.663386 15 H 4.657123 2.417769 4.746688 5.924647 5.609191 16 H 4.260086 3.705883 5.566622 6.031416 4.971858 17 S 4.012186 4.496012 5.770086 5.770088 4.496019 18 O 5.159775 5.540742 7.058132 7.058136 5.540752 19 O 3.989129 4.475274 5.365166 5.365163 4.475265 11 12 13 14 15 11 C 0.000000 12 H 1.082630 0.000000 13 H 1.082562 1.794156 0.000000 14 C 2.956158 2.766145 4.034997 0.000000 15 H 4.034997 3.797606 5.111113 1.082562 0.000000 16 H 2.766145 2.191855 3.797607 1.082630 1.794156 17 S 2.677539 2.577794 3.330187 2.677533 3.330178 18 O 3.288725 2.731367 3.842858 3.288715 3.842843 19 O 3.459173 3.716486 3.958298 3.459180 3.958307 16 17 18 19 16 H 0.000000 17 S 2.577792 0.000000 18 O 2.731360 1.411319 0.000000 19 O 3.716493 1.407966 2.633649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464363 0.6751579 0.6393282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2895796877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468830235212E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-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 -0.000534556 0.000088676 -0.000869964 2 6 -0.000534572 -0.000088710 -0.000869982 3 6 -0.000255331 0.000014956 -0.000011235 4 6 -0.000023667 -0.000009704 0.000466347 5 6 -0.000023665 0.000009718 0.000466326 6 6 -0.000255312 -0.000014965 -0.000011248 7 1 -0.000012647 0.000002144 0.000021157 8 1 0.000021792 0.000001360 0.000084568 9 1 0.000021791 -0.000001357 0.000084564 10 1 -0.000012645 -0.000002145 0.000021154 11 6 -0.002475483 0.000523022 -0.003885348 12 1 -0.000128252 -0.000007121 -0.000143111 13 1 -0.000352722 0.000020765 -0.000600804 14 6 -0.002475538 -0.000523073 -0.003885424 15 1 -0.000352730 -0.000020768 -0.000600816 16 1 -0.000128255 0.000007118 -0.000143113 17 16 0.005758393 0.000000082 0.007057816 18 8 0.000728705 0.000000016 0.000286961 19 8 0.001034695 -0.000000013 0.002532153 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057816 RMS 0.001554811 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995408 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68688 # 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 -0.701596 0.743484 -0.689954 2 6 0 -0.701593 -0.743484 -0.689954 3 6 0 -1.856334 -1.415754 -0.072477 4 6 0 -2.896467 -0.728591 0.438155 5 6 0 -2.896470 0.728581 0.438155 6 6 0 -1.856340 1.415749 -0.072476 7 1 0 -1.835529 -2.505990 -0.063521 8 1 0 -3.760047 -1.229687 0.874019 9 1 0 -3.760052 1.229674 0.874020 10 1 0 -1.835540 2.505985 -0.063520 11 6 0 0.315962 1.479666 -1.178017 12 1 0 1.136603 1.094460 -1.769462 13 1 0 0.349823 2.558189 -1.092737 14 6 0 0.315967 -1.479662 -1.178018 15 1 0 0.349833 -2.558184 -1.092738 16 1 0 1.136606 -1.094452 -1.769465 17 16 0 1.869393 0.000000 0.467319 18 8 0 3.106715 -0.000004 -0.209658 19 8 0 1.384506 0.000011 1.788247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467858 2.873515 2.437376 1.457172 0.000000 6 C 1.471956 2.525274 2.831504 2.437376 1.347150 7 H 3.498186 2.187386 1.090471 2.129886 3.440890 8 H 3.961507 3.469373 2.134150 1.089425 2.184161 9 H 3.469373 3.961507 3.393860 2.184161 1.089425 10 H 2.187386 3.498186 3.921804 3.440890 2.129886 11 C 1.347439 2.493195 3.784779 4.219965 3.673671 12 H 2.160439 2.814665 4.258945 4.945982 4.612279 13 H 2.135619 3.488374 4.658356 4.866718 4.028586 14 C 2.493195 1.347439 2.438278 3.673671 4.219965 15 H 3.488374 2.135619 2.685750 4.028586 4.866718 16 H 2.814665 2.160439 3.455531 4.612278 4.945982 17 S 2.915824 2.915821 4.022037 4.821318 4.821320 18 O 3.909819 3.909815 5.162851 6.081832 6.081835 19 O 3.323560 3.323563 3.996215 4.547564 4.547562 6 7 8 9 10 6 C 0.000000 7 H 3.921804 0.000000 8 H 3.393860 2.492328 0.000000 9 H 2.134150 4.305572 2.459360 0.000000 10 H 1.090471 5.011974 4.305572 2.492328 0.000000 11 C 2.438279 4.664383 5.307099 4.570256 2.631424 12 H 3.455531 4.970618 6.030492 5.566283 3.706248 13 H 2.685751 5.610789 5.925130 4.745962 2.416159 14 C 3.784779 2.631424 4.570256 5.307099 4.664383 15 H 4.658356 2.416158 4.745962 5.925130 5.610789 16 H 4.258945 3.706247 5.566283 6.030492 4.970618 17 S 4.022041 4.504244 5.776515 5.776517 4.504251 18 O 5.162857 5.543202 7.059667 7.059671 5.543213 19 O 3.996210 4.480816 5.367904 5.367901 4.480808 11 12 13 14 15 11 C 0.000000 12 H 1.082424 0.000000 13 H 1.082419 1.794291 0.000000 14 C 2.959328 2.765746 4.038893 0.000000 15 H 4.038893 3.797206 5.116373 1.082419 0.000000 16 H 2.765747 2.188912 3.797206 1.082425 1.794291 17 S 2.703644 2.595769 3.359642 2.703639 3.359634 18 O 3.303853 2.740836 3.863241 3.303844 3.863226 19 O 3.482799 3.730492 3.989349 3.482806 3.989359 16 17 18 19 16 H 0.000000 17 S 2.595766 0.000000 18 O 2.740829 1.410413 0.000000 19 O 3.730499 1.407112 2.637731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334240 0.6722851 0.6380869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9801617307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534623284113E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-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 -0.000595067 0.000068298 -0.000918389 2 6 -0.000595083 -0.000068329 -0.000918405 3 6 -0.000257710 0.000008920 -0.000049465 4 6 -0.000001173 -0.000007430 0.000482371 5 6 -0.000001171 0.000007441 0.000482354 6 6 -0.000257695 -0.000008926 -0.000049475 7 1 -0.000013018 0.000001713 0.000014611 8 1 0.000025226 0.000001301 0.000087901 9 1 0.000025225 -0.000001299 0.000087896 10 1 -0.000013016 -0.000001713 0.000014608 11 6 -0.002215144 0.000298486 -0.003548426 12 1 -0.000128825 -0.000023813 -0.000156754 13 1 -0.000298282 0.000001491 -0.000529241 14 6 -0.002215192 -0.000298528 -0.003548490 15 1 -0.000298289 -0.000001494 -0.000529251 16 1 -0.000128827 0.000023810 -0.000156755 17 16 0.005095282 0.000000064 0.006386945 18 8 0.000683215 0.000000018 0.000416901 19 8 0.001189543 -0.000000010 0.002431064 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386945 RMS 0.001412617 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632426 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93112 # 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 -0.704360 0.743680 -0.694052 2 6 0 -0.704357 -0.743680 -0.694052 3 6 0 -1.857527 -1.415733 -0.072749 4 6 0 -2.896393 -0.728657 0.440297 5 6 0 -2.896396 0.728647 0.440297 6 6 0 -1.857533 1.415728 -0.072749 7 1 0 -1.836260 -2.505947 -0.062932 8 1 0 -3.758703 -1.229654 0.878734 9 1 0 -3.758708 1.229641 0.878734 10 1 0 -1.836270 2.505942 -0.062932 11 6 0 0.306768 1.480557 -1.192966 12 1 0 1.130523 1.092237 -1.777695 13 1 0 0.335757 2.559872 -1.118473 14 6 0 0.306774 -1.480553 -1.192968 15 1 0 0.335767 -2.559868 -1.118474 16 1 0 1.130526 -1.092229 -1.777698 17 16 0 1.877243 0.000000 0.477330 18 8 0 3.108952 -0.000004 -0.208122 19 8 0 1.388660 0.000011 1.796088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525644 1.472235 0.000000 4 C 2.873940 2.468196 1.347045 0.000000 5 C 2.468196 2.873940 2.437382 1.457304 0.000000 6 C 1.472235 2.525644 2.831461 2.437382 1.347045 7 H 3.498512 2.187488 1.090465 2.129761 3.440890 8 H 3.961907 3.469705 2.134107 1.089405 2.184203 9 H 3.469705 3.961907 3.393790 2.184203 1.089405 10 H 2.187488 3.498512 3.921745 3.440890 2.129761 11 C 1.346954 2.493696 3.785176 4.220002 3.673306 12 H 2.159298 2.812766 4.257370 4.944814 4.611698 13 H 2.135540 3.489330 4.659342 4.867338 4.028642 14 C 2.493696 1.346954 2.437887 3.673306 4.220002 15 H 3.489330 2.135540 2.685727 4.028642 4.867338 16 H 2.812767 2.159299 3.455426 4.611698 4.944814 17 S 2.930847 2.930845 4.031798 4.829069 4.829070 18 O 3.915424 3.915420 5.166095 6.084041 6.084043 19 O 3.336850 3.336854 4.004324 4.553109 4.553107 6 7 8 9 10 6 C 0.000000 7 H 3.921745 0.000000 8 H 3.393790 2.492277 0.000000 9 H 2.134107 4.305480 2.459294 0.000000 10 H 1.090465 5.011889 4.305480 2.492277 0.000000 11 C 2.437887 4.664950 5.307093 4.569792 2.630781 12 H 3.455426 4.968816 6.029288 5.565975 3.706864 13 H 2.685727 5.611982 5.925702 4.745840 2.415529 14 C 3.785176 2.630781 4.569792 5.307093 4.664950 15 H 4.659342 2.415529 4.745840 5.925702 5.611982 16 H 4.257370 3.706864 5.565975 6.029288 4.968817 17 S 4.031802 4.512400 5.782478 5.782480 4.512406 18 O 5.166101 5.545805 7.061019 7.061023 5.545816 19 O 4.004319 4.487303 5.371123 5.371119 4.487295 11 12 13 14 15 11 C 0.000000 12 H 1.082253 0.000000 13 H 1.082271 1.794486 0.000000 14 C 2.961110 2.764003 4.041216 0.000000 15 H 4.041216 3.795270 5.119740 1.082271 0.000000 16 H 2.764004 2.184466 3.795270 1.082253 1.794486 17 S 2.729163 2.614519 3.387582 2.729158 3.387574 18 O 3.318767 2.751496 3.882308 3.318758 3.882293 19 O 3.506701 3.745866 4.019472 3.506708 4.019482 16 17 18 19 16 H 0.000000 17 S 2.614517 0.000000 18 O 2.751490 1.409593 0.000000 19 O 3.745873 1.406355 2.641261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206095 0.6693456 0.6368668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6713756964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594450183445E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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 -0.000639364 0.000052675 -0.000954560 2 6 -0.000639377 -0.000052701 -0.000954574 3 6 -0.000261014 0.000002606 -0.000089707 4 6 0.000023531 -0.000006366 0.000495207 5 6 0.000023533 0.000006375 0.000495192 6 6 -0.000261000 -0.000002612 -0.000089714 7 1 -0.000014048 0.000001181 0.000007407 8 1 0.000028752 0.000001370 0.000090627 9 1 0.000028751 -0.000001368 0.000090624 10 1 -0.000014046 -0.000001181 0.000007405 11 6 -0.001973258 0.000127783 -0.003216936 12 1 -0.000126360 -0.000035862 -0.000163255 13 1 -0.000249762 -0.000011396 -0.000461757 14 6 -0.001973300 -0.000127819 -0.003216988 15 1 -0.000249767 0.000011394 -0.000461765 16 1 -0.000126363 0.000035860 -0.000163256 17 16 0.004462956 0.000000047 0.005736976 18 8 0.000641910 0.000000020 0.000526016 19 8 0.001318228 -0.000000006 0.002323058 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736976 RMS 0.001278152 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245699 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17536 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707579 0.743827 -0.698708 2 6 0 -0.707576 -0.743826 -0.698709 3 6 0 -1.858847 -1.415742 -0.073252 4 6 0 -2.896197 -0.728715 0.442713 5 6 0 -2.896200 0.728706 0.442714 6 6 0 -1.858853 1.415738 -0.073252 7 1 0 -1.837142 -2.505931 -0.062712 8 1 0 -3.757047 -1.229617 0.884077 9 1 0 -3.757052 1.229604 0.884077 10 1 0 -1.837152 2.505926 -0.062711 11 6 0 0.297777 1.480853 -1.207858 12 1 0 1.123868 1.089371 -1.786896 13 1 0 0.322813 2.560749 -1.143163 14 6 0 0.297782 -1.480849 -1.207860 15 1 0 0.322823 -2.560745 -1.143165 16 1 0 1.123871 -1.089363 -1.786899 17 16 0 1.884782 0.000000 0.487209 18 8 0 3.111268 -0.000004 -0.206071 19 8 0 1.393654 0.000011 1.804319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874243 2.437412 1.457420 0.000000 6 C 1.472444 2.525936 2.831480 2.437413 1.346968 7 H 3.498761 2.187561 1.090455 2.129683 3.440920 8 H 3.962189 3.469939 2.134077 1.089388 2.184236 9 H 3.469939 3.962189 3.393747 2.184236 1.089388 10 H 2.187561 3.498761 3.921743 3.440920 2.129683 11 C 1.346544 2.493826 3.785317 4.219958 3.673092 12 H 2.158183 2.810507 4.255439 4.943432 4.611094 13 H 2.135522 3.489908 4.660132 4.868018 4.029073 14 C 2.493826 1.346544 2.437750 3.673092 4.219958 15 H 3.489908 2.135522 2.686154 4.029073 4.868018 16 H 2.810508 2.158183 3.455390 4.611094 4.943432 17 S 2.946186 2.946184 4.041436 4.836400 4.836402 18 O 3.921679 3.921675 5.169526 6.086179 6.086182 19 O 3.351655 3.351658 4.013527 4.559368 4.559366 6 7 8 9 10 6 C 0.000000 7 H 3.921743 0.000000 8 H 3.393747 2.492272 0.000000 9 H 2.134077 4.305425 2.459221 0.000000 10 H 1.090455 5.011857 4.305425 2.492272 0.000000 11 C 2.437750 4.665156 5.307018 4.569569 2.630600 12 H 3.455390 4.966546 6.027863 5.565712 3.707706 13 H 2.686155 5.612844 5.926367 4.746256 2.415746 14 C 3.785317 2.630600 4.569568 5.307018 4.665156 15 H 4.660132 2.415746 4.746256 5.926367 5.612844 16 H 4.255439 3.707706 5.565711 6.027863 4.966547 17 S 4.041440 4.520489 5.787892 5.787894 4.520495 18 O 5.169533 5.548602 7.062161 7.062165 5.548612 19 O 4.013522 4.494841 5.374808 5.374804 4.494833 11 12 13 14 15 11 C 0.000000 12 H 1.082114 0.000000 13 H 1.082122 1.794724 0.000000 14 C 2.961702 2.761110 4.042193 0.000000 15 H 4.042193 3.792019 5.121493 1.082122 0.000000 16 H 2.761111 2.178734 3.792019 1.082114 1.794724 17 S 2.754045 2.633870 3.413985 2.754041 3.413978 18 O 3.333504 2.763241 3.900138 3.333495 3.900124 19 O 3.530872 3.762488 4.048670 3.530879 4.048681 16 17 18 19 16 H 0.000000 17 S 2.633869 0.000000 18 O 2.763235 1.408867 0.000000 19 O 3.762495 1.405698 2.644214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079701 0.6663519 0.6356639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3629445006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648761138535E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-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 -0.000666747 0.000040795 -0.000976478 2 6 -0.000666760 -0.000040817 -0.000976491 3 6 -0.000264604 -0.000002434 -0.000130468 4 6 0.000048972 -0.000006091 0.000504035 5 6 0.000048973 0.000006099 0.000504024 6 6 -0.000264591 0.000002429 -0.000130475 7 1 -0.000015622 0.000000676 -0.000000218 8 1 0.000032233 0.000001506 0.000092516 9 1 0.000032233 -0.000001505 0.000092513 10 1 -0.000015621 -0.000000676 -0.000000219 11 6 -0.001754122 0.000008170 -0.002899443 12 1 -0.000121595 -0.000042986 -0.000163862 13 1 -0.000208323 -0.000018916 -0.000400133 14 6 -0.001754157 -0.000008199 -0.002899484 15 1 -0.000208328 0.000018914 -0.000400139 16 1 -0.000121597 0.000042983 -0.000163864 17 16 0.003876482 0.000000032 0.005124817 18 8 0.000604214 0.000000022 0.000612516 19 8 0.001418960 -0.000000002 0.002210854 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124817 RMS 0.001153950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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 68 Maximum DWI gradient std dev = 0.003855030 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41961 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711222 0.743935 -0.703919 2 6 0 -0.711219 -0.743935 -0.703920 3 6 0 -1.860306 -1.415781 -0.074028 4 6 0 -2.895857 -0.728767 0.445415 5 6 0 -2.895860 0.728758 0.445415 6 6 0 -1.860312 1.415776 -0.074028 7 1 0 -1.838224 -2.505943 -0.062956 8 1 0 -3.755046 -1.229576 0.890073 9 1 0 -3.755051 1.229564 0.890073 10 1 0 -1.838234 2.505938 -0.062956 11 6 0 0.288985 1.480676 -1.222618 12 1 0 1.116756 1.086027 -1.796879 13 1 0 0.310906 2.560982 -1.166715 14 6 0 0.288990 -1.480672 -1.222620 15 1 0 0.310915 -2.560978 -1.166717 16 1 0 1.116758 -1.086020 -1.796881 17 16 0 1.891972 0.000000 0.496916 18 8 0 3.113666 -0.000003 -0.203507 19 8 0 1.399505 0.000011 1.812931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874448 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 H 3.498953 2.187611 1.090442 2.129644 3.440977 8 H 3.962376 3.470092 2.134057 1.089374 2.184260 9 H 3.470092 3.962376 3.393729 2.184260 1.089374 10 H 2.187611 3.498953 3.921797 3.440977 2.129644 11 C 1.346198 2.493662 3.785257 4.219857 3.673003 12 H 2.157102 2.807991 4.253253 4.941905 4.610489 13 H 2.135553 3.490186 4.660769 4.868751 4.029808 14 C 2.493662 1.346198 2.437816 3.673003 4.219857 15 H 3.490186 2.135553 2.686940 4.029808 4.868751 16 H 2.807991 2.157102 3.455413 4.610489 4.941905 17 S 2.961767 2.961764 4.050926 4.843249 4.843251 18 O 3.928565 3.928561 5.173161 6.088232 6.088234 19 O 3.367956 3.367960 4.023861 4.566329 4.566326 6 7 8 9 10 6 C 0.000000 7 H 3.921797 0.000000 8 H 3.393729 2.492305 0.000000 9 H 2.134057 4.305403 2.459140 0.000000 10 H 1.090442 5.011881 4.305403 2.492305 0.000000 11 C 2.437816 4.665079 5.306893 4.569545 2.630786 12 H 3.455414 4.963934 6.026290 5.565502 3.708719 13 H 2.686941 5.613445 5.927113 4.747110 2.416633 14 C 3.785258 2.630786 4.569545 5.306893 4.665079 15 H 4.660769 2.416633 4.747110 5.927113 5.613445 16 H 4.253253 3.708719 5.565502 6.026290 4.963934 17 S 4.050930 4.528528 5.792688 5.792691 4.528534 18 O 5.173167 5.551639 7.063071 7.063075 5.551649 19 O 4.023855 4.503515 5.378936 5.378932 4.503507 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081974 1.794991 0.000000 14 C 2.961348 2.757338 4.042100 0.000000 15 H 4.042100 3.787761 5.121960 1.081974 0.000000 16 H 2.757339 2.172047 3.787761 1.082002 1.794991 17 S 2.778266 2.653659 3.438904 2.778262 3.438898 18 O 3.348107 2.775959 3.916871 3.348099 3.916858 19 O 3.555303 3.780225 4.076997 3.555311 4.077008 16 17 18 19 16 H 0.000000 17 S 2.653658 0.000000 18 O 2.775953 1.408236 0.000000 19 O 3.780232 1.405141 2.646577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954821 0.6633181 0.6344737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0545851012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698057430350E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678087 0.000031787 -0.000983617 2 6 -0.000678098 -0.000031805 -0.000983626 3 6 -0.000267751 -0.000005421 -0.000169550 4 6 0.000073672 -0.000006316 0.000507897 5 6 0.000073674 0.000006323 0.000507886 6 6 -0.000267741 0.000005417 -0.000169553 7 1 -0.000017545 0.000000281 -0.000007862 8 1 0.000035505 0.000001668 0.000093349 9 1 0.000035505 -0.000001666 0.000093347 10 1 -0.000017544 -0.000000281 -0.000007864 11 6 -0.001559549 -0.000067033 -0.002602112 12 1 -0.000115232 -0.000045593 -0.000160013 13 1 -0.000174151 -0.000022281 -0.000345250 14 6 -0.001559579 0.000067008 -0.002602144 15 1 -0.000174156 0.000022279 -0.000345255 16 1 -0.000115234 0.000045591 -0.000160014 17 16 0.003345668 0.000000022 0.004562010 18 8 0.000569134 0.000000022 0.000675944 19 8 0.001491510 0.000000000 0.002096426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562010 RMS 0.001041326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 = 0.003483971 at pt 47 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66386 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715246 0.744015 -0.709660 2 6 0 -0.715243 -0.744015 -0.709661 3 6 0 -1.861913 -1.415843 -0.075109 4 6 0 -2.895355 -0.728814 0.448400 5 6 0 -2.895358 0.728805 0.448400 6 6 0 -1.861919 1.415838 -0.075108 7 1 0 -1.839549 -2.505980 -0.063748 8 1 0 -3.752678 -1.229533 0.896717 9 1 0 -3.752683 1.229520 0.896717 10 1 0 -1.839559 2.505975 -0.063748 11 6 0 0.280381 1.480158 -1.237179 12 1 0 1.109298 1.082400 -1.807460 13 1 0 0.299905 2.560741 -1.189081 14 6 0 0.280386 -1.480154 -1.237181 15 1 0 0.299915 -2.560737 -1.189084 16 1 0 1.109301 -1.082393 -1.807463 17 16 0 1.898786 0.000000 0.506418 18 8 0 3.116145 -0.000003 -0.200451 19 8 0 1.406204 0.000011 1.821902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874579 2.437536 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437536 1.346875 7 H 3.499104 2.187644 1.090426 2.129633 3.441055 8 H 3.962491 3.470185 2.134045 1.089362 2.184279 9 H 3.470185 3.962490 3.393729 2.184279 1.089362 10 H 2.187644 3.499104 3.921898 3.441055 2.129633 11 C 1.345903 2.493288 3.785056 4.219720 3.673013 12 H 2.156068 2.805335 4.250924 4.940308 4.609902 13 H 2.135620 3.490241 4.661289 4.869518 4.030762 14 C 2.493289 1.345903 2.438031 3.673013 4.219719 15 H 3.490242 2.135620 2.687978 4.030762 4.869518 16 H 2.805335 2.156068 3.455481 4.609902 4.940308 17 S 2.977510 2.977508 4.060251 4.849569 4.849571 18 O 3.936040 3.936037 5.177005 6.090181 6.090184 19 O 3.385690 3.385694 4.035329 4.573959 4.573957 6 7 8 9 10 6 C 0.000000 7 H 3.921898 0.000000 8 H 3.393730 2.492363 0.000000 9 H 2.134045 4.305408 2.459053 0.000000 10 H 1.090426 5.011955 4.305408 2.492363 0.000000 11 C 2.438031 4.664798 5.306741 4.569676 2.631233 12 H 3.455481 4.961119 6.024651 5.565346 3.709832 13 H 2.687978 5.613849 5.927914 4.748282 2.417992 14 C 3.785056 2.631233 4.569676 5.306741 4.664798 15 H 4.661289 2.417992 4.748281 5.927914 5.613849 16 H 4.250924 3.709832 5.565346 6.024651 4.961119 17 S 4.060255 4.536538 5.796820 5.796823 4.536543 18 O 5.177011 5.554954 7.063728 7.063732 5.554964 19 O 4.035324 4.513378 5.383476 5.383472 4.513370 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081830 1.795272 0.000000 14 C 2.960311 2.752998 4.041229 0.000000 15 H 4.041228 3.782849 5.121479 1.081830 0.000000 16 H 2.752998 2.164794 3.782849 1.081912 1.795272 17 S 2.801826 2.673745 3.462446 2.801822 3.462440 18 O 3.362624 2.789536 3.932685 3.362615 3.932672 19 O 3.579984 3.798945 4.104540 3.579992 4.104551 16 17 18 19 16 H 0.000000 17 S 2.673743 0.000000 18 O 2.789530 1.407703 0.000000 19 O 3.798952 1.404683 2.648360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831236 0.6602586 0.6332914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7460651027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742847019495E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 -0.000675492 0.000024937 -0.000976710 2 6 -0.000675501 -0.000024953 -0.000976716 3 6 -0.000269751 -0.000006247 -0.000204502 4 6 0.000096264 -0.000006875 0.000505917 5 6 0.000096267 0.000006880 0.000505910 6 6 -0.000269742 0.000006244 -0.000204505 7 1 -0.000019572 0.000000040 -0.000015037 8 1 0.000038395 0.000001830 0.000092978 9 1 0.000038395 -0.000001828 0.000092976 10 1 -0.000019571 -0.000000040 -0.000015037 11 6 -0.001389345 -0.000106934 -0.002328958 12 1 -0.000107920 -0.000044584 -0.000153144 13 1 -0.000146706 -0.000022700 -0.000297306 14 6 -0.001389371 0.000106913 -0.002328985 15 1 -0.000146709 0.000022699 -0.000297309 16 1 -0.000107922 0.000044582 -0.000153145 17 16 0.002875765 0.000000013 0.004055322 18 8 0.000535541 0.000000022 0.000716970 19 8 0.001536974 0.000000002 0.001981282 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055322 RMS 0.000940642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 68 Maximum DWI gradient std dev = 0.003157531 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90811 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719598 0.744073 -0.715889 2 6 0 -0.719596 -0.744074 -0.715889 3 6 0 -1.863668 -1.415920 -0.076512 4 6 0 -2.894681 -0.728857 0.451653 5 6 0 -2.894684 0.728848 0.451653 6 6 0 -1.863674 1.415915 -0.076512 7 1 0 -1.841148 -2.506037 -0.065139 8 1 0 -3.749937 -1.229488 0.903974 9 1 0 -3.749942 1.229475 0.903974 10 1 0 -1.841159 2.506032 -0.065139 11 6 0 0.271950 1.479425 -1.251489 12 1 0 1.101596 1.078683 -1.818474 13 1 0 0.289658 2.560186 -1.210258 14 6 0 0.271955 -1.479421 -1.251491 15 1 0 0.289667 -2.560182 -1.210261 16 1 0 1.101599 -1.078676 -1.818477 17 16 0 1.905216 0.000000 0.515697 18 8 0 3.118697 -0.000003 -0.196941 19 8 0 1.413721 0.000011 1.831202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437617 1.346848 7 H 3.499224 2.187663 1.090409 2.129642 3.441147 8 H 3.962556 3.470238 2.134038 1.089353 2.184292 9 H 3.470238 3.962556 3.393744 2.184292 1.089353 10 H 2.187663 3.499224 3.922033 3.441147 2.129642 11 C 1.345651 2.492785 3.784766 4.219568 3.673095 12 H 2.155089 2.802655 4.248560 4.938715 4.609351 13 H 2.135712 3.490147 4.661718 4.870294 4.031846 14 C 2.492785 1.345651 2.438338 3.673095 4.219568 15 H 3.490147 2.135712 2.689159 4.031846 4.870294 16 H 2.802655 2.155089 3.455573 4.609351 4.938715 17 S 2.993342 2.993340 4.069401 4.855341 4.855343 18 O 3.944043 3.944039 5.181051 6.092013 6.092015 19 O 3.404754 3.404758 4.047902 4.582219 4.582217 6 7 8 9 10 6 C 0.000000 7 H 3.922033 0.000000 8 H 3.393744 2.492435 0.000000 9 H 2.134038 4.305430 2.458964 0.000000 10 H 1.090409 5.012069 4.305430 2.492435 0.000000 11 C 2.438338 4.664388 5.306581 4.569914 2.631839 12 H 3.455573 4.958240 6.023018 5.565239 3.710972 13 H 2.689159 5.614111 5.928738 4.749646 2.419630 14 C 3.784766 2.631839 4.569914 5.306581 4.664388 15 H 4.661718 2.419630 4.749646 5.928738 5.614112 16 H 4.248560 3.710972 5.565239 6.023018 4.958240 17 S 4.069405 4.544539 5.800272 5.800274 4.544545 18 O 5.181057 5.558565 7.064120 7.064124 5.558575 19 O 4.047897 4.524441 5.388394 5.388390 4.524433 11 12 13 14 15 11 C 0.000000 12 H 1.081841 0.000000 13 H 1.081692 1.795556 0.000000 14 C 2.958846 2.748394 4.039856 0.000000 15 H 4.039856 3.777630 5.120368 1.081692 0.000000 16 H 2.748394 2.157358 3.777631 1.081841 1.795556 17 S 2.824748 2.694015 3.484752 2.824744 3.484747 18 O 3.377092 2.803860 3.947764 3.377084 3.947752 19 O 3.604898 3.818519 4.131403 3.604906 4.131414 16 17 18 19 16 H 0.000000 17 S 2.694014 0.000000 18 O 2.803854 1.407264 0.000000 19 O 3.818526 1.404322 2.649587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708786 0.6571865 0.6321122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4372603658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783616262811E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-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 -0.000661755 0.000019701 -0.000957378 2 6 -0.000661762 -0.000019715 -0.000957384 3 6 -0.000270003 -0.000005278 -0.000233165 4 6 0.000115600 -0.000007653 0.000497553 5 6 0.000115602 0.000007657 0.000497548 6 6 -0.000269995 0.000005274 -0.000233166 7 1 -0.000021455 -0.000000034 -0.000021269 8 1 0.000040747 0.000001979 0.000091344 9 1 0.000040746 -0.000001978 0.000091343 10 1 -0.000021454 0.000000033 -0.000021270 11 6 -0.001241929 -0.000121386 -0.002082128 12 1 -0.000100226 -0.000041106 -0.000144531 13 1 -0.000125017 -0.000021244 -0.000256051 14 6 -0.001241951 0.000121369 -0.002082149 15 1 -0.000125020 0.000021243 -0.000256054 16 1 -0.000100227 0.000041104 -0.000144532 17 16 0.002468207 0.000000007 0.003607442 18 8 0.000502412 0.000000022 0.000737156 19 8 0.001557479 0.000000003 0.001866691 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607442 RMS 0.000851556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901909 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15237 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724225 0.744116 -0.722550 2 6 0 -0.724223 -0.744117 -0.722550 3 6 0 -1.865565 -1.416004 -0.078236 4 6 0 -2.893835 -0.728895 0.455144 5 6 0 -2.893838 0.728886 0.455144 6 6 0 -1.865571 1.415999 -0.078236 7 1 0 -1.843034 -2.506108 -0.067142 8 1 0 -3.746835 -1.229445 0.911779 9 1 0 -3.746840 1.229432 0.911779 10 1 0 -1.843044 2.506103 -0.067142 11 6 0 0.263672 1.478586 -1.265513 12 1 0 1.093731 1.075040 -1.829786 13 1 0 0.280012 2.559451 -1.230278 14 6 0 0.263677 -1.478582 -1.265515 15 1 0 0.280020 -2.559448 -1.230281 16 1 0 1.093734 -1.075033 -1.829789 17 16 0 1.911269 0.000000 0.524752 18 8 0 3.121308 -0.000003 -0.193032 19 8 0 1.422006 0.000011 1.840798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832002 2.437702 1.346830 7 H 3.499321 2.187672 1.090393 2.129660 3.441243 8 H 3.962592 3.470268 2.134036 1.089345 2.184302 9 H 3.470268 3.962592 3.393767 2.184302 1.089345 10 H 2.187672 3.499321 3.922187 3.441243 2.129660 11 C 1.345435 2.492218 3.784432 4.219417 3.673225 12 H 2.154170 2.800046 4.246252 4.937183 4.608843 13 H 2.135819 3.489962 4.662075 4.871055 4.032981 14 C 2.492218 1.345435 2.438692 3.673225 4.219417 15 H 3.489962 2.135819 2.690392 4.032981 4.871055 16 H 2.800046 2.154170 3.455669 4.608843 4.937183 17 S 3.009203 3.009201 4.078375 4.860572 4.860574 18 O 3.952497 3.952493 5.185282 6.093716 6.093718 19 O 3.425018 3.425022 4.061516 4.591059 4.591057 6 7 8 9 10 6 C 0.000000 7 H 3.922187 0.000000 8 H 3.393767 2.492511 0.000000 9 H 2.134036 4.305464 2.458877 0.000000 10 H 1.090393 5.012210 4.305464 2.492511 0.000000 11 C 2.438692 4.663913 5.306429 4.570216 2.632515 12 H 3.455669 4.955413 6.021454 5.565172 3.712075 13 H 2.690392 5.614276 5.929556 4.751093 2.421383 14 C 3.784432 2.632515 4.570216 5.306429 4.663913 15 H 4.662075 2.421383 4.751093 5.929556 5.614276 16 H 4.246252 3.712075 5.565172 6.021454 4.955413 17 S 4.078378 4.552549 5.803056 5.803059 4.552555 18 O 5.185287 5.562473 7.064243 7.064246 5.562482 19 O 4.061511 4.536667 5.393658 5.393655 4.536659 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.081563 1.795836 0.000000 14 C 2.957168 2.743789 4.038220 0.000000 15 H 4.038220 3.772404 5.118899 1.081563 0.000000 16 H 2.743789 2.150072 3.772404 1.081782 1.795836 17 S 2.847076 2.714393 3.505984 2.847072 3.505978 18 O 3.391537 2.818820 3.962279 3.391530 3.962267 19 O 3.630026 3.838833 4.157690 3.630034 4.157702 16 17 18 19 16 H 0.000000 17 S 2.714392 0.000000 18 O 2.818815 1.406915 0.000000 19 O 3.838840 1.404050 2.650301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587381 0.6541131 0.6309321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1281872310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820813174357E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 -0.000639807 0.000015685 -0.000927719 2 6 -0.000639814 -0.000015697 -0.000927724 3 6 -0.000268077 -0.000003098 -0.000254075 4 6 0.000130847 -0.000008564 0.000482743 5 6 0.000130849 0.000008568 0.000482740 6 6 -0.000268069 0.000003095 -0.000254075 7 1 -0.000022987 0.000000048 -0.000026210 8 1 0.000042433 0.000002111 0.000088493 9 1 0.000042433 -0.000002110 0.000088492 10 1 -0.000022986 -0.000000048 -0.000026210 11 6 -0.001114965 -0.000119506 -0.001862193 12 1 -0.000092601 -0.000036268 -0.000135190 13 1 -0.000107972 -0.000018787 -0.000220976 14 6 -0.001114983 0.000119490 -0.001862210 15 1 -0.000107974 0.000018786 -0.000220978 16 1 -0.000092602 0.000036267 -0.000135190 17 16 0.002121425 0.000000002 0.003217757 18 8 0.000468981 0.000000021 0.000738711 19 8 0.001555871 0.000000006 0.001753815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217757 RMS 0.000773245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746374 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39664 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729075 0.744148 -0.729578 2 6 0 -0.729072 -0.744148 -0.729578 3 6 0 -1.867593 -1.416088 -0.080264 4 6 0 -2.892828 -0.728929 0.458831 5 6 0 -2.892831 0.728920 0.458831 6 6 0 -1.867599 1.416083 -0.080264 7 1 0 -1.845199 -2.506186 -0.069727 8 1 0 -3.743399 -1.229404 0.920041 9 1 0 -3.743404 1.229391 0.920041 10 1 0 -1.845209 2.506181 -0.069726 11 6 0 0.255525 1.477723 -1.279236 12 1 0 1.085760 1.071592 -1.841297 13 1 0 0.270828 2.558641 -1.249207 14 6 0 0.255529 -1.477719 -1.279238 15 1 0 0.270837 -2.558637 -1.249211 16 1 0 1.085763 -1.071585 -1.841300 17 16 0 1.916972 0.000000 0.533594 18 8 0 3.123957 -0.000003 -0.188793 19 8 0 1.430992 0.000012 1.850652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832171 2.437785 1.346818 7 H 3.499401 2.187674 1.090378 2.129681 3.441339 8 H 3.962612 3.470285 2.134035 1.089339 2.184310 9 H 3.470285 3.962612 3.393794 2.184310 1.089339 10 H 2.187674 3.499401 3.922347 3.441339 2.129681 11 C 1.345248 2.491640 3.784086 4.219279 3.673381 12 H 2.153315 2.797579 4.244065 4.935750 4.608384 13 H 2.135932 3.489733 4.662376 4.871779 4.034106 14 C 2.491640 1.345248 2.439054 3.673381 4.219279 15 H 3.489733 2.135932 2.691605 4.034106 4.871779 16 H 2.797579 2.153315 3.455755 4.608384 4.935750 17 S 3.025049 3.025047 4.087183 4.865296 4.865297 18 O 3.961321 3.961318 5.189668 6.095281 6.095284 19 O 3.446333 3.446337 4.076081 4.600428 4.600426 6 7 8 9 10 6 C 0.000000 7 H 3.922347 0.000000 8 H 3.393794 2.492584 0.000000 9 H 2.134035 4.305503 2.458795 0.000000 10 H 1.090378 5.012367 4.305503 2.492584 0.000000 11 C 2.439055 4.663419 5.306293 4.570548 2.633195 12 H 3.455755 4.952724 6.019995 5.565133 3.713096 13 H 2.691605 5.614376 5.930341 4.752536 2.423126 14 C 3.784086 2.633195 4.570548 5.306293 4.663419 15 H 4.662376 2.423126 4.752536 5.930341 5.614376 16 H 4.244065 3.713096 5.565133 6.019995 4.952724 17 S 4.087186 4.560580 5.805219 5.805222 4.560586 18 O 5.189674 5.566654 7.064101 7.064104 5.566664 19 O 4.076076 4.549978 5.399242 5.399239 4.549970 11 12 13 14 15 11 C 0.000000 12 H 1.081733 0.000000 13 H 1.081443 1.796107 0.000000 14 C 2.955443 2.739376 4.036501 0.000000 15 H 4.036501 3.767391 5.117279 1.081443 0.000000 16 H 2.739376 2.143177 3.767391 1.081733 1.796107 17 S 2.868871 2.734836 3.526303 2.868868 3.526298 18 O 3.405972 2.834313 3.976366 3.405965 3.976354 19 O 3.655346 3.859787 4.183503 3.655354 4.183514 16 17 18 19 16 H 0.000000 17 S 2.734835 0.000000 18 O 2.834308 1.406647 0.000000 19 O 3.859794 1.403859 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467003 0.6510468 0.6297474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8189884402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854838748882E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-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 -0.000612307 0.000012608 -0.000889987 2 6 -0.000612313 -0.000012618 -0.000889992 3 6 -0.000263736 -0.000000321 -0.000266702 4 6 0.000141527 -0.000009502 0.000461956 5 6 0.000141529 0.000009505 0.000461954 6 6 -0.000263729 0.000000318 -0.000266701 7 1 -0.000024028 0.000000249 -0.000029679 8 1 0.000043380 0.000002219 0.000084564 9 1 0.000043380 -0.000002219 0.000084563 10 1 -0.000024027 -0.000000249 -0.000029680 11 6 -0.001005869 -0.000108666 -0.001668458 12 1 -0.000085375 -0.000030984 -0.000125842 13 1 -0.000094522 -0.000015972 -0.000191438 14 6 -0.001005885 0.000108652 -0.001668472 15 1 -0.000094525 0.000015971 -0.000191440 16 1 -0.000085376 0.000030983 -0.000125843 17 16 0.001831577 -0.000000002 0.002883149 18 8 0.000434852 0.000000021 0.000724271 19 8 0.001535448 0.000000006 0.001643779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883149 RMS 0.000704607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712992 at pt 71 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64092 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734101 0.744172 -0.736905 2 6 0 -0.734098 -0.744172 -0.736906 3 6 0 -1.869735 -1.416168 -0.082559 4 6 0 -2.891677 -0.728959 0.462664 5 6 0 -2.891680 0.728950 0.462664 6 6 0 -1.869741 1.416163 -0.082559 7 1 0 -1.847618 -2.506266 -0.072827 8 1 0 -3.739671 -1.229367 0.928654 9 1 0 -3.739677 1.229355 0.928654 10 1 0 -1.847628 2.506261 -0.072827 11 6 0 0.247486 1.476892 -1.292661 12 1 0 1.077717 1.068413 -1.852942 13 1 0 0.261993 2.557827 -1.267140 14 6 0 0.247490 -1.476889 -1.292664 15 1 0 0.262001 -2.557823 -1.267143 16 1 0 1.077719 -1.068406 -1.852946 17 16 0 1.922364 0.000000 0.542248 18 8 0 3.126619 -0.000003 -0.184301 19 8 0 1.440604 0.000012 1.860727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832331 2.437862 1.346808 7 H 3.499467 2.187670 1.090366 2.129702 3.441429 8 H 3.962625 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393821 2.184317 1.089334 10 H 2.187670 3.499467 3.922504 3.441429 2.129702 11 C 1.345086 2.491084 3.783751 4.219157 3.673547 12 H 2.152523 2.795295 4.242036 4.934437 4.607969 13 H 2.136046 3.489490 4.662631 4.872454 4.035179 14 C 2.491084 1.345086 2.439402 3.673547 4.219157 15 H 3.489490 2.136046 2.692752 4.035178 4.872454 16 H 2.795295 2.152523 3.455820 4.607969 4.934437 17 S 3.040860 3.040858 4.095843 4.869570 4.869571 18 O 3.970431 3.970428 5.194172 6.096706 6.096709 19 O 3.468546 3.468549 4.091488 4.610276 4.610273 6 7 8 9 10 6 C 0.000000 7 H 3.922504 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305544 2.458722 0.000000 10 H 1.090366 5.012527 4.305544 2.492649 0.000000 11 C 2.439402 4.662940 5.306176 4.570884 2.633837 12 H 3.455820 4.950225 6.018663 5.565111 3.714009 13 H 2.692752 5.614435 5.931076 4.753915 2.424777 14 C 3.783751 2.633837 4.570884 5.306176 4.662940 15 H 4.662631 2.424777 4.753915 5.931076 5.614435 16 H 4.242036 3.714009 5.565111 6.018663 4.950225 17 S 4.095847 4.568638 5.806832 5.806835 4.568644 18 O 5.194178 5.571070 7.063706 7.063710 5.571079 19 O 4.091482 4.564259 5.405126 5.405123 4.564251 11 12 13 14 15 11 C 0.000000 12 H 1.081690 0.000000 13 H 1.081333 1.796364 0.000000 14 C 2.953781 2.735278 4.034822 0.000000 15 H 4.034822 3.762730 5.115650 1.081333 0.000000 16 H 2.735278 2.136819 3.762730 1.081690 1.796364 17 S 2.890211 2.755335 3.545870 2.890208 3.545865 18 O 3.420393 2.850241 3.990127 3.420386 3.990116 19 O 3.680837 3.881302 4.208930 3.680846 4.208942 16 17 18 19 16 H 0.000000 17 S 2.755335 0.000000 18 O 2.850237 1.406450 0.000000 19 O 3.881310 1.403738 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347685 0.6479929 0.6285551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5098819088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886044492097E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 -0.000581413 0.000010276 -0.000846411 2 6 -0.000581418 -0.000010285 -0.000846416 3 6 -0.000256983 0.000002552 -0.000271383 4 6 0.000147560 -0.000010379 0.000436110 5 6 0.000147561 0.000010382 0.000436109 6 6 -0.000256976 -0.000002555 -0.000271382 7 1 -0.000024517 0.000000520 -0.000031680 8 1 0.000043567 0.000002303 0.000079760 9 1 0.000043567 -0.000002302 0.000079760 10 1 -0.000024516 -0.000000520 -0.000031680 11 6 -0.000912149 -0.000094134 -0.001499277 12 1 -0.000078758 -0.000025876 -0.000116944 13 1 -0.000083795 -0.000013222 -0.000166744 14 6 -0.000912162 0.000094122 -0.001499288 15 1 -0.000083796 0.000013222 -0.000166745 16 1 -0.000078759 0.000025875 -0.000116945 17 16 0.001593275 -0.000000009 0.002598769 18 8 0.000399960 0.000000023 0.000696743 19 8 0.001499752 0.000000008 0.001537643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598769 RMS 0.000644438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804519 at pt 71 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88521 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739262 0.744190 -0.744464 2 6 0 -0.739259 -0.744190 -0.744465 3 6 0 -1.871971 -1.416241 -0.085078 4 6 0 -2.890408 -0.728985 0.466586 5 6 0 -2.890411 0.728976 0.466586 6 6 0 -1.871976 1.416236 -0.085078 7 1 0 -1.850256 -2.506344 -0.076352 8 1 0 -3.735706 -1.229334 0.937503 9 1 0 -3.735711 1.229322 0.937502 10 1 0 -1.850266 2.506339 -0.076352 11 6 0 0.239532 1.476125 -1.305808 12 1 0 1.069613 1.065533 -1.864692 13 1 0 0.253414 2.557051 -1.284186 14 6 0 0.239536 -1.476121 -1.305811 15 1 0 0.253422 -2.557048 -1.284190 16 1 0 1.069615 -1.065526 -1.864695 17 16 0 1.927496 0.000000 0.550751 18 8 0 3.129265 -0.000003 -0.179638 19 8 0 1.450764 0.000012 1.870988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874772 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 H 3.499522 2.187664 1.090355 2.129720 3.441511 8 H 3.962636 3.470312 2.134037 1.089330 2.184322 9 H 3.470313 3.962636 3.393847 2.184322 1.089330 10 H 2.187664 3.499522 3.922650 3.441511 2.129720 11 C 1.344943 2.490570 3.783438 4.219053 3.673711 12 H 2.151790 2.793211 4.240182 4.933246 4.607593 13 H 2.136158 3.489254 4.662850 4.873074 4.036174 14 C 2.490570 1.344943 2.439720 3.673711 4.219053 15 H 3.489254 2.136158 2.693808 4.036174 4.873074 16 H 2.793211 2.151790 3.455860 4.607593 4.933246 17 S 3.056632 3.056630 4.104384 4.873470 4.873471 18 O 3.979743 3.979740 5.198753 6.097991 6.097993 19 O 3.491505 3.491509 4.107619 4.620558 4.620556 6 7 8 9 10 6 C 0.000000 7 H 3.922650 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305583 2.458656 0.000000 10 H 1.090355 5.012684 4.305583 2.492705 0.000000 11 C 2.439720 4.662492 5.306078 4.571204 2.634418 12 H 3.455860 4.947939 6.017458 5.565093 3.714805 13 H 2.693808 5.614469 5.931753 4.755195 2.426294 14 C 3.783438 2.634418 4.571204 5.306078 4.662492 15 H 4.662850 2.426294 4.755195 5.931753 5.614469 16 H 4.240182 3.714805 5.565093 6.017458 4.947939 17 S 4.104388 4.576727 5.807986 5.807988 4.576733 18 O 5.198759 5.575666 7.063079 7.063083 5.575675 19 O 4.107614 4.579376 5.411299 5.411296 4.579368 11 12 13 14 15 11 C 0.000000 12 H 1.081652 0.000000 13 H 1.081232 1.796606 0.000000 14 C 2.952246 2.731553 4.033254 0.000000 15 H 4.033254 3.758489 5.114099 1.081232 0.000000 16 H 2.731553 2.131059 3.758489 1.081652 1.796606 17 S 2.911182 2.775912 3.564836 2.911179 3.564832 18 O 3.434788 2.866520 4.003632 3.434782 4.003622 19 O 3.706484 3.903321 4.234055 3.706493 4.234068 16 17 18 19 16 H 0.000000 17 S 2.775912 0.000000 18 O 2.866516 1.406313 0.000000 19 O 3.903329 1.403674 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229479 0.6449536 0.6273525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2010974725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914734988203E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-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 -0.000548802 0.000008539 -0.000799056 2 6 -0.000548806 -0.000008547 -0.000799060 3 6 -0.000248011 0.000005179 -0.000269144 4 6 0.000149195 -0.000011100 0.000406428 5 6 0.000149196 0.000011103 0.000406427 6 6 -0.000248005 -0.000005181 -0.000269143 7 1 -0.000024463 0.000000809 -0.000032356 8 1 0.000043030 0.000002358 0.000074327 9 1 0.000043030 -0.000002357 0.000074326 10 1 -0.000024463 -0.000000809 -0.000032356 11 6 -0.000831545 -0.000079175 -0.001352382 12 1 -0.000072846 -0.000021296 -0.000108741 13 1 -0.000075117 -0.000010768 -0.000146195 14 6 -0.000831557 0.000079164 -0.001352391 15 1 -0.000075118 0.000010767 -0.000146197 16 1 -0.000072847 0.000021295 -0.000108741 17 16 0.001400187 -0.000000012 0.002358750 18 8 0.000364566 0.000000023 0.000659127 19 8 0.001452374 0.000000009 0.001436376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358750 RMS 0.000591573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996454 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12950 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744525 0.744204 -0.752190 2 6 0 -0.744523 -0.744204 -0.752191 3 6 0 -1.874280 -1.416305 -0.087772 4 6 0 -2.889050 -0.729007 0.470541 5 6 0 -2.889053 0.728998 0.470541 6 6 0 -1.874286 1.416300 -0.087772 7 1 0 -1.853066 -2.506418 -0.080199 8 1 0 -3.731560 -1.229305 0.946473 9 1 0 -3.731565 1.229293 0.946472 10 1 0 -1.853076 2.506413 -0.080199 11 6 0 0.231639 1.475434 -1.318706 12 1 0 1.061446 1.062952 -1.876536 13 1 0 0.245017 2.556337 -1.300466 14 6 0 0.231643 -1.475431 -1.318709 15 1 0 0.245025 -2.556334 -1.300470 16 1 0 1.061449 -1.062945 -1.876540 17 16 0 1.932425 0.000000 0.559146 18 8 0 3.131868 -0.000003 -0.174886 19 8 0 1.461395 0.000012 1.881407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 H 3.499568 2.187656 1.090345 2.129733 3.441584 8 H 3.962647 3.470327 2.134038 1.089326 2.184327 9 H 3.470328 3.962647 3.393870 2.184327 1.089326 10 H 2.187656 3.499568 3.922783 3.441584 2.129733 11 C 1.344818 2.490106 3.783154 4.218965 3.673866 12 H 2.151113 2.791324 4.238501 4.932171 4.607249 13 H 2.136265 3.489035 4.663039 4.873636 4.037082 14 C 2.490106 1.344818 2.440003 3.673866 4.218965 15 H 3.489035 2.136265 2.694765 4.037082 4.873636 16 H 2.791324 2.151113 3.455873 4.607249 4.932171 17 S 3.072378 3.072376 4.112837 4.877081 4.877083 18 O 3.989179 3.989175 5.203366 6.099137 6.099139 19 O 3.515073 3.515078 4.124361 4.631240 4.631237 6 7 8 9 10 6 C 0.000000 7 H 3.922783 0.000000 8 H 3.393870 2.492751 0.000000 9 H 2.134038 4.305618 2.458598 0.000000 10 H 1.090345 5.012830 4.305618 2.492751 0.000000 11 C 2.440004 4.662086 5.305996 4.571499 2.634930 12 H 3.455873 4.945868 6.016372 5.565070 3.715487 13 H 2.694765 5.614489 5.932368 4.756362 2.427661 14 C 3.783154 2.634930 4.571499 5.305996 4.662086 15 H 4.663040 2.427661 4.756362 5.932368 5.614489 16 H 4.238501 3.715487 5.565070 6.016372 4.945868 17 S 4.112841 4.584848 5.808781 5.808784 4.584854 18 O 5.203372 5.580381 7.062243 7.062246 5.580390 19 O 4.124355 4.595187 5.417758 5.417755 4.595178 11 12 13 14 15 11 C 0.000000 12 H 1.081617 0.000000 13 H 1.081139 1.796834 0.000000 14 C 2.950866 2.728211 4.031832 0.000000 15 H 4.031832 3.754680 5.112671 1.081139 0.000000 16 H 2.728211 2.125898 3.754681 1.081617 1.796834 17 S 2.931878 2.796608 3.583345 2.931875 3.583341 18 O 3.449140 2.883077 4.016928 3.449134 4.016918 19 O 3.732278 3.925805 4.258955 3.732287 4.258967 16 17 18 19 16 H 0.000000 17 S 2.796608 0.000000 18 O 2.883073 1.406223 0.000000 19 O 3.925812 1.403655 2.649306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112442 0.6419288 0.6261368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8928276861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941174016015E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-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 -0.000515718 0.000007277 -0.000749784 2 6 -0.000515722 -0.000007284 -0.000749787 3 6 -0.000237193 0.000007366 -0.000261410 4 6 0.000146945 -0.000011593 0.000374267 5 6 0.000146946 0.000011596 0.000374267 6 6 -0.000237187 -0.000007368 -0.000261409 7 1 -0.000023927 0.000001074 -0.000031944 8 1 0.000041854 0.000002381 0.000068517 9 1 0.000041854 -0.000002380 0.000068517 10 1 -0.000023926 -0.000001074 -0.000031944 11 6 -0.000762082 -0.000065505 -0.001225197 12 1 -0.000067654 -0.000017382 -0.000101325 13 1 -0.000067997 -0.000008698 -0.000129127 14 6 -0.000762092 0.000065495 -0.001225205 15 1 -0.000067998 0.000008697 -0.000129128 16 1 -0.000067654 0.000017381 -0.000101326 17 16 0.001245576 -0.000000015 0.002156807 18 8 0.000329148 0.000000022 0.000614419 19 8 0.001396828 0.000000011 0.001340793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156807 RMS 0.000544974 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003247641 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37380 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749862 0.744214 -0.760026 2 6 0 -0.749859 -0.744215 -0.760027 3 6 0 -1.876643 -1.416361 -0.090591 4 6 0 -2.887632 -0.729027 0.474477 5 6 0 -2.887635 0.729018 0.474477 6 6 0 -1.876649 1.416356 -0.090590 7 1 0 -1.856001 -2.506484 -0.084263 8 1 0 -3.727294 -1.229280 0.955456 9 1 0 -3.727299 1.229268 0.955456 10 1 0 -1.856011 2.506479 -0.084262 11 6 0 0.223785 1.474824 -1.331390 12 1 0 1.053203 1.060652 -1.888484 13 1 0 0.236745 2.555692 -1.316098 14 6 0 0.223789 -1.474821 -1.331393 15 1 0 0.236752 -2.555689 -1.316102 16 1 0 1.053205 -1.060646 -1.888487 17 16 0 1.937209 0.000000 0.567476 18 8 0 3.134399 -0.000002 -0.170120 19 8 0 1.472427 0.000012 1.891961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 H 3.499606 2.187647 1.090337 2.129743 3.441647 8 H 3.962658 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393890 2.184330 1.089323 10 H 2.187647 3.499606 3.922899 3.441647 2.129743 11 C 1.344706 2.489693 3.782900 4.218890 3.674006 12 H 2.150486 2.789623 4.236982 4.931199 4.606927 13 H 2.136366 3.488838 4.663205 4.874143 4.037901 14 C 2.489693 1.344706 2.440251 3.674006 4.218890 15 H 3.488838 2.136366 2.695624 4.037901 4.874143 16 H 2.789623 2.150486 3.455861 4.606927 4.931199 17 S 3.088117 3.088115 4.121237 4.880494 4.880496 18 O 3.998666 3.998663 5.207969 6.100152 6.100154 19 O 3.539130 3.539134 4.141605 4.642292 4.642289 6 7 8 9 10 6 C 0.000000 7 H 3.922899 0.000000 8 H 3.393890 2.492789 0.000000 9 H 2.134038 4.305648 2.458548 0.000000 10 H 1.090337 5.012963 4.305648 2.492789 0.000000 11 C 2.440251 4.661722 5.305927 4.571763 2.635373 12 H 3.455861 4.944001 6.015391 5.565035 3.716067 13 H 2.695624 5.614502 5.932922 4.757415 2.428882 14 C 3.782900 2.635373 4.571763 5.305927 4.661722 15 H 4.663205 2.428882 4.757415 5.932922 5.614502 16 H 4.236982 3.716067 5.565035 6.015391 4.944001 17 S 4.121241 4.593002 5.809324 5.809326 4.593008 18 O 5.207974 5.585152 7.061223 7.061227 5.585160 19 O 4.141599 4.611552 5.424508 5.424505 4.611544 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 H 1.081054 1.797046 0.000000 14 C 2.949644 2.725234 4.030563 0.000000 15 H 4.030563 3.751285 5.111381 1.081054 0.000000 16 H 2.725234 2.121298 3.751285 1.081585 1.797046 17 S 2.952392 2.817478 3.601526 2.952390 3.601522 18 O 3.463428 2.899851 4.030042 3.463422 4.030033 19 O 3.758214 3.948730 4.283696 3.758223 4.283709 16 17 18 19 16 H 0.000000 17 S 2.817478 0.000000 18 O 2.899848 1.406169 0.000000 19 O 3.948738 1.403668 2.648459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996618 0.6389166 0.6249054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5852060658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965592291357E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-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 -0.000483080 0.000006394 -0.000700210 2 6 -0.000483085 -0.000006400 -0.000700214 3 6 -0.000225033 0.000009044 -0.000249762 4 6 0.000141510 -0.000011829 0.000340983 5 6 0.000141513 0.000011831 0.000340984 6 6 -0.000225030 -0.000009046 -0.000249762 7 1 -0.000023005 0.000001284 -0.000030716 8 1 0.000040151 0.000002373 0.000062569 9 1 0.000040151 -0.000002373 0.000062569 10 1 -0.000023004 -0.000001285 -0.000030716 11 6 -0.000702062 -0.000053803 -0.001115103 12 1 -0.000063139 -0.000014133 -0.000094690 13 1 -0.000062079 -0.000007015 -0.000114931 14 6 -0.000702069 0.000053794 -0.001115106 15 1 -0.000062080 0.000007014 -0.000114931 16 1 -0.000063140 0.000014132 -0.000094691 17 16 0.001122769 0.000000005 0.001986742 18 8 0.000294304 0.000000006 0.000565479 19 8 0.001336408 0.000000006 0.001251508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986742 RMS 0.000503774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 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 45 Maximum DWI gradient std dev = 0.003516334 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61811 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755249 0.744223 -0.767923 2 6 0 -0.755247 -0.744223 -0.767924 3 6 0 -1.879041 -1.416408 -0.093491 4 6 0 -2.886187 -0.729045 0.478346 5 6 0 -2.886190 0.729036 0.478346 6 6 0 -1.879046 1.416403 -0.093490 7 1 0 -1.859016 -2.506542 -0.088447 8 1 0 -3.722965 -1.229258 0.964356 9 1 0 -3.722970 1.229245 0.964356 10 1 0 -1.859026 2.506537 -0.088447 11 6 0 0.215948 1.474289 -1.343895 12 1 0 1.044866 1.058607 -1.900549 13 1 0 0.228550 2.555116 -1.331188 14 6 0 0.215952 -1.474286 -1.343897 15 1 0 0.228557 -2.555113 -1.331192 16 1 0 1.044868 -1.058601 -1.900552 17 16 0 1.941903 0.000000 0.575783 18 8 0 3.136835 -0.000002 -0.165411 19 8 0 1.483799 0.000012 1.902631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 H 3.499637 2.187639 1.090330 2.129749 3.441701 8 H 3.962670 3.470360 2.134039 1.089319 2.184333 9 H 3.470360 3.962670 3.393906 2.184333 1.089319 10 H 2.187639 3.499637 3.922999 3.441701 2.129749 11 C 1.344606 2.489329 3.782673 4.218824 3.674129 12 H 2.149906 2.788090 4.235610 4.930316 4.606621 13 H 2.136461 3.488662 4.663351 4.874599 4.038637 14 C 2.489329 1.344606 2.440464 3.674129 4.218824 15 H 3.488662 2.136461 2.696391 4.038637 4.874599 16 H 2.788090 2.149906 3.455827 4.606621 4.930316 17 S 3.103875 3.103874 4.129618 4.883794 4.883796 18 O 4.008143 4.008140 5.212522 6.101042 6.101045 19 O 3.563572 3.563576 4.159259 4.653696 4.653693 6 7 8 9 10 6 C 0.000000 7 H 3.922999 0.000000 8 H 3.393906 2.492821 0.000000 9 H 2.134039 4.305674 2.458503 0.000000 10 H 1.090330 5.013079 4.305674 2.492821 0.000000 11 C 2.440464 4.661399 5.305866 4.571995 2.635754 12 H 3.455827 4.942321 6.014500 5.564985 3.716558 13 H 2.696391 5.614510 5.933420 4.758357 2.429966 14 C 3.782673 2.635754 4.571995 5.305866 4.661399 15 H 4.663351 2.429966 4.758357 5.933420 5.614510 16 H 4.235610 3.716558 5.564985 6.014500 4.942321 17 S 4.129622 4.601189 5.809715 5.809717 4.601194 18 O 5.212527 5.589919 7.060049 7.060053 5.589927 19 O 4.159253 4.628349 5.431560 5.431557 4.628340 11 12 13 14 15 11 C 0.000000 12 H 1.081555 0.000000 13 H 1.080976 1.797243 0.000000 14 C 2.948575 2.722592 4.029442 0.000000 15 H 4.029442 3.748266 5.110230 1.080976 0.000000 16 H 2.722592 2.117208 3.748267 1.081555 1.797243 17 S 2.972812 2.838581 3.619494 2.972809 3.619490 18 O 3.477634 2.916795 4.042993 3.477628 4.042984 19 O 3.784292 3.972085 4.308340 3.784301 4.308353 16 17 18 19 16 H 0.000000 17 S 2.838581 0.000000 18 O 2.916791 1.406140 0.000000 19 O 3.972093 1.403704 2.647513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882048 0.6359140 0.6236554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2783119904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988194961269E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 -0.000451605 0.000005785 -0.000651710 2 6 -0.000451607 -0.000005791 -0.000651710 3 6 -0.000212035 0.000010223 -0.000235653 4 6 0.000133631 -0.000011785 0.000307761 5 6 0.000133632 0.000011787 0.000307760 6 6 -0.000212031 -0.000010225 -0.000235653 7 1 -0.000021812 0.000001427 -0.000028945 8 1 0.000038062 0.000002335 0.000056700 9 1 0.000038062 -0.000002334 0.000056700 10 1 -0.000021811 -0.000001427 -0.000028946 11 6 -0.000650011 -0.000044151 -0.001019611 12 1 -0.000059239 -0.000011479 -0.000088785 13 1 -0.000057106 -0.000005671 -0.000103078 14 6 -0.000650019 0.000044143 -0.001019615 15 1 -0.000057107 0.000005671 -0.000103079 16 1 -0.000059239 0.000011478 -0.000088785 17 16 0.001025488 -0.000000029 0.001842802 18 8 0.000260694 0.000000022 0.000514896 19 8 0.001274054 0.000000022 0.001168950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842802 RMS 0.000467268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770517 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86241 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760669 0.744229 -0.775838 2 6 0 -0.760667 -0.744229 -0.775839 3 6 0 -1.881458 -1.416447 -0.096433 4 6 0 -2.884741 -0.729060 0.482107 5 6 0 -2.884744 0.729051 0.482107 6 6 0 -1.881463 1.416442 -0.096433 7 1 0 -1.862069 -2.506592 -0.092669 8 1 0 -3.718627 -1.229238 0.973092 9 1 0 -3.718632 1.229225 0.973092 10 1 0 -1.862079 2.506587 -0.092669 11 6 0 0.208111 1.473823 -1.356250 12 1 0 1.036416 1.056788 -1.912748 13 1 0 0.220396 2.554606 -1.345830 14 6 0 0.208115 -1.473820 -1.356253 15 1 0 0.220403 -2.554603 -1.345834 16 1 0 1.036418 -1.056782 -1.912751 17 16 0 1.946555 0.000000 0.584103 18 8 0 3.139154 -0.000002 -0.160813 19 8 0 1.495461 0.000012 1.913402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 H 3.499662 2.187631 1.090323 2.129752 3.441746 8 H 3.962680 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393917 2.184335 1.089315 10 H 2.187631 3.499662 3.923084 3.441746 2.129752 11 C 1.344515 2.489009 3.782473 4.218766 3.674234 12 H 2.149366 2.786707 4.234370 4.929510 4.606327 13 H 2.136550 3.488508 4.663480 4.875007 4.039294 14 C 2.489009 1.344515 2.440646 3.674234 4.218766 15 H 3.488508 2.136550 2.697076 4.039294 4.875007 16 H 2.786707 2.149366 3.455774 4.606327 4.929510 17 S 3.119676 3.119674 4.138011 4.887060 4.887061 18 O 4.017557 4.017554 5.216992 6.101819 6.101821 19 O 3.588314 3.588318 4.177246 4.665440 4.665437 6 7 8 9 10 6 C 0.000000 7 H 3.923084 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013178 4.305694 2.492847 0.000000 11 C 2.440646 4.661114 5.305811 4.572195 2.636081 12 H 3.455774 4.940808 6.013686 5.564916 3.716972 13 H 2.697076 5.614516 5.933866 4.759198 2.430929 14 C 3.782473 2.636081 4.572195 5.305811 4.661114 15 H 4.663480 2.430929 4.759198 5.933866 5.614516 16 H 4.234370 3.716972 5.564916 6.013686 4.940808 17 S 4.138014 4.609408 5.810044 5.810047 4.609413 18 O 5.216997 5.594629 7.058748 7.058751 5.594637 19 O 4.177240 4.645471 5.438929 5.438926 4.645462 11 12 13 14 15 11 C 0.000000 12 H 1.081526 0.000000 13 H 1.080903 1.797427 0.000000 14 C 2.947643 2.720248 4.028458 0.000000 15 H 4.028458 3.745586 5.109208 1.080903 0.000000 16 H 2.720248 2.113570 3.745586 1.081526 1.797427 17 S 2.993211 2.859968 3.637345 2.993209 3.637341 18 O 3.491740 2.933869 4.055791 3.491735 4.055782 19 O 3.810514 3.995863 4.332936 3.810523 4.332949 16 17 18 19 16 H 0.000000 17 S 2.859968 0.000000 18 O 2.933866 1.406127 0.000000 19 O 3.995871 1.403753 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768772 0.6329181 0.6223840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9721893592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100916758898E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 -0.000421759 0.000005408 -0.000605344 2 6 -0.000421763 -0.000005413 -0.000605346 3 6 -0.000198800 0.000010958 -0.000220401 4 6 0.000124105 -0.000011521 0.000275629 5 6 0.000124108 0.000011523 0.000275631 6 6 -0.000198797 -0.000010959 -0.000220402 7 1 -0.000020447 0.000001502 -0.000026869 8 1 0.000035716 0.000002272 0.000051070 9 1 0.000035716 -0.000002272 0.000051070 10 1 -0.000020446 -0.000001502 -0.000026869 11 6 -0.000604721 -0.000036363 -0.000936534 12 1 -0.000055869 -0.000009326 -0.000083512 13 1 -0.000052883 -0.000004609 -0.000093114 14 6 -0.000604727 0.000036355 -0.000936536 15 1 -0.000052883 0.000004609 -0.000093113 16 1 -0.000055870 0.000009326 -0.000083513 17 16 0.000948187 -0.000000006 0.001719985 18 8 0.000228844 0.000000010 0.000464937 19 8 0.001212286 0.000000011 0.001093234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719985 RMS 0.000434893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991381 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10672 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766107 0.744233 -0.783738 2 6 0 -0.766105 -0.744234 -0.783739 3 6 0 -1.883882 -1.416480 -0.099388 4 6 0 -2.883322 -0.729074 0.485729 5 6 0 -2.883325 0.729065 0.485728 6 6 0 -1.883887 1.416475 -0.099388 7 1 0 -1.865127 -2.506633 -0.096862 8 1 0 -3.714325 -1.229220 0.981598 9 1 0 -3.714330 1.229207 0.981598 10 1 0 -1.865137 2.506628 -0.096862 11 6 0 0.200259 1.473419 -1.368481 12 1 0 1.027839 1.055170 -1.925094 13 1 0 0.212255 2.554155 -1.360097 14 6 0 0.200263 -1.473416 -1.368483 15 1 0 0.212263 -2.554152 -1.360101 16 1 0 1.027841 -1.055164 -1.925098 17 16 0 1.951205 0.000000 0.592464 18 8 0 3.141342 -0.000002 -0.156371 19 8 0 1.507377 0.000012 1.924264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 H 3.499682 2.187624 1.090317 2.129753 3.441784 8 H 3.962690 3.470393 2.134038 1.089311 2.184337 9 H 3.470393 3.962690 3.393925 2.184337 1.089311 10 H 2.187624 3.499682 3.923153 3.441784 2.129753 11 C 1.344433 2.488727 3.782295 4.218712 3.674322 12 H 2.148865 2.785459 4.233247 4.928770 4.606041 13 H 2.136633 3.488372 4.663595 4.875373 4.039881 14 C 2.488727 1.344433 2.440800 3.674322 4.218712 15 H 3.488372 2.136633 2.697688 4.039881 4.875373 16 H 2.785459 2.148865 3.455705 4.606041 4.928770 17 S 3.135538 3.135537 4.146440 4.890356 4.890358 18 O 4.026864 4.026861 5.221353 6.102492 6.102494 19 O 3.613291 3.613296 4.195504 4.677519 4.677517 6 7 8 9 10 6 C 0.000000 7 H 3.923153 0.000000 8 H 3.393925 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013261 4.305709 2.492869 0.000000 11 C 2.440800 4.660863 5.305760 4.572364 2.636360 12 H 3.455705 4.939446 6.012937 5.564828 3.717321 13 H 2.697688 5.614521 5.934264 4.759946 2.431785 14 C 3.782295 2.636360 4.572364 5.305760 4.660863 15 H 4.663595 2.431785 4.759946 5.934264 5.614521 16 H 4.233247 3.717321 5.564828 6.012937 4.939446 17 S 4.146443 4.617658 5.810390 5.810392 4.617663 18 O 5.221358 5.599238 7.057345 7.057348 5.599246 19 O 4.195498 4.662832 5.446632 5.446629 4.662823 11 12 13 14 15 11 C 0.000000 12 H 1.081499 0.000000 13 H 1.080835 1.797597 0.000000 14 C 2.946835 2.718169 4.027597 0.000000 15 H 4.027597 3.743205 5.108306 1.080835 0.000000 16 H 2.718169 2.110333 3.743205 1.081499 1.797597 17 S 3.013649 2.881681 3.655153 3.013647 3.655149 18 O 3.505731 2.951044 4.068442 3.505725 4.068433 19 O 3.836880 4.020059 4.357523 3.836890 4.357537 16 17 18 19 16 H 0.000000 17 S 2.881681 0.000000 18 O 2.951041 1.406123 0.000000 19 O 4.020067 1.403807 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656838 0.6299260 0.6210886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6668717925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868013313E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-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 -0.000393932 0.000005185 -0.000561892 2 6 -0.000393934 -0.000005190 -0.000561893 3 6 -0.000185794 0.000011326 -0.000205048 4 6 0.000113646 -0.000011062 0.000245363 5 6 0.000113645 0.000011063 0.000245360 6 6 -0.000185790 -0.000011328 -0.000205046 7 1 -0.000019015 0.000001517 -0.000024687 8 1 0.000033242 0.000002188 0.000045806 9 1 0.000033242 -0.000002188 0.000045805 10 1 -0.000019014 -0.000001517 -0.000024687 11 6 -0.000565146 -0.000030149 -0.000863980 12 1 -0.000052951 -0.000007583 -0.000078785 13 1 -0.000049257 -0.000003772 -0.000084672 14 6 -0.000565151 0.000030142 -0.000863982 15 1 -0.000049259 0.000003771 -0.000084674 16 1 -0.000052951 0.000007582 -0.000078785 17 16 0.000886111 -0.000000018 0.001614065 18 8 0.000199259 0.000000014 0.000417371 19 8 0.001153049 0.000000018 0.001024358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614065 RMS 0.000406183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004165930 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35103 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771553 0.744236 -0.791599 2 6 0 -0.771550 -0.744236 -0.791600 3 6 0 -1.886305 -1.416506 -0.102333 4 6 0 -2.881949 -0.729086 0.489186 5 6 0 -2.881951 0.729077 0.489186 6 6 0 -1.886310 1.416501 -0.102332 7 1 0 -1.868164 -2.506666 -0.100979 8 1 0 -3.710097 -1.229203 0.989828 9 1 0 -3.710102 1.229191 0.989827 10 1 0 -1.868173 2.506661 -0.100979 11 6 0 0.192383 1.473069 -1.380604 12 1 0 1.019125 1.053728 -1.937593 13 1 0 0.204111 2.553757 -1.374045 14 6 0 0.192387 -1.473066 -1.380606 15 1 0 0.204118 -2.553754 -1.374050 16 1 0 1.019127 -1.053722 -1.937597 17 16 0 1.955882 0.000000 0.600885 18 8 0 3.143387 -0.000002 -0.152115 19 8 0 1.519518 0.000012 1.935206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346754 7 H 3.499696 2.187619 1.090312 2.129753 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470408 3.962699 3.393930 2.184337 1.089307 10 H 2.187619 3.499696 3.923209 3.441815 2.129753 11 C 1.344358 2.488481 3.782138 4.218663 3.674394 12 H 2.148398 2.784331 4.232229 4.928089 4.605763 13 H 2.136710 3.488254 4.663698 4.875700 4.040404 14 C 2.488481 1.344358 2.440931 3.674394 4.218663 15 H 3.488254 2.136710 2.698233 4.040404 4.875700 16 H 2.784331 2.148398 3.455624 4.605763 4.928089 17 S 3.151475 3.151474 4.154925 4.893735 4.893737 18 O 4.036036 4.036033 5.225587 6.103073 6.103075 19 O 3.638453 3.638457 4.213991 4.689933 4.689930 6 7 8 9 10 6 C 0.000000 7 H 3.923209 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458394 0.000000 10 H 1.090312 5.013327 4.305720 2.492888 0.000000 11 C 2.440931 4.660642 5.305711 4.572506 2.636597 12 H 3.455624 4.938218 6.012247 5.564725 3.717614 13 H 2.698233 5.614526 5.934619 4.760612 2.432545 14 C 3.782137 2.636597 4.572506 5.305711 4.660642 15 H 4.663698 2.432545 4.760612 5.934619 5.614526 16 H 4.232229 3.717614 5.564725 6.012247 4.938218 17 S 4.154928 4.625939 5.810812 5.810814 4.625944 18 O 5.225592 5.603715 7.055864 7.055867 5.603723 19 O 4.213985 4.680371 5.454685 5.454682 4.680362 11 12 13 14 15 11 C 0.000000 12 H 1.081474 0.000000 13 H 1.080772 1.797754 0.000000 14 C 2.946135 2.716325 4.026846 0.000000 15 H 4.026846 3.741089 5.107511 1.080772 0.000000 16 H 2.716325 2.107451 3.741089 1.081474 1.797754 17 S 3.034165 2.903744 3.672973 3.034163 3.672969 18 O 3.519595 2.968294 4.080949 3.519590 4.080941 19 O 3.863389 4.044661 4.382129 3.863399 4.382143 16 17 18 19 16 H 0.000000 17 S 2.903744 0.000000 18 O 2.968292 1.406121 0.000000 19 O 4.044669 1.403861 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546308 0.6269355 0.6197668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3623997205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104688907448E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 -0.000368353 0.000005075 -0.000521874 2 6 -0.000368353 -0.000005080 -0.000521872 3 6 -0.000173401 0.000011412 -0.000190299 4 6 0.000102846 -0.000010479 0.000217450 5 6 0.000102848 0.000010480 0.000217451 6 6 -0.000173397 -0.000011414 -0.000190298 7 1 -0.000017595 0.000001488 -0.000022539 8 1 0.000030756 0.000002091 0.000040992 9 1 0.000030757 -0.000002091 0.000040993 10 1 -0.000017594 -0.000001488 -0.000022538 11 6 -0.000530419 -0.000025224 -0.000800380 12 1 -0.000050416 -0.000006170 -0.000074516 13 1 -0.000046124 -0.000003107 -0.000077467 14 6 -0.000530427 0.000025217 -0.000800386 15 1 -0.000046124 0.000003106 -0.000077467 16 1 -0.000050418 0.000006170 -0.000074517 17 16 0.000835472 -0.000000024 0.001521739 18 8 0.000172232 0.000000021 0.000373461 19 8 0.001097709 0.000000016 0.000962069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521739 RMS 0.000380741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004295107 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59534 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776997 0.744237 -0.799401 2 6 0 -0.776995 -0.744238 -0.799402 3 6 0 -1.888720 -1.416526 -0.105253 4 6 0 -2.880639 -0.729096 0.492464 5 6 0 -2.880642 0.729088 0.492464 6 6 0 -1.888725 1.416521 -0.105253 7 1 0 -1.871162 -2.506692 -0.104987 8 1 0 -3.705972 -1.229188 0.997749 9 1 0 -3.705977 1.229176 0.997748 10 1 0 -1.871171 2.506687 -0.104987 11 6 0 0.184479 1.472767 -1.392630 12 1 0 1.010268 1.052444 -1.950245 13 1 0 0.195949 2.553407 -1.387716 14 6 0 0.184482 -1.472765 -1.392633 15 1 0 0.195957 -2.553405 -1.387721 16 1 0 1.010270 -1.052439 -1.950248 17 16 0 1.960607 -0.000001 0.609375 18 8 0 3.145286 -0.000002 -0.148061 19 8 0 1.531867 0.000013 1.946220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 H 3.499706 2.187614 1.090307 2.129750 3.441840 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470423 3.962707 3.393932 2.184337 1.089302 10 H 2.187614 3.499706 3.923252 3.441840 2.129750 11 C 1.344289 2.488265 3.781998 4.218617 3.674452 12 H 2.147965 2.783310 4.231306 4.927461 4.605493 13 H 2.136782 3.488151 4.663790 4.875993 4.040870 14 C 2.488265 1.344289 2.441040 3.674452 4.218617 15 H 3.488151 2.136782 2.698720 4.040870 4.875993 16 H 2.783310 2.147965 3.455534 4.605493 4.927461 17 S 3.167494 3.167492 4.163479 4.897235 4.897237 18 O 4.045051 4.045048 5.229683 6.103574 6.103576 19 O 3.663762 3.663767 4.232675 4.702681 4.702679 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090307 5.013378 4.305726 2.492904 0.000000 11 C 2.441040 4.660448 5.305665 4.572624 2.636799 12 H 3.455534 4.937111 6.011609 5.564609 3.717861 13 H 2.698720 5.614530 5.934936 4.761204 2.433221 14 C 3.781998 2.636799 4.572624 5.305665 4.660448 15 H 4.663790 2.433221 4.761204 5.934936 5.614530 16 H 4.231305 3.717861 5.564608 6.011608 4.937111 17 S 4.163483 4.634250 5.811356 5.811358 4.634255 18 O 5.229688 5.608039 7.054326 7.054329 5.608046 19 O 4.232669 4.698044 5.463102 5.463099 4.698035 11 12 13 14 15 11 C 0.000000 12 H 1.081450 0.000000 13 H 1.080712 1.797900 0.000000 14 C 2.945532 2.714689 4.026191 0.000000 15 H 4.026191 3.739209 5.106812 1.080712 0.000000 16 H 2.714689 2.104883 3.739209 1.081450 1.797900 17 S 3.054784 2.926165 3.690838 3.054782 3.690834 18 O 3.533324 2.985600 4.093315 3.533319 4.093307 19 O 3.890036 4.069657 4.406771 3.890045 4.406785 16 17 18 19 16 H 0.000000 17 S 2.926165 0.000000 18 O 2.985597 1.406120 0.000000 19 O 4.069665 1.403913 2.643697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437253 0.6239450 0.6184166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0588300894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106393820629E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 -0.000345100 0.000005049 -0.000485504 2 6 -0.000345108 -0.000005054 -0.000485515 3 6 -0.000161964 0.000011294 -0.000176719 4 6 0.000092242 -0.000009826 0.000192237 5 6 0.000092242 0.000009827 0.000192234 6 6 -0.000161960 -0.000011295 -0.000176716 7 1 -0.000016241 0.000001432 -0.000020517 8 1 0.000028342 0.000001985 0.000036661 9 1 0.000028341 -0.000001985 0.000036658 10 1 -0.000016242 -0.000001432 -0.000020518 11 6 -0.000499860 -0.000021336 -0.000744462 12 1 -0.000048194 -0.000005026 -0.000070626 13 1 -0.000043381 -0.000002581 -0.000071264 14 6 -0.000499862 0.000021330 -0.000744461 15 1 -0.000043383 0.000002580 -0.000071266 16 1 -0.000048193 0.000005026 -0.000070624 17 16 0.000793270 -0.000000013 0.001440383 18 8 0.000147943 0.000000010 0.000333996 19 8 0.001047109 0.000000015 0.000906023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440383 RMS 0.000358214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380725 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83964 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782437 0.744236 -0.807133 2 6 0 -0.782435 -0.744237 -0.807134 3 6 0 -1.891126 -1.416542 -0.108141 4 6 0 -2.879404 -0.729106 0.495556 5 6 0 -2.879407 0.729097 0.495556 6 6 0 -1.891132 1.416537 -0.108141 7 1 0 -1.874112 -2.506711 -0.108871 8 1 0 -3.701970 -1.229174 1.005346 9 1 0 -3.701974 1.229162 1.005345 10 1 0 -1.874121 2.506706 -0.108871 11 6 0 0.176543 1.472507 -1.404564 12 1 0 1.001271 1.051300 -1.963039 13 1 0 0.187767 2.553100 -1.401138 14 6 0 0.176546 -1.472505 -1.404567 15 1 0 0.187774 -2.553098 -1.401142 16 1 0 1.001273 -1.051295 -1.963042 17 16 0 1.965392 -0.000001 0.617939 18 8 0 3.147037 -0.000002 -0.144215 19 8 0 1.544411 0.000013 1.957296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 H 3.499712 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134036 1.089297 2.184336 9 H 3.470437 3.962714 3.393932 2.184336 1.089297 10 H 2.187611 3.499712 3.923284 3.441860 2.129747 11 C 1.344226 2.488075 3.781875 4.218574 3.674499 12 H 2.147562 2.782387 4.230468 4.926883 4.605232 13 H 2.136850 3.488061 4.663872 4.876255 4.041286 14 C 2.488075 1.344226 2.441132 3.674499 4.218574 15 H 3.488061 2.136850 2.699155 4.041286 4.876255 16 H 2.782387 2.147562 3.455436 4.605232 4.926882 17 S 3.183596 3.183594 4.172112 4.900879 4.900881 18 O 4.053901 4.053898 5.233639 6.104005 6.104007 19 O 3.689195 3.689199 4.251538 4.715765 4.715762 6 7 8 9 10 6 C 0.000000 7 H 3.923284 0.000000 8 H 3.393932 2.492918 0.000000 9 H 2.134036 4.305729 2.458337 0.000000 10 H 1.090302 5.013416 4.305729 2.492918 0.000000 11 C 2.441132 4.660277 5.305620 4.572721 2.636970 12 H 3.455436 4.936113 6.011019 5.564482 3.718067 13 H 2.699155 5.614533 5.935218 4.761729 2.433822 14 C 3.781875 2.636970 4.572721 5.305620 4.660277 15 H 4.663872 2.433822 4.761729 5.935218 5.614533 16 H 4.230468 3.718067 5.564482 6.011019 4.936113 17 S 4.172115 4.642590 5.812051 5.812054 4.642595 18 O 5.233643 5.612199 7.052747 7.052750 5.612206 19 O 4.251532 4.715826 5.471894 5.471890 4.715816 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.080657 1.798034 0.000000 14 C 2.945012 2.713237 4.025622 0.000000 15 H 4.025622 3.737538 5.106198 1.080657 0.000000 16 H 2.713237 2.102595 3.737538 1.081428 1.798034 17 S 3.075513 2.948934 3.708766 3.075511 3.708762 18 O 3.546914 3.002943 4.105540 3.546909 4.105533 19 O 3.916811 4.095025 4.431458 3.916821 4.431472 16 17 18 19 16 H 0.000000 17 S 2.948934 0.000000 18 O 3.002940 1.406116 0.000000 19 O 4.095034 1.403959 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329752 0.6209537 0.6170363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7562398505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107995866803E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 -0.000324236 0.000005055 -0.000452895 2 6 -0.000324228 -0.000005058 -0.000452881 3 6 -0.000151577 0.000011034 -0.000164444 4 6 0.000082144 -0.000009143 0.000169746 5 6 0.000082152 0.000009144 0.000169756 6 6 -0.000151579 -0.000011036 -0.000164454 7 1 -0.000015003 0.000001358 -0.000018697 8 1 0.000026066 0.000001880 0.000032822 9 1 0.000026069 -0.000001879 0.000032827 10 1 -0.000015001 -0.000001358 -0.000018696 11 6 -0.000472829 -0.000018271 -0.000695136 12 1 -0.000046240 -0.000004094 -0.000067063 13 1 -0.000040976 -0.000002158 -0.000065897 14 6 -0.000472838 0.000018264 -0.000695144 15 1 -0.000040975 0.000002157 -0.000065894 16 1 -0.000046243 0.000004093 -0.000067068 17 16 0.000757380 -0.000000011 0.001368179 18 8 0.000126374 0.000000008 0.000299260 19 8 0.001001538 0.000000015 0.000855680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368179 RMS 0.000338280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004437622 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08395 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787869 0.744235 -0.814789 2 6 0 -0.787867 -0.744236 -0.814790 3 6 0 -1.893524 -1.416553 -0.110994 4 6 0 -2.878251 -0.729114 0.498459 5 6 0 -2.878254 0.729105 0.498459 6 6 0 -1.893529 1.416548 -0.110994 7 1 0 -1.877010 -2.506724 -0.112626 8 1 0 -3.698101 -1.229161 1.012615 9 1 0 -3.698106 1.229150 1.012615 10 1 0 -1.877019 2.506719 -0.112626 11 6 0 0.168577 1.472284 -1.416409 12 1 0 0.992138 1.050280 -1.975963 13 1 0 0.179562 2.552831 -1.414331 14 6 0 0.168580 -1.472282 -1.416412 15 1 0 0.179569 -2.552828 -1.414335 16 1 0 0.992140 -1.050275 -1.975967 17 16 0 1.970241 -0.000001 0.626574 18 8 0 3.148643 -0.000001 -0.140572 19 8 0 1.557145 0.000013 1.968427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 H 3.499713 2.187609 1.090297 2.129743 3.441875 8 H 3.962720 3.470450 2.134036 1.089292 2.184334 9 H 3.470450 3.962720 3.393929 2.184334 1.089292 10 H 2.187609 3.499713 3.923307 3.441875 2.129743 11 C 1.344169 2.487909 3.781765 4.218534 3.674535 12 H 2.147187 2.781551 4.229707 4.926350 4.604981 13 H 2.136912 3.487982 4.663944 4.876489 4.041655 14 C 2.487909 1.344169 2.441208 3.674535 4.218534 15 H 3.487982 2.136912 2.699543 4.041655 4.876489 16 H 2.781551 2.147187 3.455335 4.604981 4.926350 17 S 3.199779 3.199777 4.180826 4.904681 4.904682 18 O 4.062584 4.062581 5.237456 6.104377 6.104379 19 O 3.714734 3.714738 4.270569 4.729182 4.729180 6 7 8 9 10 6 C 0.000000 7 H 3.923307 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134036 4.305729 2.458311 0.000000 10 H 1.090297 5.013443 4.305729 2.492931 0.000000 11 C 2.441208 4.660127 5.305578 4.572801 2.637114 12 H 3.455335 4.935212 6.010474 5.564349 3.718239 13 H 2.699543 5.614536 5.935470 4.762195 2.434356 14 C 3.781765 2.637114 4.572800 5.305578 4.660127 15 H 4.663945 2.434356 4.762195 5.935470 5.614536 16 H 4.229707 3.718239 5.564349 6.010474 4.935212 17 S 4.180829 4.650959 5.812914 5.812916 4.650965 18 O 5.237460 5.616194 7.051141 7.051144 5.616201 19 O 4.270563 4.733702 5.481063 5.481059 4.733692 11 12 13 14 15 11 C 0.000000 12 H 1.081407 0.000000 13 H 1.080604 1.798157 0.000000 14 C 2.944565 2.711948 4.025128 0.000000 15 H 4.025128 3.736052 5.105659 1.080604 0.000000 16 H 2.711948 2.100555 3.736052 1.081407 1.798157 17 S 3.096352 2.972031 3.726764 3.096350 3.726760 18 O 3.560363 3.020309 4.117627 3.560359 4.117620 19 O 3.943706 4.120741 4.456193 3.943717 4.456208 16 17 18 19 16 H 0.000000 17 S 2.972032 0.000000 18 O 3.020307 1.406110 0.000000 19 O 4.120749 1.404001 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223880 0.6179612 0.6156248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4547205408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109506875725E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-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 -0.000305629 0.000005095 -0.000423836 2 6 -0.000305644 -0.000005099 -0.000423859 3 6 -0.000142346 0.000010703 -0.000153655 4 6 0.000072826 -0.000008474 0.000149986 5 6 0.000072817 0.000008476 0.000149968 6 6 -0.000142333 -0.000010705 -0.000153636 7 1 -0.000013892 0.000001279 -0.000017088 8 1 0.000023974 0.000001771 0.000029462 9 1 0.000023969 -0.000001771 0.000029453 10 1 -0.000013893 -0.000001279 -0.000017090 11 6 -0.000448859 -0.000015857 -0.000651548 12 1 -0.000044514 -0.000003336 -0.000063790 13 1 -0.000038838 -0.000001818 -0.000061213 14 6 -0.000448859 0.000015852 -0.000651541 15 1 -0.000038843 0.000001817 -0.000061221 16 1 -0.000044509 0.000003336 -0.000063781 17 16 0.000726208 -0.000000007 0.001303662 18 8 0.000107427 0.000000005 0.000269210 19 8 0.000960939 0.000000013 0.000810516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303662 RMS 0.000320639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004476064 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32826 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793293 0.744232 -0.822368 2 6 0 -0.793291 -0.744233 -0.822369 3 6 0 -1.895914 -1.416560 -0.113813 4 6 0 -2.877183 -0.729121 0.501179 5 6 0 -2.877186 0.729113 0.501179 6 6 0 -1.895919 1.416555 -0.113812 7 1 0 -1.879858 -2.506732 -0.116258 8 1 0 -3.694370 -1.229150 1.019564 9 1 0 -3.694375 1.229138 1.019563 10 1 0 -1.879867 2.506727 -0.116257 11 6 0 0.160583 1.472092 -1.428164 12 1 0 0.982879 1.049371 -1.988998 13 1 0 0.171338 2.552594 -1.427307 14 6 0 0.160586 -1.472090 -1.428167 15 1 0 0.171345 -2.552591 -1.427312 16 1 0 0.982880 -1.049365 -1.989002 17 16 0 1.975155 -0.000001 0.635274 18 8 0 3.150112 -0.000001 -0.137121 19 8 0 1.570063 0.000013 1.979604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 H 3.499712 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470464 2.134037 1.089287 2.184332 9 H 3.470464 3.962726 3.393924 2.184332 1.089287 10 H 2.187607 3.499712 3.923321 3.441886 2.129738 11 C 1.344116 2.487762 3.781667 4.218498 3.674564 12 H 2.146840 2.780794 4.229016 4.925859 4.604741 13 H 2.136969 3.487912 4.664009 4.876699 4.041985 14 C 2.487762 1.344116 2.441271 3.674564 4.218498 15 H 3.487912 2.136969 2.699890 4.041985 4.876699 16 H 2.780794 2.146840 3.455231 4.604741 4.925859 17 S 3.216039 3.216038 4.189623 4.908644 4.908645 18 O 4.071105 4.071103 5.241141 6.104698 6.104700 19 O 3.740369 3.740373 4.289763 4.742929 4.742926 6 7 8 9 10 6 C 0.000000 7 H 3.923321 0.000000 8 H 3.393924 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013459 4.305727 2.492942 0.000000 11 C 2.441271 4.659993 5.305539 4.572866 2.637235 12 H 3.455231 4.934398 6.009972 5.564213 3.718381 13 H 2.699890 5.614538 5.935694 4.762610 2.434831 14 C 3.781667 2.637234 4.572866 5.305539 4.659993 15 H 4.664009 2.434831 4.762610 5.935694 5.614538 16 H 4.229016 3.718381 5.564213 6.009972 4.934398 17 S 4.189627 4.659359 5.813949 5.813952 4.659365 18 O 5.241145 5.620030 7.049516 7.049519 5.620037 19 O 4.289756 4.751669 5.490608 5.490604 4.751659 11 12 13 14 15 11 C 0.000000 12 H 1.081387 0.000000 13 H 1.080556 1.798270 0.000000 14 C 2.944182 2.710804 4.024698 0.000000 15 H 4.024698 3.734730 5.105185 1.080556 0.000000 16 H 2.710804 2.098736 3.734730 1.081387 1.798270 17 S 3.117292 2.995430 3.744828 3.117290 3.744825 18 O 3.573673 3.037685 4.129578 3.573669 4.129572 19 O 3.970710 4.146774 4.480975 3.970720 4.480990 16 17 18 19 16 H 0.000000 17 S 2.995429 0.000000 18 O 3.037683 1.406101 0.000000 19 O 4.146782 1.404038 2.641417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119708 0.6149679 0.6141814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1543745562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110937377337E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 -0.000289158 0.000005130 -0.000398150 2 6 -0.000289144 -0.000005133 -0.000398122 3 6 -0.000134230 0.000010324 -0.000144228 4 6 0.000064384 -0.000007862 0.000132707 5 6 0.000064399 0.000007862 0.000132732 6 6 -0.000134241 -0.000010324 -0.000144253 7 1 -0.000012921 0.000001202 -0.000015701 8 1 0.000022080 0.000001673 0.000026522 9 1 0.000022087 -0.000001673 0.000026534 10 1 -0.000012919 -0.000001202 -0.000015698 11 6 -0.000427515 -0.000013965 -0.000612910 12 1 -0.000042960 -0.000002721 -0.000060746 13 1 -0.000036941 -0.000001544 -0.000057124 14 6 -0.000427527 0.000013958 -0.000612925 15 1 -0.000036935 0.000001544 -0.000057114 16 1 -0.000042970 0.000002720 -0.000060760 17 16 0.000698660 -0.000000013 0.001245741 18 8 0.000090888 0.000000008 0.000243543 19 8 0.000924963 0.000000016 0.000769951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245741 RMS 0.000305005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 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 35 Maximum DWI gradient std dev = 0.004509796 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57256 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798711 0.744228 -0.829870 2 6 0 -0.798708 -0.744229 -0.829871 3 6 0 -1.898299 -1.416564 -0.116602 4 6 0 -2.876200 -0.729128 0.503722 5 6 0 -2.876203 0.729119 0.503722 6 6 0 -1.898304 1.416559 -0.116602 7 1 0 -1.882660 -2.506736 -0.119775 8 1 0 -3.690777 -1.229139 1.026206 9 1 0 -3.690781 1.229127 1.026206 10 1 0 -1.882670 2.506731 -0.119775 11 6 0 0.152564 1.471927 -1.439828 12 1 0 0.973503 1.048558 -2.002125 13 1 0 0.163098 2.552385 -1.440080 14 6 0 0.152568 -1.471924 -1.439832 15 1 0 0.163105 -2.552383 -1.440084 16 1 0 0.973504 -1.048553 -2.002129 17 16 0 1.980131 -0.000001 0.644033 18 8 0 3.151451 -0.000001 -0.133847 19 8 0 1.583163 0.000013 1.990818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 H 3.499707 2.187606 1.090289 2.129733 3.441894 8 H 3.962732 3.470478 2.134037 1.089282 2.184329 9 H 3.470478 3.962732 3.393919 2.184329 1.089282 10 H 2.187606 3.499707 3.923327 3.441894 2.129733 11 C 1.344068 2.487632 3.781580 4.218465 3.674586 12 H 2.146518 2.780108 4.228388 4.925409 4.604514 13 H 2.137022 3.487850 4.664066 4.876887 4.042279 14 C 2.487632 1.344068 2.441322 3.674586 4.218465 15 H 3.487850 2.137023 2.700199 4.042279 4.876887 16 H 2.780108 2.146518 3.455126 4.604514 4.925409 17 S 3.232372 3.232370 4.198503 4.912766 4.912767 18 O 4.079473 4.079471 5.244704 6.104973 6.104975 19 O 3.766093 3.766098 4.309116 4.756997 4.756994 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393919 2.492953 0.000000 9 H 2.134037 4.305722 2.458265 0.000000 10 H 1.090289 5.013467 4.305722 2.492953 0.000000 11 C 2.441322 4.659875 5.305502 4.572919 2.637336 12 H 3.455126 4.933663 6.009509 5.564076 3.718499 13 H 2.700199 5.614539 5.935895 4.762979 2.435253 14 C 3.781580 2.637335 4.572919 5.305502 4.659875 15 H 4.664066 2.435253 4.762979 5.935895 5.614539 16 H 4.228388 3.718499 5.564076 6.009509 4.933662 17 S 4.198507 4.667792 5.815155 5.815157 4.667798 18 O 5.244708 5.623717 7.047878 7.047881 5.623724 19 O 4.309110 4.769730 5.500521 5.500516 4.769720 11 12 13 14 15 11 C 0.000000 12 H 1.081369 0.000000 13 H 1.080510 1.798373 0.000000 14 C 2.943851 2.709786 4.024324 0.000000 15 H 4.024324 3.733552 5.104768 1.080510 0.000000 16 H 2.709786 2.097110 3.733552 1.081369 1.798373 17 S 3.138319 3.019094 3.762952 3.138318 3.762949 18 O 3.586848 3.055060 4.141397 3.586845 4.141391 19 O 3.997809 4.173095 4.505801 3.997819 4.505816 16 17 18 19 16 H 0.000000 17 S 3.019095 0.000000 18 O 3.055060 1.406090 0.000000 19 O 4.173104 1.404070 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017296 0.6127058 0.6119742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8553109318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112296614063E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 -0.000274581 0.000005164 -0.000375422 2 6 -0.000274601 -0.000005169 -0.000375454 3 6 -0.000127182 0.000009939 -0.000136160 4 6 0.000056907 -0.000007289 0.000117774 5 6 0.000056891 0.000007293 0.000117743 6 6 -0.000127162 -0.000009942 -0.000136126 7 1 -0.000012075 0.000001131 -0.000014505 8 1 0.000020400 0.000001579 0.000024001 9 1 0.000020394 -0.000001579 0.000023987 10 1 -0.000012075 -0.000001131 -0.000014506 11 6 -0.000408428 -0.000012471 -0.000578581 12 1 -0.000041572 -0.000002221 -0.000057945 13 1 -0.000035230 -0.000001323 -0.000053514 14 6 -0.000408428 0.000012467 -0.000578571 15 1 -0.000035240 0.000001322 -0.000053528 16 1 -0.000041561 0.000002221 -0.000057926 17 16 0.000673936 -0.000000014 0.001193520 18 8 0.000076511 0.000000010 0.000221788 19 8 0.000893096 0.000000014 0.000733426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193520 RMS 0.000291111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004542249 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81687 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804123 0.744223 -0.837300 2 6 0 -0.804121 -0.744224 -0.837301 3 6 0 -1.900683 -1.416565 -0.119366 4 6 0 -2.875299 -0.729133 0.506100 5 6 0 -2.875302 0.729124 0.506100 6 6 0 -1.900687 1.416560 -0.119366 7 1 0 -1.885424 -2.506736 -0.123193 8 1 0 -3.687313 -1.229128 1.032562 9 1 0 -3.687318 1.229117 1.032561 10 1 0 -1.885432 2.506731 -0.123192 11 6 0 0.144526 1.471784 -1.451400 12 1 0 0.964023 1.047830 -2.015323 13 1 0 0.154848 2.552201 -1.452657 14 6 0 0.144529 -1.471782 -1.451403 15 1 0 0.154854 -2.552199 -1.452662 16 1 0 0.964025 -1.047825 -2.015326 17 16 0 1.985164 -0.000001 0.652843 18 8 0 3.152667 -0.000001 -0.130732 19 8 0 1.596440 0.000014 2.002061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 H 3.499700 2.187605 1.090285 2.129727 3.441898 8 H 3.962737 3.470492 2.134039 1.089277 2.184326 9 H 3.470492 3.962737 3.393911 2.184326 1.089277 10 H 2.187605 3.499700 3.923328 3.441898 2.129727 11 C 1.344024 2.487517 3.781501 4.218435 3.674604 12 H 2.146219 2.779484 4.227817 4.924995 4.604299 13 H 2.137072 3.487794 4.664116 4.877056 4.042542 14 C 2.487517 1.344024 2.441365 3.674604 4.218435 15 H 3.487794 2.137072 2.700477 4.042542 4.877056 16 H 2.779484 2.146219 3.455023 4.604299 4.924995 17 S 3.248771 3.248770 4.207465 4.917039 4.917040 18 O 4.087700 4.087698 5.248154 6.105208 6.105210 19 O 3.791902 3.791907 4.328628 4.771374 4.771371 6 7 8 9 10 6 C 0.000000 7 H 3.923328 0.000000 8 H 3.393911 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013468 4.305716 2.492962 0.000000 11 C 2.441365 4.659770 5.305468 4.572962 2.637420 12 H 3.455023 4.932996 6.009083 5.563941 3.718595 13 H 2.700477 5.614538 5.936074 4.763308 2.435629 14 C 3.781501 2.637420 4.572962 5.305468 4.659770 15 H 4.664116 2.435629 4.763308 5.936074 5.614538 16 H 4.227817 3.718595 5.563941 6.009083 4.932996 17 S 4.207468 4.676259 5.816522 5.816525 4.676265 18 O 5.248158 5.627267 7.046228 7.046231 5.627274 19 O 4.328621 4.787889 5.510787 5.510783 4.787878 11 12 13 14 15 11 C 0.000000 12 H 1.081352 0.000000 13 H 1.080467 1.798469 0.000000 14 C 2.943566 2.708878 4.023997 0.000000 15 H 4.023997 3.732499 5.104400 1.080467 0.000000 16 H 2.708878 2.095655 3.732499 1.081352 1.798469 17 S 3.159420 3.042990 3.781127 3.159419 3.781124 18 O 3.599893 3.072425 4.153088 3.599889 4.153083 19 O 4.024992 4.199672 4.530666 4.025003 4.530681 16 17 18 19 16 H 0.000000 17 S 3.042990 0.000000 18 O 3.072423 1.406077 0.000000 19 O 4.199680 1.404100 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916688 0.6111982 0.6089810 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5576382422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113592577163E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 -0.000261705 0.000005188 -0.000355398 2 6 -0.000261686 -0.000005191 -0.000355363 3 6 -0.000121046 0.000009569 -0.000129139 4 6 0.000050324 -0.000006806 0.000104784 5 6 0.000050344 0.000006803 0.000104819 6 6 -0.000121057 -0.000009568 -0.000129169 7 1 -0.000011348 0.000001067 -0.000013498 8 1 0.000018905 0.000001497 0.000021792 9 1 0.000018912 -0.000001497 0.000021807 10 1 -0.000011347 -0.000001067 -0.000013497 11 6 -0.000391263 -0.000011299 -0.000547921 12 1 -0.000040283 -0.000001816 -0.000055307 13 1 -0.000033702 -0.000001144 -0.000050347 14 6 -0.000391277 0.000011293 -0.000547942 15 1 -0.000033692 0.000001144 -0.000050332 16 1 -0.000040296 0.000001817 -0.000055329 17 16 0.000651460 -0.000000016 0.001146231 18 8 0.000063980 0.000000009 0.000203449 19 8 0.000864778 0.000000017 0.000700359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146231 RMS 0.000278705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 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 39 Maximum DWI gradient std dev = 0.004590154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06118 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809532 0.744217 -0.844662 2 6 0 -0.809530 -0.744218 -0.844662 3 6 0 -1.903068 -1.416564 -0.122111 4 6 0 -2.874476 -0.729138 0.508324 5 6 0 -2.874479 0.729129 0.508324 6 6 0 -1.903073 1.416558 -0.122111 7 1 0 -1.888154 -2.506734 -0.126525 8 1 0 -3.683972 -1.229119 1.038652 9 1 0 -3.683977 1.229107 1.038652 10 1 0 -1.888164 2.506729 -0.126525 11 6 0 0.136472 1.471660 -1.462879 12 1 0 0.954453 1.047177 -2.028571 13 1 0 0.146591 2.552038 -1.465049 14 6 0 0.136475 -1.471658 -1.462883 15 1 0 0.146598 -2.552036 -1.465054 16 1 0 0.954453 -1.047172 -2.028575 17 16 0 1.990248 -0.000001 0.661697 18 8 0 3.153768 -0.000001 -0.127758 19 8 0 1.609893 0.000014 2.013326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 H 3.499689 2.187605 1.090281 2.129721 3.441900 8 H 3.962742 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393904 2.184322 1.089271 10 H 2.187605 3.499689 3.923323 3.441900 2.129721 11 C 1.343983 2.487414 3.781430 4.218407 3.674618 12 H 2.145942 2.778915 4.227295 4.924614 4.604097 13 H 2.137117 3.487743 4.664159 4.877209 4.042779 14 C 2.487414 1.343983 2.441400 3.674618 4.218407 15 H 3.487743 2.137117 2.700726 4.042779 4.877209 16 H 2.778915 2.145942 3.454921 4.604097 4.924614 17 S 3.265232 3.265231 4.216504 4.921453 4.921455 18 O 4.095798 4.095796 5.251501 6.105405 6.105406 19 O 3.817794 3.817799 4.348296 4.786048 4.786045 6 7 8 9 10 6 C 0.000000 7 H 3.923323 0.000000 8 H 3.393904 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013463 4.305708 2.492970 0.000000 11 C 2.441400 4.659675 5.305436 4.572998 2.637490 12 H 3.454921 4.932390 6.008690 5.563810 3.718674 13 H 2.700726 5.614535 5.936235 4.763603 2.435965 14 C 3.781430 2.637490 4.572998 5.305436 4.659675 15 H 4.664159 2.435966 4.763603 5.936235 5.614536 16 H 4.227295 3.718674 5.563810 6.008690 4.932390 17 S 4.216508 4.684763 5.818041 5.818043 4.684769 18 O 5.251505 5.630692 7.044568 7.044570 5.630699 19 O 4.348289 4.806150 5.521392 5.521387 4.806140 11 12 13 14 15 11 C 0.000000 12 H 1.081336 0.000000 13 H 1.080427 1.798556 0.000000 14 C 2.943319 2.708066 4.023709 0.000000 15 H 4.023709 3.731556 5.104073 1.080427 0.000000 16 H 2.708066 2.094348 3.731556 1.081336 1.798556 17 S 3.180581 3.067082 3.799344 3.180579 3.799341 18 O 3.612813 3.089767 4.164656 3.612810 4.164651 19 O 4.052249 4.226474 4.555565 4.052260 4.555581 16 17 18 19 16 H 0.000000 17 S 3.067083 0.000000 18 O 3.089767 1.406065 0.000000 19 O 4.226484 1.404127 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817916 0.6096591 0.6059894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2614625435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832068803E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 -0.000250253 0.000005186 -0.000337568 2 6 -0.000250276 -0.000005190 -0.000337605 3 6 -0.000115726 0.000009214 -0.000123166 4 6 0.000044638 -0.000006362 0.000093614 5 6 0.000044624 0.000006367 0.000093584 6 6 -0.000115710 -0.000009218 -0.000123135 7 1 -0.000010725 0.000001013 -0.000012642 8 1 0.000017607 0.000001420 0.000019903 9 1 0.000017602 -0.000001419 0.000019891 10 1 -0.000010723 -0.000001013 -0.000012641 11 6 -0.000375714 -0.000010371 -0.000520430 12 1 -0.000039117 -0.000001488 -0.000052886 13 1 -0.000032296 -0.000001001 -0.000047503 14 6 -0.000375712 0.000010368 -0.000520418 15 1 -0.000032310 0.000001000 -0.000047521 16 1 -0.000039103 0.000001486 -0.000052862 17 16 0.000630759 -0.000000019 0.001103171 18 8 0.000053019 0.000000011 0.000187989 19 8 0.000839417 0.000000017 0.000670227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103171 RMS 0.000267555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004653709 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30548 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814940 0.744210 -0.851961 2 6 0 -0.814939 -0.744211 -0.851962 3 6 0 -1.905458 -1.416560 -0.124844 4 6 0 -2.873724 -0.729142 0.510406 5 6 0 -2.873727 0.729133 0.510406 6 6 0 -1.905462 1.416555 -0.124843 7 1 0 -1.890861 -2.506729 -0.129788 8 1 0 -3.680743 -1.229110 1.044498 9 1 0 -3.680747 1.229098 1.044498 10 1 0 -1.890869 2.506724 -0.129787 11 6 0 0.128404 1.471552 -1.474266 12 1 0 0.944802 1.046587 -2.041852 13 1 0 0.138334 2.551892 -1.477264 14 6 0 0.128407 -1.471550 -1.474269 15 1 0 0.138340 -2.551890 -1.477269 16 1 0 0.944803 -1.046582 -2.041855 17 16 0 1.995377 -0.000001 0.670587 18 8 0 3.154761 -0.000001 -0.124907 19 8 0 1.623516 0.000014 2.024606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 H 3.499677 2.187605 1.090278 2.129715 3.441901 8 H 3.962747 3.470522 2.134042 1.089266 2.184318 9 H 3.470522 3.962747 3.393895 2.184318 1.089266 10 H 2.187605 3.499677 3.923314 3.441901 2.129715 11 C 1.343946 2.487321 3.781366 4.218383 3.674629 12 H 2.145685 2.778395 4.226818 4.924264 4.603907 13 H 2.137159 3.487696 4.664197 4.877346 4.042993 14 C 2.487321 1.343946 2.441430 3.674629 4.218383 15 H 3.487696 2.137159 2.700950 4.042993 4.877346 16 H 2.778395 2.145685 3.454823 4.603907 4.924264 17 S 3.281750 3.281749 4.225619 4.925997 4.925999 18 O 4.103777 4.103775 5.254755 6.105563 6.105565 19 O 3.843765 3.843771 4.368120 4.801004 4.801001 6 7 8 9 10 6 C 0.000000 7 H 3.923314 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492977 0.000000 11 C 2.441430 4.659589 5.305407 4.573028 2.637550 12 H 3.454823 4.931838 6.008329 5.563683 3.718739 13 H 2.700950 5.614532 5.936379 4.763869 2.436267 14 C 3.781366 2.637550 4.573028 5.305407 4.659589 15 H 4.664197 2.436267 4.763869 5.936380 5.614532 16 H 4.226818 3.718739 5.563683 6.008329 4.931838 17 S 4.225622 4.693307 5.819695 5.819697 4.693312 18 O 5.254758 5.634005 7.042892 7.042894 5.634010 19 O 4.368112 4.824523 5.532315 5.532311 4.824510 11 12 13 14 15 11 C 0.000000 12 H 1.081320 0.000000 13 H 1.080389 1.798636 0.000000 14 C 2.943102 2.707335 4.023455 0.000000 15 H 4.023455 3.730706 5.103781 1.080389 0.000000 16 H 2.707335 2.093169 3.730706 1.081320 1.798636 17 S 3.201788 3.091340 3.817594 3.201787 3.817592 18 O 3.625613 3.107080 4.176105 3.625610 4.176101 19 O 4.079569 4.253475 4.580495 4.079580 4.580512 16 17 18 19 16 H 0.000000 17 S 3.091339 0.000000 18 O 3.107078 1.406052 0.000000 19 O 4.253483 1.404154 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720999 0.6080892 0.6030004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9668852498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116020788180E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-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 -0.000240039 0.000005178 -0.000321719 2 6 -0.000240021 -0.000005181 -0.000321686 3 6 -0.000111053 0.000008892 -0.000117922 4 6 0.000039704 -0.000006007 0.000083853 5 6 0.000039719 0.000006003 0.000083883 6 6 -0.000111057 -0.000008891 -0.000117945 7 1 -0.000010186 0.000000965 -0.000011918 8 1 0.000016460 0.000001356 0.000018233 9 1 0.000016464 -0.000001357 0.000018244 10 1 -0.000010187 -0.000000965 -0.000011918 11 6 -0.000361492 -0.000009637 -0.000495543 12 1 -0.000037997 -0.000001222 -0.000050573 13 1 -0.000031030 -0.000000885 -0.000044991 14 6 -0.000361508 0.000009630 -0.000495565 15 1 -0.000031018 0.000000885 -0.000044975 16 1 -0.000038012 0.000001224 -0.000050597 17 16 0.000611453 -0.000000019 0.001063700 18 8 0.000043341 0.000000009 0.000174902 19 8 0.000816459 0.000000020 0.000642534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063700 RMS 0.000257445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004738587 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54979 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820350 0.744201 -0.859203 2 6 0 -0.820348 -0.744203 -0.859204 3 6 0 -1.907854 -1.416555 -0.127569 4 6 0 -2.873038 -0.729145 0.512357 5 6 0 -2.873041 0.729137 0.512357 6 6 0 -1.907859 1.416550 -0.127568 7 1 0 -1.893548 -2.506722 -0.132994 8 1 0 -3.677614 -1.229102 1.050121 9 1 0 -3.677619 1.229090 1.050121 10 1 0 -1.893557 2.506717 -0.132994 11 6 0 0.120328 1.471456 -1.485560 12 1 0 0.935084 1.046052 -2.055147 13 1 0 0.130079 2.551760 -1.489311 14 6 0 0.120331 -1.471454 -1.485564 15 1 0 0.130085 -2.551758 -1.489316 16 1 0 0.935084 -1.046047 -2.055152 17 16 0 2.000545 -0.000001 0.679509 18 8 0 3.155651 -0.000001 -0.122164 19 8 0 1.637305 0.000015 2.035893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 H 3.499663 2.187605 1.090275 2.129709 3.441899 8 H 3.962752 3.470536 2.134044 1.089261 2.184314 9 H 3.470536 3.962752 3.393886 2.184314 1.089261 10 H 2.187605 3.499663 3.923302 3.441899 2.129709 11 C 1.343912 2.487235 3.781306 4.218361 3.674639 12 H 2.145447 2.777919 4.226380 4.923941 4.603729 13 H 2.137199 3.487652 4.664229 4.877472 4.043187 14 C 2.487235 1.343912 2.441454 3.674639 4.218361 15 H 3.487652 2.137199 2.701154 4.043187 4.877472 16 H 2.777918 2.145447 3.454728 4.603729 4.923941 17 S 3.298320 3.298319 4.234805 4.930659 4.930661 18 O 4.111647 4.111646 5.257921 6.105683 6.105684 19 O 3.869815 3.869820 4.388096 4.816226 4.816223 6 7 8 9 10 6 C 0.000000 7 H 3.923302 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134044 4.305690 2.458192 0.000000 10 H 1.090275 5.013439 4.305690 2.492984 0.000000 11 C 2.441454 4.659510 5.305381 4.573054 2.637600 12 H 3.454728 4.931332 6.007994 5.563561 3.718793 13 H 2.701154 5.614526 5.936511 4.764109 2.436540 14 C 3.781306 2.637600 4.573054 5.305381 4.659510 15 H 4.664229 2.436540 4.764109 5.936511 5.614526 16 H 4.226379 3.718793 5.563561 6.007994 4.931332 17 S 4.234809 4.701890 5.821471 5.821474 4.701896 18 O 5.257925 5.637214 7.041197 7.041199 5.637220 19 O 4.388089 4.843008 5.543541 5.543536 4.842997 11 12 13 14 15 11 C 0.000000 12 H 1.081306 0.000000 13 H 1.080354 1.798710 0.000000 14 C 2.942910 2.706674 4.023228 0.000000 15 H 4.023228 3.729936 5.103518 1.080354 0.000000 16 H 2.706674 2.092099 3.729936 1.081306 1.798710 17 S 3.223030 3.115730 3.835871 3.223029 3.835868 18 O 3.638298 3.124350 4.187440 3.638296 4.187436 19 O 4.106945 4.280645 4.605454 4.106957 4.605471 16 17 18 19 16 H 0.000000 17 S 3.115732 0.000000 18 O 3.124351 1.406041 0.000000 19 O 4.280655 1.404180 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625945 0.6064895 0.6000152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6740046409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163411678E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000230785 0.000005149 -0.000307368 2 6 -0.000230810 -0.000005152 -0.000307409 3 6 -0.000106923 0.000008596 -0.000113392 4 6 0.000035473 -0.000005678 0.000075394 5 6 0.000035463 0.000005682 0.000075370 6 6 -0.000106911 -0.000008600 -0.000113363 7 1 -0.000009720 0.000000924 -0.000011301 8 1 0.000015465 0.000001297 0.000016789 9 1 0.000015462 -0.000001296 0.000016780 10 1 -0.000009718 -0.000000925 -0.000011299 11 6 -0.000348359 -0.000009049 -0.000472871 12 1 -0.000036962 -0.000001010 -0.000048443 13 1 -0.000029831 -0.000000792 -0.000042686 14 6 -0.000348354 0.000009048 -0.000472857 15 1 -0.000029846 0.000000792 -0.000042703 16 1 -0.000036948 0.000001006 -0.000048420 17 16 0.000593205 -0.000000021 0.001027197 18 8 0.000034695 0.000000009 0.000163739 19 8 0.000795403 0.000000020 0.000616843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027197 RMS 0.000248181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004843476 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79410 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825761 0.744193 -0.866393 2 6 0 -0.825760 -0.744194 -0.866395 3 6 0 -1.910259 -1.416549 -0.130291 4 6 0 -2.872411 -0.729148 0.514189 5 6 0 -2.872414 0.729140 0.514189 6 6 0 -1.910263 1.416544 -0.130290 7 1 0 -1.896224 -2.506714 -0.136159 8 1 0 -3.674576 -1.229094 1.055542 9 1 0 -3.674581 1.229082 1.055542 10 1 0 -1.896232 2.506709 -0.136157 11 6 0 0.112247 1.471370 -1.496764 12 1 0 0.925307 1.045564 -2.068442 13 1 0 0.121831 2.551640 -1.501199 14 6 0 0.112250 -1.471368 -1.496767 15 1 0 0.121836 -2.551638 -1.501204 16 1 0 0.925309 -1.045559 -2.068445 17 16 0 2.005746 -0.000002 0.688457 18 8 0 3.156442 0.000000 -0.119517 19 8 0 1.651258 0.000015 2.047184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 H 3.499647 2.187605 1.090271 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089256 2.184309 9 H 3.470551 3.962757 3.393876 2.184309 1.089256 10 H 2.187605 3.499647 3.923287 3.441896 2.129703 11 C 1.343880 2.487156 3.781250 4.218341 3.674648 12 H 2.145225 2.777479 4.225975 4.923642 4.603563 13 H 2.137235 3.487610 4.664257 4.877586 4.043364 14 C 2.487156 1.343880 2.441476 3.674648 4.218340 15 H 3.487610 2.137235 2.701340 4.043364 4.877586 16 H 2.777479 2.145225 3.454637 4.603563 4.923642 17 S 3.314939 3.314937 4.244060 4.935427 4.935429 18 O 4.119416 4.119415 5.261006 6.105760 6.105762 19 O 3.895941 3.895947 4.408225 4.831701 4.831697 6 7 8 9 10 6 C 0.000000 7 H 3.923287 0.000000 8 H 3.393876 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 C 2.441476 4.659437 5.305356 4.573077 2.637644 12 H 3.454637 4.930866 6.007685 5.563446 3.718838 13 H 2.701340 5.614519 5.936630 4.764328 2.436788 14 C 3.781250 2.637644 4.573077 5.305356 4.659437 15 H 4.664257 2.436788 4.764328 5.936630 5.614519 16 H 4.225975 3.718838 5.563446 6.007685 4.930866 17 S 4.244063 4.710517 5.823356 5.823359 4.710521 18 O 5.261008 5.640330 7.039477 7.039480 5.640335 19 O 4.408217 4.861615 5.555049 5.555044 4.861602 11 12 13 14 15 11 C 0.000000 12 H 1.081293 0.000000 13 H 1.080321 1.798778 0.000000 14 C 2.942738 2.706071 4.023022 0.000000 15 H 4.023022 3.729234 5.103277 1.080321 0.000000 16 H 2.706071 2.091123 3.729234 1.081293 1.798778 17 S 3.244297 3.140231 3.854167 3.244296 3.854164 18 O 3.650871 3.141572 4.198663 3.650869 4.198660 19 O 4.134369 4.307964 4.630438 4.134381 4.630456 16 17 18 19 16 H 0.000000 17 S 3.140230 0.000000 18 O 3.141571 1.406031 0.000000 19 O 4.307973 1.404208 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532754 0.6048610 0.5970352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3829118791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118263711591E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 -0.000222333 0.000005123 -0.000294351 2 6 -0.000222315 -0.000005127 -0.000294314 3 6 -0.000103218 0.000008329 -0.000109321 4 6 0.000031818 -0.000005421 0.000067896 5 6 0.000031832 0.000005419 0.000067923 6 6 -0.000103220 -0.000008327 -0.000109339 7 1 -0.000009312 0.000000890 -0.000010769 8 1 0.000014583 0.000001246 0.000015491 9 1 0.000014586 -0.000001247 0.000015498 10 1 -0.000009314 -0.000000889 -0.000010770 11 6 -0.000336066 -0.000008586 -0.000451938 12 1 -0.000035931 -0.000000830 -0.000046371 13 1 -0.000028739 -0.000000718 -0.000040622 14 6 -0.000336084 0.000008579 -0.000451964 15 1 -0.000028725 0.000000718 -0.000040606 16 1 -0.000035946 0.000000834 -0.000046395 17 16 0.000575720 -0.000000020 0.000993108 18 8 0.000026852 0.000000009 0.000154106 19 8 0.000775813 0.000000019 0.000592740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993108 RMS 0.000239589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004971903 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03841 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831177 0.744183 -0.873537 2 6 0 -0.831175 -0.744185 -0.873538 3 6 0 -1.912673 -1.416542 -0.133015 4 6 0 -2.871838 -0.729151 0.515909 5 6 0 -2.871841 0.729142 0.515909 6 6 0 -1.912678 1.416536 -0.133015 7 1 0 -1.898892 -2.506705 -0.139290 8 1 0 -3.671619 -1.229086 1.060777 9 1 0 -3.671623 1.229075 1.060777 10 1 0 -1.898900 2.506699 -0.139289 11 6 0 0.104163 1.471292 -1.507877 12 1 0 0.915486 1.045115 -2.081720 13 1 0 0.113592 2.551529 -1.512936 14 6 0 0.104166 -1.471290 -1.507881 15 1 0 0.113598 -2.551527 -1.512941 16 1 0 0.915486 -1.045111 -2.081726 17 16 0 2.010974 -0.000002 0.697429 18 8 0 3.157135 0.000000 -0.116952 19 8 0 1.665371 0.000015 2.058472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 H 3.499629 2.187605 1.090268 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184304 9 H 3.470566 3.962761 3.393867 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129697 11 C 1.343851 2.487083 3.781198 4.218322 3.674656 12 H 2.145018 2.777071 4.225600 4.923365 4.603408 13 H 2.137269 3.487570 4.664281 4.877691 4.043528 14 C 2.487082 1.343851 2.441494 3.674656 4.218322 15 H 3.487570 2.137269 2.701511 4.043528 4.877691 16 H 2.777071 2.145018 3.454551 4.603408 4.923365 17 S 3.331601 3.331600 4.253379 4.940290 4.940292 18 O 4.127089 4.127087 5.264011 6.105792 6.105793 19 O 3.922144 3.922149 4.428504 4.847416 4.847413 6 7 8 9 10 6 C 0.000000 7 H 3.923270 0.000000 8 H 3.393867 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 C 2.441494 4.659369 5.305333 4.573097 2.637682 12 H 3.454551 4.930435 6.007397 5.563336 3.718876 13 H 2.701511 5.614510 5.936739 4.764530 2.437015 14 C 3.781198 2.637682 4.573097 5.305333 4.659369 15 H 4.664281 2.437015 4.764530 5.936740 5.614510 16 H 4.225600 3.718876 5.563336 6.007397 4.930434 17 S 4.253383 4.719185 5.825336 5.825338 4.719191 18 O 5.264014 5.643357 7.037726 7.037728 5.643362 19 O 4.428496 4.880345 5.566825 5.566820 4.880333 11 12 13 14 15 11 C 0.000000 12 H 1.081281 0.000000 13 H 1.080290 1.798842 0.000000 14 C 2.942582 2.705518 4.022833 0.000000 15 H 4.022833 3.728588 5.103056 1.080290 0.000000 16 H 2.705518 2.090226 3.728588 1.081281 1.798842 17 S 3.265579 3.164812 3.872478 3.265578 3.872474 18 O 3.663333 3.158729 4.209777 3.663332 4.209774 19 O 4.161835 4.335407 4.655448 4.161848 4.655466 16 17 18 19 16 H 0.000000 17 S 3.164814 0.000000 18 O 3.158731 1.406024 0.000000 19 O 4.335418 1.404237 2.637771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441423 0.6032048 0.5940614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0936935561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119324657471E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-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 -0.000214454 0.000005070 -0.000282261 2 6 -0.000214474 -0.000005071 -0.000282300 3 6 -0.000099845 0.000008081 -0.000105704 4 6 0.000028668 -0.000005178 0.000061287 5 6 0.000028659 0.000005181 0.000061266 6 6 -0.000099836 -0.000008084 -0.000105681 7 1 -0.000008950 0.000000859 -0.000010306 8 1 0.000013807 0.000001203 0.000014344 9 1 0.000013805 -0.000001202 0.000014338 10 1 -0.000008947 -0.000000859 -0.000010302 11 6 -0.000324422 -0.000008195 -0.000432449 12 1 -0.000034951 -0.000000693 -0.000044442 13 1 -0.000027679 -0.000000659 -0.000038689 14 6 -0.000324416 0.000008195 -0.000432434 15 1 -0.000027694 0.000000658 -0.000038703 16 1 -0.000034938 0.000000687 -0.000044422 17 16 0.000558776 -0.000000023 0.000960935 18 8 0.000019602 0.000000011 0.000145655 19 8 0.000757288 0.000000020 0.000569869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960935 RMS 0.000231517 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120714 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28272 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836596 0.744173 -0.880636 2 6 0 -0.836594 -0.744174 -0.880637 3 6 0 -1.915100 -1.416533 -0.135745 4 6 0 -2.871313 -0.729153 0.517527 5 6 0 -2.871316 0.729144 0.517527 6 6 0 -1.915104 1.416528 -0.135744 7 1 0 -1.901558 -2.506695 -0.142400 8 1 0 -3.668734 -1.229079 1.065842 9 1 0 -3.668738 1.229068 1.065842 10 1 0 -1.901565 2.506689 -0.142398 11 6 0 0.096080 1.471219 -1.518901 12 1 0 0.905628 1.044700 -2.094972 13 1 0 0.105367 2.551426 -1.524529 14 6 0 0.096083 -1.471218 -1.518904 15 1 0 0.105371 -2.551424 -1.524535 16 1 0 0.905629 -1.044696 -2.094975 17 16 0 2.016225 -0.000002 0.706421 18 8 0 3.157732 0.000000 -0.114463 19 8 0 1.679642 0.000016 2.069755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 H 3.499610 2.187605 1.090265 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184299 9 H 3.470580 3.962765 3.393857 2.184299 1.089245 10 H 2.187605 3.499610 3.923252 3.441887 2.129691 11 C 1.343824 2.487013 3.781148 4.218305 3.674664 12 H 2.144824 2.776692 4.225250 4.923107 4.603262 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 C 2.487013 1.343824 2.441511 3.674664 4.218305 15 H 3.487530 2.137301 2.701669 4.043679 4.877788 16 H 2.776692 2.144824 3.454469 4.603262 4.923107 17 S 3.348304 3.348302 4.262760 4.945238 4.945239 18 O 4.134667 4.134666 5.266939 6.105773 6.105774 19 O 3.948421 3.948427 4.448934 4.863362 4.863358 6 7 8 9 10 6 C 0.000000 7 H 3.923252 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090265 5.013384 4.305658 2.493003 0.000000 11 C 2.441511 4.659304 5.305312 4.573116 2.637716 12 H 3.454469 4.930033 6.007129 5.563232 3.718909 13 H 2.701670 5.614500 5.936840 4.764716 2.437224 14 C 3.781148 2.637716 4.573116 5.305312 4.659304 15 H 4.664301 2.437224 4.764716 5.936840 5.614500 16 H 4.225250 3.718909 5.563232 6.007129 4.930033 17 S 4.262763 4.727899 5.827399 5.827401 4.727904 18 O 5.266941 5.646300 7.035936 7.035938 5.646304 19 O 4.448925 4.899206 5.578857 5.578851 4.899191 11 12 13 14 15 11 C 0.000000 12 H 1.081269 0.000000 13 H 1.080261 1.798901 0.000000 14 C 2.942437 2.705006 4.022658 0.000000 15 H 4.022658 3.727991 5.102850 1.080261 0.000000 16 H 2.705006 2.089395 3.727991 1.081269 1.798901 17 S 3.286869 3.189456 3.890798 3.286868 3.890795 18 O 3.675682 3.175812 4.220781 3.675681 4.220779 19 O 4.189339 4.362959 4.680482 4.189351 4.680502 16 17 18 19 16 H 0.000000 17 S 3.189456 0.000000 18 O 3.175812 1.406019 0.000000 19 O 4.362968 1.404267 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351944 0.6015220 0.5910950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8064310457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120348522933E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 -0.000207047 0.000005016 -0.000271005 2 6 -0.000207030 -0.000005021 -0.000270972 3 6 -0.000096712 0.000007860 -0.000102348 4 6 0.000025904 -0.000004991 0.000055305 5 6 0.000025917 0.000004989 0.000055329 6 6 -0.000096712 -0.000007859 -0.000102365 7 1 -0.000008619 0.000000833 -0.000009893 8 1 0.000013106 0.000001162 0.000013290 9 1 0.000013108 -0.000001163 0.000013295 10 1 -0.000008621 -0.000000832 -0.000009896 11 6 -0.000313221 -0.000007882 -0.000414021 12 1 -0.000033950 -0.000000568 -0.000042542 13 1 -0.000026690 -0.000000611 -0.000036914 14 6 -0.000313239 0.000007875 -0.000414046 15 1 -0.000026677 0.000000611 -0.000036903 16 1 -0.000033963 0.000000574 -0.000042562 17 16 0.000542155 -0.000000021 0.000930225 18 8 0.000012786 0.000000008 0.000138094 19 8 0.000739505 0.000000021 0.000547929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930225 RMS 0.000223836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292956 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52703 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842020 0.744162 -0.887695 2 6 0 -0.842018 -0.744164 -0.887696 3 6 0 -1.917538 -1.416525 -0.138484 4 6 0 -2.870832 -0.729155 0.519049 5 6 0 -2.870835 0.729146 0.519049 6 6 0 -1.917543 1.416519 -0.138484 7 1 0 -1.904224 -2.506684 -0.145496 8 1 0 -3.665914 -1.229072 1.070747 9 1 0 -3.665918 1.229061 1.070747 10 1 0 -1.904232 2.506678 -0.145495 11 6 0 0.088002 1.471151 -1.529835 12 1 0 0.895743 1.044313 -2.108180 13 1 0 0.097156 2.551329 -1.535985 14 6 0 0.088004 -1.471150 -1.529839 15 1 0 0.097161 -2.551327 -1.535991 16 1 0 0.895743 -1.044308 -2.108185 17 16 0 2.021494 -0.000002 0.715433 18 8 0 3.158229 0.000000 -0.112043 19 8 0 1.694071 0.000016 2.081029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 H 3.499590 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470594 2.134057 1.089240 2.184294 9 H 3.470594 3.962768 3.393847 2.184294 1.089240 10 H 2.187606 3.499590 3.923232 3.441882 2.129686 11 C 1.343800 2.486946 3.781101 4.218290 3.674672 12 H 2.144643 2.776336 4.224923 4.922866 4.603126 13 H 2.137331 3.487492 4.664318 4.877878 4.043821 14 C 2.486946 1.343800 2.441527 3.674672 4.218290 15 H 3.487492 2.137331 2.701817 4.043821 4.877878 16 H 2.776336 2.144643 3.454391 4.603126 4.922866 17 S 3.365042 3.365041 4.272200 4.950262 4.950264 18 O 4.142150 4.142148 5.269787 6.105696 6.105698 19 O 3.974775 3.974781 4.469514 4.879531 4.879527 6 7 8 9 10 6 C 0.000000 7 H 3.923232 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305648 2.458133 0.000000 10 H 1.090263 5.013362 4.305648 2.493009 0.000000 11 C 2.441527 4.659241 5.305292 4.573134 2.637747 12 H 3.454391 4.929657 6.006877 5.563135 3.718939 13 H 2.701817 5.614488 5.936934 4.764890 2.437419 14 C 3.781101 2.637747 4.573134 5.305292 4.659241 15 H 4.664318 2.437419 4.764890 5.936934 5.614488 16 H 4.224923 3.718939 5.563135 6.006877 4.929657 17 S 4.272203 4.736656 5.829535 5.829537 4.736663 18 O 5.269790 5.649160 7.034099 7.034101 5.649165 19 O 4.469505 4.918199 5.591133 5.591128 4.918186 11 12 13 14 15 11 C 0.000000 12 H 1.081259 0.000000 13 H 1.080234 1.798957 0.000000 14 C 2.942301 2.704528 4.022494 0.000000 15 H 4.022494 3.727434 5.102656 1.080234 0.000000 16 H 2.704528 2.088621 3.727433 1.081259 1.798957 17 S 3.308159 3.214140 3.909124 3.308158 3.909121 18 O 3.687915 3.192803 4.231673 3.687914 4.231671 19 O 4.216876 4.390598 4.705542 4.216889 4.705562 16 17 18 19 16 H 0.000000 17 S 3.214142 0.000000 18 O 3.192805 1.406016 0.000000 19 O 4.390610 1.404301 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264307 0.5998136 0.5881371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212016784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121336990227E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 -0.000199914 0.000004963 -0.000260258 2 6 -0.000199934 -0.000004962 -0.000260296 3 6 -0.000093759 0.000007656 -0.000099245 4 6 0.000023487 -0.000004841 0.000049906 5 6 0.000023479 0.000004843 0.000049887 6 6 -0.000093753 -0.000007659 -0.000099223 7 1 -0.000008322 0.000000808 -0.000009529 8 1 0.000012470 0.000001128 0.000012328 9 1 0.000012468 -0.000001127 0.000012324 10 1 -0.000008319 -0.000000809 -0.000009525 11 6 -0.000302351 -0.000007603 -0.000396456 12 1 -0.000032972 -0.000000480 -0.000040743 13 1 -0.000025698 -0.000000575 -0.000035212 14 6 -0.000302345 0.000007604 -0.000396442 15 1 -0.000025714 0.000000574 -0.000035223 16 1 -0.000032961 0.000000472 -0.000040724 17 16 0.000525690 -0.000000026 0.000900587 18 8 0.000006256 0.000000010 0.000131192 19 8 0.000722192 0.000000023 0.000526651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900587 RMS 0.000216434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492670 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77134 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847447 0.744151 -0.894715 2 6 0 -0.847446 -0.744152 -0.894717 3 6 0 -1.919991 -1.416516 -0.141236 4 6 0 -2.870393 -0.729156 0.520479 5 6 0 -2.870395 0.729148 0.520479 6 6 0 -1.919994 1.416510 -0.141235 7 1 0 -1.906896 -2.506672 -0.148587 8 1 0 -3.663154 -1.229065 1.075503 9 1 0 -3.663158 1.229054 1.075504 10 1 0 -1.906902 2.506667 -0.148585 11 6 0 0.079930 1.471087 -1.540680 12 1 0 0.885841 1.043949 -2.121337 13 1 0 0.088965 2.551236 -1.547309 14 6 0 0.079933 -1.471085 -1.540684 15 1 0 0.088969 -2.551235 -1.547315 16 1 0 0.885841 -1.043945 -2.121340 17 16 0 2.026777 -0.000003 0.724461 18 8 0 3.158624 0.000000 -0.109689 19 8 0 1.708660 0.000017 2.092292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 H 3.499569 2.187606 1.090260 2.129680 3.441876 8 H 3.962770 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962770 3.393837 2.184289 1.089235 10 H 2.187606 3.499569 3.923211 3.441876 2.129680 11 C 1.343777 2.486881 3.781055 4.218276 3.674680 12 H 2.144473 2.776002 4.224615 4.922639 4.602998 13 H 2.137359 3.487453 4.664332 4.877962 4.043954 14 C 2.486881 1.343777 2.441541 3.674680 4.218276 15 H 3.487453 2.137359 2.701956 4.043954 4.877962 16 H 2.776002 2.144473 3.454318 4.602998 4.922639 17 S 3.381813 3.381812 4.281695 4.955355 4.955357 18 O 4.149534 4.149533 5.272555 6.105557 6.105558 19 O 4.001204 4.001211 4.490247 4.895918 4.895914 6 7 8 9 10 6 C 0.000000 7 H 3.923211 0.000000 8 H 3.393837 2.493014 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090260 5.013339 4.305637 2.493014 0.000000 11 C 2.441542 4.659181 5.305273 4.573151 2.637776 12 H 3.454318 4.929303 6.006641 5.563042 3.718966 13 H 2.701956 5.614474 5.937021 4.765054 2.437602 14 C 3.781055 2.637776 4.573151 5.305273 4.659181 15 H 4.664332 2.437602 4.765054 5.937021 5.614474 16 H 4.224615 3.718966 5.563042 6.006641 4.929303 17 S 4.281698 4.745460 5.831736 5.831738 4.745465 18 O 5.272557 5.651939 7.032207 7.032209 5.651942 19 O 4.490237 4.937335 5.603650 5.603644 4.937319 11 12 13 14 15 11 C 0.000000 12 H 1.081249 0.000000 13 H 1.080208 1.799009 0.000000 14 C 2.942172 2.704079 4.022337 0.000000 15 H 4.022337 3.726909 5.102471 1.080208 0.000000 16 H 2.704079 2.087894 3.726909 1.081249 1.799009 17 S 3.329442 3.238848 3.927452 3.329440 3.927449 18 O 3.700025 3.209688 4.242448 3.700025 4.242447 19 O 4.244443 4.418314 4.730627 4.244457 4.730648 16 17 18 19 16 H 0.000000 17 S 3.238848 0.000000 18 O 3.209689 1.406017 0.000000 19 O 4.418324 1.404336 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178506 0.5980806 0.5851888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2380788969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122291249253E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 -0.000193008 0.000004892 -0.000249973 2 6 -0.000192993 -0.000004901 -0.000249940 3 6 -0.000090923 0.000007461 -0.000096273 4 6 0.000021295 -0.000004677 0.000044897 5 6 0.000021305 0.000004677 0.000044917 6 6 -0.000090922 -0.000007460 -0.000096289 7 1 -0.000008037 0.000000788 -0.000009185 8 1 0.000011879 0.000001093 0.000011425 9 1 0.000011881 -0.000001094 0.000011430 10 1 -0.000008039 -0.000000788 -0.000009189 11 6 -0.000291625 -0.000007374 -0.000379464 12 1 -0.000031956 -0.000000387 -0.000038946 13 1 -0.000024767 -0.000000541 -0.000033617 14 6 -0.000291644 0.000007366 -0.000379490 15 1 -0.000024753 0.000000542 -0.000033609 16 1 -0.000031969 0.000000395 -0.000038965 17 16 0.000509287 -0.000000033 0.000871722 18 8 -0.000000135 0.000000015 0.000124775 19 8 0.000705123 0.000000026 0.000505774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871722 RMS 0.000209224 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718280 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01565 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852878 0.744139 -0.901699 2 6 0 -0.852877 -0.744141 -0.901700 3 6 0 -1.922456 -1.416506 -0.144002 4 6 0 -2.869991 -0.729157 0.521820 5 6 0 -2.869994 0.729149 0.521821 6 6 0 -1.922460 1.416501 -0.144002 7 1 0 -1.909573 -2.506661 -0.151677 8 1 0 -3.660450 -1.229059 1.080116 9 1 0 -3.660455 1.229047 1.080116 10 1 0 -1.909581 2.506655 -0.151676 11 6 0 0.071870 1.471024 -1.551435 12 1 0 0.875931 1.043606 -2.134427 13 1 0 0.080794 2.551148 -1.558505 14 6 0 0.071872 -1.471023 -1.551440 15 1 0 0.080798 -2.551146 -1.558512 16 1 0 0.875930 -1.043602 -2.134433 17 16 0 2.032069 -0.000003 0.733507 18 8 0 3.158911 0.000001 -0.107399 19 8 0 1.723410 0.000017 2.103543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 H 3.499548 2.187606 1.090257 2.129676 3.441870 8 H 3.962772 3.470621 2.134064 1.089230 2.184283 9 H 3.470621 3.962772 3.393827 2.184283 1.089230 10 H 2.187606 3.499548 3.923190 3.441870 2.129676 11 C 1.343756 2.486819 3.781010 4.218262 3.674688 12 H 2.144314 2.775686 4.224324 4.922426 4.602878 13 H 2.137386 3.487414 4.664344 4.878042 4.044080 14 C 2.486819 1.343756 2.441556 3.674688 4.218262 15 H 3.487414 2.137386 2.702087 4.044080 4.878042 16 H 2.775685 2.144314 3.454249 4.602878 4.922426 17 S 3.398613 3.398611 4.291244 4.960512 4.960514 18 O 4.156814 4.156814 5.275236 6.105346 6.105347 19 O 4.027711 4.027718 4.511135 4.912523 4.912518 6 7 8 9 10 6 C 0.000000 7 H 3.923190 0.000000 8 H 3.393827 2.493020 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013316 4.305626 2.493020 0.000000 11 C 2.441556 4.659122 5.305255 4.573168 2.637804 12 H 3.454249 4.928968 6.006418 5.562955 3.718991 13 H 2.702087 5.614459 5.937103 4.765209 2.437774 14 C 3.781010 2.637804 4.573168 5.305255 4.659122 15 H 4.664344 2.437774 4.765209 5.937104 5.614459 16 H 4.224324 3.718991 5.562955 6.006417 4.928968 17 S 4.291248 4.754307 5.833995 5.833998 4.754313 18 O 5.275239 5.654630 7.030254 7.030256 5.654634 19 O 4.511126 4.956613 5.616403 5.616397 4.956599 11 12 13 14 15 11 C 0.000000 12 H 1.081240 0.000000 13 H 1.080184 1.799058 0.000000 14 C 2.942047 2.703654 4.022187 0.000000 15 H 4.022187 3.726414 5.102294 1.080184 0.000000 16 H 2.703653 2.087208 3.726413 1.081240 1.799058 17 S 3.350711 3.263560 3.945779 3.350710 3.945775 18 O 3.712003 3.226446 4.253100 3.712004 4.253099 19 O 4.272038 4.446087 4.755739 4.272053 4.755760 16 17 18 19 16 H 0.000000 17 S 3.263562 0.000000 18 O 3.226449 1.406021 0.000000 19 O 4.446100 1.404375 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094532 0.5963240 0.5822511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571366271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212090838E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-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 -0.000186180 0.000004812 -0.000239902 2 6 -0.000186197 -0.000004807 -0.000239939 3 6 -0.000088170 0.000007270 -0.000093434 4 6 0.000019310 -0.000004536 0.000040268 5 6 0.000019302 0.000004537 0.000040252 6 6 -0.000088163 -0.000007272 -0.000093411 7 1 -0.000007771 0.000000767 -0.000008874 8 1 0.000011325 0.000001066 0.000010580 9 1 0.000011324 -0.000001065 0.000010577 10 1 -0.000007767 -0.000000768 -0.000008868 11 6 -0.000281001 -0.000007144 -0.000362947 12 1 -0.000030941 -0.000000327 -0.000037217 13 1 -0.000023811 -0.000000516 -0.000032059 14 6 -0.000280995 0.000007146 -0.000362932 15 1 -0.000023827 0.000000515 -0.000032067 16 1 -0.000030930 0.000000317 -0.000037201 17 16 0.000492792 -0.000000036 0.000843309 18 8 -0.000006407 0.000000016 0.000118661 19 8 0.000688108 0.000000027 0.000485202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843309 RMS 0.000202129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963018 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25995 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858311 0.744127 -0.908646 2 6 0 -0.858310 -0.744128 -0.908647 3 6 0 -1.924937 -1.416497 -0.146787 4 6 0 -2.869628 -0.729158 0.523076 5 6 0 -2.869630 0.729150 0.523076 6 6 0 -1.924940 1.416491 -0.146785 7 1 0 -1.912262 -2.506649 -0.154773 8 1 0 -3.657802 -1.229052 1.084590 9 1 0 -3.657805 1.229041 1.084590 10 1 0 -1.912268 2.506643 -0.154770 11 6 0 0.063825 1.470963 -1.562098 12 1 0 0.866021 1.043279 -2.147444 13 1 0 0.072648 2.551062 -1.569576 14 6 0 0.063827 -1.470962 -1.562103 15 1 0 0.072652 -2.551061 -1.569583 16 1 0 0.866022 -1.043276 -2.147448 17 16 0 2.037369 -0.000003 0.742571 18 8 0 3.159083 0.000001 -0.105174 19 8 0 1.738325 0.000018 2.114780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 H 3.499525 2.187606 1.090255 2.129671 3.441863 8 H 3.962773 3.470634 2.134068 1.089225 2.184277 9 H 3.470634 3.962773 3.393817 2.184277 1.089225 10 H 2.187606 3.499525 3.923168 3.441863 2.129671 11 C 1.343736 2.486757 3.780966 4.218250 3.674697 12 H 2.144163 2.775385 4.224047 4.922224 4.602765 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 C 2.486757 1.343736 2.441570 3.674697 4.218250 15 H 3.487376 2.137412 2.702211 4.044201 4.878117 16 H 2.775385 2.144163 3.454184 4.602765 4.922224 17 S 3.415437 3.415435 4.300846 4.965729 4.965730 18 O 4.163981 4.163981 5.277826 6.105057 6.105058 19 O 4.054296 4.054304 4.532183 4.929346 4.929341 6 7 8 9 10 6 C 0.000000 7 H 3.923168 0.000000 8 H 3.393817 2.493026 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090255 5.013292 4.305615 2.493026 0.000000 11 C 2.441570 4.659064 5.305238 4.573185 2.637831 12 H 3.454184 4.928649 6.006206 5.562873 3.719016 13 H 2.702211 5.614443 5.937181 4.765357 2.437939 14 C 3.780966 2.637831 4.573185 5.305238 4.659064 15 H 4.664354 2.437938 4.765357 5.937181 5.614443 16 H 4.224047 3.719015 5.562873 6.006206 4.928649 17 S 4.300849 4.763201 5.836309 5.836312 4.763206 18 O 5.277827 5.657233 7.028230 7.028232 5.657236 19 O 4.532172 4.976046 5.629395 5.629388 4.976029 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.080161 1.799105 0.000000 14 C 2.941925 2.703248 4.022041 0.000000 15 H 4.022041 3.725941 5.102123 1.080161 0.000000 16 H 2.703248 2.086555 3.725941 1.081232 1.799105 17 S 3.371961 3.288264 3.964100 3.371959 3.964097 18 O 3.723839 3.243058 4.263621 3.723839 4.263621 19 O 4.299659 4.473909 4.780877 4.299673 4.780899 16 17 18 19 16 H 0.000000 17 S 3.288264 0.000000 18 O 3.243060 1.406028 0.000000 19 O 4.473920 1.404416 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012384 0.5945444 0.5793248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784449075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124099992148E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 -0.000179419 0.000004736 -0.000230082 2 6 -0.000179409 -0.000004745 -0.000230053 3 6 -0.000085454 0.000007096 -0.000090606 4 6 0.000017441 -0.000004427 0.000035864 5 6 0.000017450 0.000004426 0.000035882 6 6 -0.000085452 -0.000007095 -0.000090622 7 1 -0.000007511 0.000000748 -0.000008565 8 1 0.000010793 0.000001036 0.000009770 9 1 0.000010794 -0.000001036 0.000009772 10 1 -0.000007514 -0.000000748 -0.000008571 11 6 -0.000270347 -0.000006943 -0.000346678 12 1 -0.000029879 -0.000000256 -0.000035476 13 1 -0.000022887 -0.000000494 -0.000030556 14 6 -0.000270366 0.000006934 -0.000346702 15 1 -0.000022873 0.000000494 -0.000030552 16 1 -0.000029890 0.000000266 -0.000035492 17 16 0.000476188 -0.000000038 0.000815180 18 8 -0.000012673 0.000000016 0.000112743 19 8 0.000671008 0.000000029 0.000464746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815180 RMS 0.000195098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243262 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50426 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863745 0.744114 -0.915556 2 6 0 -0.863743 -0.744116 -0.915557 3 6 0 -1.927432 -1.416487 -0.149589 4 6 0 -2.869301 -0.729159 0.524246 5 6 0 -2.869304 0.729150 0.524246 6 6 0 -1.927436 1.416481 -0.149588 7 1 0 -1.914961 -2.506637 -0.157877 8 1 0 -3.655207 -1.229046 1.088926 9 1 0 -3.655211 1.229035 1.088926 10 1 0 -1.914969 2.506631 -0.157876 11 6 0 0.055799 1.470904 -1.572666 12 1 0 0.856123 1.042968 -2.160372 13 1 0 0.064530 2.550979 -1.580523 14 6 0 0.055800 -1.470903 -1.572672 15 1 0 0.064534 -2.550977 -1.580530 16 1 0 0.856122 -1.042964 -2.160378 17 16 0 2.042672 -0.000004 0.751652 18 8 0 3.159131 0.000001 -0.103018 19 8 0 1.753411 0.000019 2.126001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 H 3.499502 2.187606 1.090252 2.129667 3.441857 8 H 3.962773 3.470646 2.134072 1.089219 2.184271 9 H 3.470646 3.962773 3.393807 2.184271 1.089219 10 H 2.187606 3.499502 3.923147 3.441857 2.129667 11 C 1.343718 2.486697 3.780923 4.218238 3.674706 12 H 2.144021 2.775099 4.223783 4.922032 4.602658 13 H 2.137437 3.487337 4.664362 4.878188 4.044316 14 C 2.486697 1.343718 2.441585 3.674706 4.218238 15 H 3.487337 2.137437 2.702330 4.044316 4.878189 16 H 2.775098 2.144021 3.454123 4.602658 4.922032 17 S 3.432281 3.432279 4.310497 4.971002 4.971004 18 O 4.171025 4.171025 5.280315 6.104681 6.104682 19 O 4.080962 4.080970 4.553395 4.946392 4.946387 6 7 8 9 10 6 C 0.000000 7 H 3.923147 0.000000 8 H 3.393807 2.493032 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013268 4.305604 2.493032 0.000000 11 C 2.441585 4.659008 5.305221 4.573202 2.637857 12 H 3.454123 4.928345 6.006004 5.562796 3.719039 13 H 2.702330 5.614426 5.937255 4.765498 2.438095 14 C 3.780923 2.637857 4.573202 5.305221 4.659008 15 H 4.664362 2.438096 4.765498 5.937255 5.614426 16 H 4.223783 3.719039 5.562796 6.006004 4.928345 17 S 4.310502 4.772139 5.838675 5.838678 4.772146 18 O 5.280317 5.659740 7.026129 7.026131 5.659743 19 O 4.553385 4.995635 5.642630 5.642624 4.995619 11 12 13 14 15 11 C 0.000000 12 H 1.081224 0.000000 13 H 1.080139 1.799150 0.000000 14 C 2.941806 2.702860 4.021898 0.000000 15 H 4.021898 3.725490 5.101956 1.080139 0.000000 16 H 2.702860 2.085931 3.725489 1.081224 1.799150 17 S 3.393183 3.312940 3.982411 3.393182 3.982408 18 O 3.735517 3.259498 4.273998 3.735519 4.273999 19 O 4.327301 4.501763 4.806042 4.327317 4.806065 16 17 18 19 16 H 0.000000 17 S 3.312942 0.000000 18 O 3.259503 1.406037 0.000000 19 O 4.501776 1.404460 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932060 0.5927425 0.5764108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4020756517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124955194408E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 -0.000172619 0.000004643 -0.000220283 2 6 -0.000172633 -0.000004639 -0.000220315 3 6 -0.000082763 0.000006915 -0.000087847 4 6 0.000015676 -0.000004313 0.000031713 5 6 0.000015669 0.000004314 0.000031697 6 6 -0.000082758 -0.000006918 -0.000087827 7 1 -0.000007262 0.000000730 -0.000008282 8 1 0.000010275 0.000001009 0.000008992 9 1 0.000010274 -0.000001009 0.000008992 10 1 -0.000007258 -0.000000731 -0.000008275 11 6 -0.000259651 -0.000006724 -0.000330642 12 1 -0.000028804 -0.000000215 -0.000033778 13 1 -0.000021936 -0.000000474 -0.000029080 14 6 -0.000259646 0.000006728 -0.000330631 15 1 -0.000021952 0.000000473 -0.000029084 16 1 -0.000028795 0.000000204 -0.000033765 17 16 0.000459432 -0.000000043 0.000787163 18 8 -0.000018969 0.000000018 0.000106946 19 8 0.000653720 0.000000032 0.000444305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787163 RMS 0.000188089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553515 at pt 143 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74857 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869176 0.744101 -0.922429 2 6 0 -0.869175 -0.744103 -0.922430 3 6 0 -1.929945 -1.416477 -0.152413 4 6 0 -2.869014 -0.729159 0.525329 5 6 0 -2.869016 0.729151 0.525330 6 6 0 -1.929948 1.416472 -0.152412 7 1 0 -1.917675 -2.506624 -0.160995 8 1 0 -3.652670 -1.229040 1.093124 9 1 0 -3.652673 1.229029 1.093125 10 1 0 -1.917681 2.506619 -0.160992 11 6 0 0.047797 1.470845 -1.583137 12 1 0 0.846244 1.042669 -2.173203 13 1 0 0.056444 2.550897 -1.591346 14 6 0 0.047798 -1.470844 -1.583142 15 1 0 0.056447 -2.550896 -1.591353 16 1 0 0.846244 -1.042665 -2.173208 17 16 0 2.047977 -0.000004 0.760752 18 8 0 3.159045 0.000002 -0.100934 19 8 0 1.768675 0.000019 2.137207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 H 3.499478 2.187605 1.090250 2.129664 3.441850 8 H 3.962773 3.470657 2.134075 1.089214 2.184265 9 H 3.470657 3.962773 3.393797 2.184265 1.089214 10 H 2.187605 3.499478 3.923125 3.441850 2.129664 11 C 1.343701 2.486638 3.780881 4.218226 3.674716 12 H 2.143886 2.774824 4.223531 4.921849 4.602557 13 H 2.137460 3.487298 4.664368 4.878257 4.044427 14 C 2.486638 1.343701 2.441599 3.674716 4.218226 15 H 3.487298 2.137460 2.702444 4.044427 4.878257 16 H 2.774825 2.143886 3.454066 4.602557 4.921849 17 S 3.449141 3.449139 4.320199 4.976332 4.976334 18 O 4.177931 4.177931 5.282696 6.104209 6.104210 19 O 4.107711 4.107719 4.574780 4.963669 4.963663 6 7 8 9 10 6 C 0.000000 7 H 3.923125 0.000000 8 H 3.393797 2.493039 0.000000 9 H 2.134075 4.305594 2.458069 0.000000 10 H 1.090250 5.013243 4.305594 2.493039 0.000000 11 C 2.441599 4.658952 5.305205 4.573219 2.637883 12 H 3.454066 4.928054 6.005812 5.562723 3.719063 13 H 2.702445 5.614408 5.937325 4.765634 2.438246 14 C 3.780881 2.637883 4.573219 5.305205 4.658952 15 H 4.664368 2.438246 4.765634 5.937325 5.614408 16 H 4.223531 3.719063 5.562723 6.005812 4.928054 17 S 4.320203 4.781125 5.841093 5.841096 4.781131 18 O 5.282697 5.662144 7.023943 7.023944 5.662145 19 O 4.574768 5.015394 5.656118 5.656110 5.015375 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.080118 1.799193 0.000000 14 C 2.941689 2.702487 4.021759 0.000000 15 H 4.021759 3.725055 5.101793 1.080118 0.000000 16 H 2.702487 2.085334 3.725055 1.081218 1.799193 17 S 3.414372 3.337577 4.000708 3.414370 4.000705 18 O 3.747022 3.275744 4.284218 3.747024 4.284220 19 O 4.354964 4.529639 4.831233 4.354980 4.831258 16 17 18 19 16 H 0.000000 17 S 3.337577 0.000000 18 O 3.275747 1.406050 0.000000 19 O 4.529652 1.404506 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853564 0.5909190 0.5735100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1281017426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125777772383E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 -0.000165796 0.000004550 -0.000210597 2 6 -0.000165786 -0.000004560 -0.000210569 3 6 -0.000080071 0.000006741 -0.000085054 4 6 0.000013943 -0.000004207 0.000027699 5 6 0.000013953 0.000004207 0.000027716 6 6 -0.000080068 -0.000006740 -0.000085068 7 1 -0.000007009 0.000000711 -0.000007987 8 1 0.000009762 0.000000981 0.000008240 9 1 0.000009762 -0.000000982 0.000008240 10 1 -0.000007013 -0.000000711 -0.000007994 11 6 -0.000248822 -0.000006523 -0.000314682 12 1 -0.000027682 -0.000000157 -0.000032065 13 1 -0.000021009 -0.000000455 -0.000027631 14 6 -0.000248843 0.000006512 -0.000314707 15 1 -0.000020996 0.000000456 -0.000027630 16 1 -0.000027692 0.000000168 -0.000032079 17 16 0.000442523 -0.000000044 0.000759147 18 8 -0.000025330 0.000000017 0.000101225 19 8 0.000636174 0.000000034 0.000423796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759147 RMS 0.000181075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905587 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99288 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874605 0.744088 -0.929262 2 6 0 -0.874603 -0.744090 -0.929263 3 6 0 -1.932474 -1.416468 -0.155260 4 6 0 -2.868766 -0.729160 0.526325 5 6 0 -2.868768 0.729151 0.526325 6 6 0 -1.932478 1.416462 -0.155259 7 1 0 -1.920403 -2.506612 -0.164127 8 1 0 -3.650191 -1.229034 1.097181 9 1 0 -3.650195 1.229022 1.097181 10 1 0 -1.920411 2.506607 -0.164126 11 6 0 0.039824 1.470787 -1.593505 12 1 0 0.836397 1.042381 -2.185922 13 1 0 0.048394 2.550818 -1.602042 14 6 0 0.039824 -1.470786 -1.593511 15 1 0 0.048397 -2.550817 -1.602051 16 1 0 0.836395 -1.042377 -2.185929 17 16 0 2.053281 -0.000005 0.769872 18 8 0 3.158814 0.000002 -0.098929 19 8 0 1.784124 0.000020 2.148396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 H 3.499454 2.187605 1.090248 2.129660 3.441844 8 H 3.962772 3.470668 2.134079 1.089209 2.184259 9 H 3.470668 3.962772 3.393788 2.184259 1.089209 10 H 2.187605 3.499454 3.923103 3.441844 2.129660 11 C 1.343685 2.486579 3.780839 4.218215 3.674726 12 H 2.143759 2.774562 4.223289 4.921674 4.602461 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 C 2.486579 1.343685 2.441614 3.674726 4.218215 15 H 3.487259 2.137483 2.702555 4.044534 4.878322 16 H 2.774562 2.143758 3.454012 4.602461 4.921674 17 S 3.466012 3.466010 4.329950 4.981719 4.981722 18 O 4.184684 4.184684 5.284957 6.103633 6.103634 19 O 4.134544 4.134552 4.596343 4.981185 4.981180 6 7 8 9 10 6 C 0.000000 7 H 3.923103 0.000000 8 H 3.393788 2.493045 0.000000 9 H 2.134079 4.305583 2.458056 0.000000 10 H 1.090248 5.013219 4.305583 2.493045 0.000000 11 C 2.441613 4.658897 5.305190 4.573236 2.637909 12 H 3.454012 4.927774 6.005628 5.562654 3.719086 13 H 2.702554 5.614389 5.937392 4.765765 2.438391 14 C 3.780839 2.637909 4.573236 5.305190 4.658897 15 H 4.664373 2.438391 4.765766 5.937392 5.614389 16 H 4.223289 3.719087 5.562654 6.005628 4.927774 17 S 4.329955 4.790156 5.843564 5.843567 4.790165 18 O 5.284958 5.664434 7.021664 7.021665 5.664436 19 O 4.596331 5.035325 5.669869 5.669861 5.035307 11 12 13 14 15 11 C 0.000000 12 H 1.081212 0.000000 13 H 1.080098 1.799234 0.000000 14 C 2.941573 2.702127 4.021622 0.000000 15 H 4.021622 3.724637 5.101634 1.080098 0.000000 16 H 2.702127 2.084759 3.724637 1.081212 1.799234 17 S 3.435519 3.362156 4.018985 3.435517 4.018981 18 O 3.758333 3.291765 4.294266 3.758336 4.294269 19 O 4.382643 4.557523 4.856451 4.382661 4.856477 16 17 18 19 16 H 0.000000 17 S 3.362158 0.000000 18 O 3.291771 1.406064 0.000000 19 O 4.557538 1.404555 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776905 0.5890742 0.5706232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8565987613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126567694909E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 -0.000158880 0.000004443 -0.000200856 2 6 -0.000158893 -0.000004439 -0.000200889 3 6 -0.000077364 0.000006553 -0.000082267 4 6 0.000012239 -0.000004086 0.000023860 5 6 0.000012232 0.000004087 0.000023846 6 6 -0.000077361 -0.000006555 -0.000082250 7 1 -0.000006767 0.000000692 -0.000007711 8 1 0.000009248 0.000000954 0.000007505 9 1 0.000009249 -0.000000953 0.000007507 10 1 -0.000006762 -0.000000692 -0.000007703 11 6 -0.000237896 -0.000006292 -0.000298837 12 1 -0.000026547 -0.000000127 -0.000030389 13 1 -0.000020046 -0.000000439 -0.000026196 14 6 -0.000237892 0.000006297 -0.000298826 15 1 -0.000020061 0.000000438 -0.000026199 16 1 -0.000026538 0.000000115 -0.000030376 17 16 0.000425491 -0.000000048 0.000731064 18 8 -0.000031774 0.000000020 0.000095552 19 8 0.000618321 0.000000034 0.000403167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731064 RMS 0.000174043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302481 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23719 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880026 0.744075 -0.936053 2 6 0 -0.880025 -0.744077 -0.936055 3 6 0 -1.935022 -1.416458 -0.158131 4 6 0 -2.868563 -0.729160 0.527228 5 6 0 -2.868565 0.729151 0.527229 6 6 0 -1.935025 1.416452 -0.158129 7 1 0 -1.923150 -2.506600 -0.167280 8 1 0 -3.647779 -1.229027 1.101092 9 1 0 -3.647783 1.229016 1.101093 10 1 0 -1.923155 2.506595 -0.167276 11 6 0 0.031885 1.470730 -1.603766 12 1 0 0.826589 1.042104 -2.198520 13 1 0 0.040386 2.550740 -1.612611 14 6 0 0.031886 -1.470729 -1.603772 15 1 0 0.040388 -2.550739 -1.612619 16 1 0 0.826589 -1.042100 -2.198525 17 16 0 2.058582 -0.000006 0.779012 18 8 0 3.158424 0.000003 -0.097009 19 8 0 1.799769 0.000021 2.159567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 H 3.499430 2.187604 1.090245 2.129658 3.441837 8 H 3.962771 3.470678 2.134083 1.089204 2.184252 9 H 3.470678 3.962771 3.393778 2.184252 1.089204 10 H 2.187604 3.499430 3.923081 3.441837 2.129658 11 C 1.343670 2.486521 3.780798 4.218205 3.674736 12 H 2.143637 2.774309 4.223057 4.921507 4.602370 13 H 2.137505 3.487220 4.664376 4.878385 4.044638 14 C 2.486521 1.343670 2.441628 3.674736 4.218205 15 H 3.487220 2.137505 2.702661 4.044638 4.878385 16 H 2.774309 2.143637 3.453961 4.602370 4.921507 17 S 3.482890 3.482888 4.339752 4.987166 4.987168 18 O 4.191267 4.191268 5.287087 6.102944 6.102944 19 O 4.161464 4.161473 4.618095 4.998955 4.998949 6 7 8 9 10 6 C 0.000000 7 H 3.923081 0.000000 8 H 3.393778 2.493052 0.000000 9 H 2.134083 4.305573 2.458044 0.000000 10 H 1.090245 5.013195 4.305573 2.493052 0.000000 11 C 2.441628 4.658842 5.305174 4.573253 2.637935 12 H 3.453961 4.927504 6.005452 5.562588 3.719110 13 H 2.702661 5.614369 5.937456 4.765892 2.438531 14 C 3.780798 2.637935 4.573253 5.305174 4.658842 15 H 4.664376 2.438531 4.765892 5.937456 5.614369 16 H 4.223057 3.719110 5.562588 6.005452 4.927505 17 S 4.339756 4.799237 5.846092 5.846095 4.799244 18 O 5.287087 5.666603 7.019285 7.019286 5.666603 19 O 4.618081 5.055442 5.683899 5.683891 5.055420 11 12 13 14 15 11 C 0.000000 12 H 1.081207 0.000000 13 H 1.080080 1.799274 0.000000 14 C 2.941459 2.701779 4.021488 0.000000 15 H 4.021488 3.724233 5.101479 1.080080 0.000000 16 H 2.701779 2.084204 3.724233 1.081207 1.799274 17 S 3.456617 3.386664 4.037236 3.456614 4.037232 18 O 3.769430 3.307533 4.304122 3.769433 4.304126 19 O 4.410338 4.585405 4.881692 4.410355 4.881720 16 17 18 19 16 H 0.000000 17 S 3.386664 0.000000 18 O 3.307537 1.406082 0.000000 19 O 4.585419 1.404606 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702097 0.5872086 0.5677510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876463668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127324877926E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151902 0.000004329 -0.000191159 2 6 -0.000151896 -0.000004338 -0.000191135 3 6 -0.000074646 0.000006364 -0.000079429 4 6 0.000010515 -0.000003973 0.000020115 5 6 0.000010525 0.000003973 0.000020131 6 6 -0.000074642 -0.000006363 -0.000079442 7 1 -0.000006515 0.000000673 -0.000007421 8 1 0.000008731 0.000000926 0.000006793 9 1 0.000008730 -0.000000926 0.000006791 10 1 -0.000006518 -0.000000673 -0.000007427 11 6 -0.000226819 -0.000006076 -0.000283016 12 1 -0.000025362 -0.000000076 -0.000028691 13 1 -0.000019107 -0.000000421 -0.000024779 14 6 -0.000226838 0.000006065 -0.000283038 15 1 -0.000019093 0.000000422 -0.000024778 16 1 -0.000025372 0.000000088 -0.000028705 17 16 0.000408348 -0.000000049 0.000702869 18 8 -0.000038290 0.000000019 0.000089928 19 8 0.000600151 0.000000037 0.000382392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702869 RMS 0.000166986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754356 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48150 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885438 0.744061 -0.942799 2 6 0 -0.885437 -0.744064 -0.942801 3 6 0 -1.937589 -1.416448 -0.161026 4 6 0 -2.868407 -0.729160 0.528037 5 6 0 -2.868410 0.729151 0.528037 6 6 0 -1.937593 1.416443 -0.161025 7 1 0 -1.925913 -2.506588 -0.170450 8 1 0 -3.645439 -1.229021 1.104851 9 1 0 -3.645443 1.229010 1.104851 10 1 0 -1.925920 2.506583 -0.170449 11 6 0 0.023987 1.470673 -1.613913 12 1 0 0.816835 1.041836 -2.210980 13 1 0 0.032424 2.550664 -1.623046 14 6 0 0.023987 -1.470673 -1.613919 15 1 0 0.032426 -2.550663 -1.623055 16 1 0 0.816832 -1.041832 -2.210987 17 16 0 2.063880 -0.000006 0.788174 18 8 0 3.157861 0.000003 -0.095185 19 8 0 1.815619 0.000022 2.170720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 H 3.499405 2.187603 1.090243 2.129655 3.441830 8 H 3.962768 3.470688 2.134087 1.089199 2.184246 9 H 3.470688 3.962768 3.393768 2.184246 1.089199 10 H 2.187603 3.499405 3.923060 3.441830 2.129655 11 C 1.343656 2.486464 3.780758 4.218194 3.674747 12 H 2.143522 2.774067 4.222833 4.921346 4.602283 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 C 2.486464 1.343656 2.441643 3.674747 4.218194 15 H 3.487181 2.137526 2.702763 4.044738 4.878445 16 H 2.774066 2.143521 3.453913 4.602283 4.921346 17 S 3.499769 3.499767 4.349602 4.992674 4.992677 18 O 4.197659 4.197660 5.289072 6.102131 6.102131 19 O 4.188473 4.188482 4.640043 5.016993 5.016987 6 7 8 9 10 6 C 0.000000 7 H 3.923060 0.000000 8 H 3.393768 2.493058 0.000000 9 H 2.134087 4.305563 2.458032 0.000000 10 H 1.090243 5.013171 4.305563 2.493058 0.000000 11 C 2.441643 4.658788 5.305160 4.573270 2.637960 12 H 3.453913 4.927245 6.005282 5.562526 3.719133 13 H 2.702763 5.614349 5.937518 4.766015 2.438666 14 C 3.780758 2.637960 4.573270 5.305160 4.658788 15 H 4.664379 2.438667 4.766015 5.937518 5.614349 16 H 4.222833 3.719133 5.562526 6.005282 4.927244 17 S 4.349608 4.808363 5.848682 5.848686 4.808373 18 O 5.289072 5.668635 7.016800 7.016801 5.668636 19 O 4.640030 5.075750 5.698226 5.698218 5.075730 11 12 13 14 15 11 C 0.000000 12 H 1.081202 0.000000 13 H 1.080062 1.799313 0.000000 14 C 2.941346 2.701442 4.021356 0.000000 15 H 4.021355 3.723842 5.101326 1.080062 0.000000 16 H 2.701442 2.083669 3.723842 1.081202 1.799313 17 S 3.477655 3.411082 4.055455 3.477653 4.055450 18 O 3.780287 3.323012 4.313767 3.780292 4.313772 19 O 4.438040 4.613267 4.906956 4.438060 4.906985 16 17 18 19 16 H 0.000000 17 S 3.411084 0.000000 18 O 3.323019 1.406101 0.000000 19 O 4.613284 1.404659 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629158 0.5853225 0.5648942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213310410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128049225534E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-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 -0.000144834 0.000004213 -0.000181402 2 6 -0.000144846 -0.000004210 -0.000181431 3 6 -0.000071908 0.000006164 -0.000076584 4 6 0.000008780 -0.000003854 0.000016515 5 6 0.000008773 0.000003853 0.000016502 6 6 -0.000071903 -0.000006166 -0.000076566 7 1 -0.000006271 0.000000652 -0.000007142 8 1 0.000008205 0.000000895 0.000006094 9 1 0.000008207 -0.000000894 0.000006096 10 1 -0.000006267 -0.000000652 -0.000007135 11 6 -0.000215639 -0.000005826 -0.000267273 12 1 -0.000024169 -0.000000053 -0.000027033 13 1 -0.000018131 -0.000000406 -0.000023370 14 6 -0.000215636 0.000005832 -0.000267264 15 1 -0.000018146 0.000000404 -0.000023372 16 1 -0.000024161 0.000000041 -0.000027020 17 16 0.000391170 -0.000000052 0.000674570 18 8 -0.000044877 0.000000021 0.000084363 19 8 0.000581654 0.000000037 0.000361454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674570 RMS 0.000159910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008271753 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72581 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890837 0.744048 -0.949496 2 6 0 -0.890837 -0.744050 -0.949498 3 6 0 -1.940178 -1.416439 -0.163950 4 6 0 -2.868306 -0.729160 0.528745 5 6 0 -2.868308 0.729151 0.528746 6 6 0 -1.940181 1.416433 -0.163947 7 1 0 -1.928698 -2.506576 -0.173644 8 1 0 -3.643181 -1.229015 1.108449 9 1 0 -3.643184 1.229004 1.108450 10 1 0 -1.928703 2.506571 -0.173640 11 6 0 0.016137 1.470618 -1.623938 12 1 0 0.807143 1.041577 -2.223291 13 1 0 0.024516 2.550589 -1.633343 14 6 0 0.016137 -1.470617 -1.623944 15 1 0 0.024517 -2.550589 -1.633351 16 1 0 0.807142 -1.041574 -2.223296 17 16 0 2.069172 -0.000007 0.797359 18 8 0 3.157110 0.000004 -0.093465 19 8 0 1.831688 0.000023 2.181852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 H 3.499380 2.187602 1.090241 2.129653 3.441824 8 H 3.962765 3.470697 2.134091 1.089193 2.184239 9 H 3.470697 3.962765 3.393758 2.184239 1.089193 10 H 2.187602 3.499380 3.923038 3.441824 2.129653 11 C 1.343643 2.486408 3.780718 4.218184 3.674757 12 H 2.143411 2.773832 4.222618 4.921192 4.602201 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 C 2.486408 1.343643 2.441657 3.674757 4.218184 15 H 3.487142 2.137547 2.702862 4.044835 4.878503 16 H 2.773832 2.143411 3.453867 4.602201 4.921192 17 S 3.516643 3.516641 4.359505 4.998250 4.998253 18 O 4.203840 4.203841 5.290900 6.101185 6.101185 19 O 4.215573 4.215583 4.662202 5.035316 5.035309 6 7 8 9 10 6 C 0.000000 7 H 3.923038 0.000000 8 H 3.393758 2.493065 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090241 5.013147 4.305553 2.493065 0.000000 11 C 2.441657 4.658735 5.305145 4.573286 2.637985 12 H 3.453868 4.926994 6.005119 5.562466 3.719157 13 H 2.702862 5.614328 5.937577 4.766134 2.438797 14 C 3.780718 2.637985 4.573286 5.305145 4.658735 15 H 4.664381 2.438797 4.766134 5.937577 5.614328 16 H 4.222618 3.719157 5.562466 6.005119 4.926994 17 S 4.359510 4.817541 5.851343 5.851346 4.817549 18 O 5.290899 5.670522 7.014203 7.014202 5.670520 19 O 4.662187 5.096264 5.712873 5.712863 5.096240 11 12 13 14 15 11 C 0.000000 12 H 1.081198 0.000000 13 H 1.080045 1.799350 0.000000 14 C 2.941235 2.701116 4.021226 0.000000 15 H 4.021226 3.723464 5.101177 1.080045 0.000000 16 H 2.701116 2.083151 3.723464 1.081198 1.799350 17 S 3.498625 3.435396 4.073631 3.498622 4.073627 18 O 3.790879 3.338170 4.323176 3.790884 4.323183 19 O 4.465749 4.641100 4.932237 4.465768 4.932267 16 17 18 19 16 H 0.000000 17 S 3.435396 0.000000 18 O 3.338176 1.406121 0.000000 19 O 4.641115 1.404713 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558114 0.5834160 0.5620536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577440540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128740676814E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 -0.000137710 0.000004076 -0.000171683 2 6 -0.000137705 -0.000004084 -0.000171662 3 6 -0.000069159 0.000005951 -0.000073676 4 6 0.000006994 -0.000003727 0.000012995 5 6 0.000007005 0.000003728 0.000013013 6 6 -0.000069155 -0.000005951 -0.000073686 7 1 -0.000006019 0.000000631 -0.000006850 8 1 0.000007668 0.000000863 0.000005416 9 1 0.000007668 -0.000000864 0.000005414 10 1 -0.000006022 -0.000000630 -0.000006856 11 6 -0.000204339 -0.000005582 -0.000251573 12 1 -0.000022933 -0.000000009 -0.000025359 13 1 -0.000017178 -0.000000387 -0.000021976 14 6 -0.000204358 0.000005572 -0.000251595 15 1 -0.000017167 0.000000388 -0.000021977 16 1 -0.000022942 0.000000021 -0.000025371 17 16 0.000374009 -0.000000054 0.000646177 18 8 -0.000051513 0.000000022 0.000078890 19 8 0.000562857 0.000000038 0.000340363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646177 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865291 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97011 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896220 0.744034 -0.956140 2 6 0 -0.896219 -0.744037 -0.956142 3 6 0 -1.942790 -1.416429 -0.166900 4 6 0 -2.868264 -0.729160 0.529347 5 6 0 -2.868266 0.729151 0.529348 6 6 0 -1.942793 1.416424 -0.166899 7 1 0 -1.931504 -2.506564 -0.176859 8 1 0 -3.641013 -1.229009 1.111876 9 1 0 -3.641017 1.228998 1.111876 10 1 0 -1.931510 2.506558 -0.176857 11 6 0 0.008343 1.470563 -1.633832 12 1 0 0.797530 1.041327 -2.235433 13 1 0 0.016667 2.550516 -1.643492 14 6 0 0.008342 -1.470563 -1.633839 15 1 0 0.016668 -2.550516 -1.643502 16 1 0 0.797527 -1.041324 -2.235442 17 16 0 2.074458 -0.000008 0.806569 18 8 0 3.156153 0.000005 -0.091861 19 8 0 1.847988 0.000024 2.192962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 H 3.499354 2.187601 1.090239 2.129651 3.441817 8 H 3.962762 3.470705 2.134094 1.089188 2.184232 9 H 3.470705 3.962762 3.393749 2.184232 1.089188 10 H 2.187601 3.499355 3.923017 3.441817 2.129651 11 C 1.343631 2.486353 3.780679 4.218174 3.674768 12 H 2.143306 2.773607 4.222411 4.921045 4.602122 13 H 2.137567 3.487104 4.664382 4.878559 4.044928 14 C 2.486353 1.343631 2.441671 3.674768 4.218174 15 H 3.487104 2.137567 2.702958 4.044929 4.878559 16 H 2.773607 2.143306 3.453825 4.602122 4.921044 17 S 3.533506 3.533504 4.369459 5.003900 5.003903 18 O 4.209784 4.209786 5.292555 6.100097 6.100097 19 O 4.242766 4.242776 4.684579 5.053944 5.053938 6 7 8 9 10 6 C 0.000000 7 H 3.923017 0.000000 8 H 3.393749 2.493072 0.000000 9 H 2.134094 4.305543 2.458007 0.000000 10 H 1.090239 5.013123 4.305543 2.493072 0.000000 11 C 2.441671 4.658682 5.305130 4.573303 2.638009 12 H 3.453825 4.926752 6.004962 5.562410 3.719179 13 H 2.702958 5.614307 5.937634 4.766248 2.438923 14 C 3.780679 2.638009 4.573303 5.305130 4.658682 15 H 4.664382 2.438924 4.766249 5.937634 5.614307 16 H 4.222410 3.719180 5.562410 6.004962 4.926752 17 S 4.369465 4.826767 5.854082 5.854086 4.826778 18 O 5.292554 5.672245 7.011485 7.011485 5.672244 19 O 4.684565 5.116990 5.727862 5.727852 5.116967 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 H 1.080028 1.799386 0.000000 14 C 2.941126 2.700801 4.021100 0.000000 15 H 4.021100 3.723099 5.101032 1.080028 0.000000 16 H 2.700801 2.082652 3.723099 1.081195 1.799386 17 S 3.519513 3.459581 4.091757 3.519511 4.091752 18 O 3.801174 3.352963 4.332325 3.801181 4.332333 19 O 4.493454 4.668882 4.957532 4.493476 4.957564 16 17 18 19 16 H 0.000000 17 S 3.459584 0.000000 18 O 3.352972 1.406143 0.000000 19 O 4.668900 1.404768 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488997 0.5814892 0.5592299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969869675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129399225729E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 -0.000130525 0.000003944 -0.000161923 2 6 -0.000130534 -0.000003938 -0.000161951 3 6 -0.000066401 0.000005726 -0.000070764 4 6 0.000005179 -0.000003597 0.000009613 5 6 0.000005171 0.000003596 0.000009599 6 6 -0.000066394 -0.000005727 -0.000070744 7 1 -0.000005774 0.000000607 -0.000006568 8 1 0.000007119 0.000000829 0.000004753 9 1 0.000007119 -0.000000829 0.000004755 10 1 -0.000005771 -0.000000608 -0.000006562 11 6 -0.000192979 -0.000005310 -0.000235995 12 1 -0.000021696 0.000000008 -0.000023726 13 1 -0.000016196 -0.000000370 -0.000020597 14 6 -0.000192980 0.000005315 -0.000235990 15 1 -0.000016211 0.000000369 -0.000020598 16 1 -0.000021687 -0.000000021 -0.000023714 17 16 0.000356918 -0.000000058 0.000617717 18 8 -0.000058166 0.000000023 0.000073568 19 8 0.000543809 0.000000040 0.000319129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617717 RMS 0.000145741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009551836 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21442 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901581 0.744021 -0.962724 2 6 0 -0.901581 -0.744023 -0.962727 3 6 0 -1.945428 -1.416420 -0.169880 4 6 0 -2.868290 -0.729159 0.529835 5 6 0 -2.868292 0.729151 0.529836 6 6 0 -1.945430 1.416414 -0.169878 7 1 0 -1.934334 -2.506552 -0.180100 8 1 0 -3.638951 -1.229002 1.115119 9 1 0 -3.638954 1.228992 1.115121 10 1 0 -1.934338 2.506546 -0.180095 11 6 0 0.000613 1.470510 -1.643586 12 1 0 0.788006 1.041086 -2.247395 13 1 0 0.008888 2.550446 -1.653488 14 6 0 0.000612 -1.470510 -1.643593 15 1 0 0.008888 -2.550445 -1.653498 16 1 0 0.788005 -1.041083 -2.247401 17 16 0 2.079737 -0.000009 0.815803 18 8 0 3.154972 0.000005 -0.090384 19 8 0 1.864534 0.000026 2.204046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 H 3.499329 2.187600 1.090237 2.129649 3.441811 8 H 3.962758 3.470713 2.134098 1.089183 2.184225 9 H 3.470713 3.962758 3.393739 2.184225 1.089183 10 H 2.187600 3.499329 3.922995 3.441811 2.129649 11 C 1.343620 2.486299 3.780641 4.218165 3.674778 12 H 2.143206 2.773390 4.222211 4.920903 4.602047 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 C 2.486299 1.343620 2.441685 3.674778 4.218165 15 H 3.487066 2.137587 2.703051 4.045019 4.878613 16 H 2.773390 2.143206 3.453784 4.602047 4.920903 17 S 3.550351 3.550349 4.379468 5.009632 5.009634 18 O 4.215467 4.215469 5.294021 6.098856 6.098855 19 O 4.270053 4.270064 4.707192 5.072901 5.072893 6 7 8 9 10 6 C 0.000000 7 H 3.922995 0.000000 8 H 3.393739 2.493079 0.000000 9 H 2.134098 4.305533 2.457994 0.000000 10 H 1.090237 5.013098 4.305533 2.493079 0.000000 11 C 2.441685 4.658630 5.305116 4.573319 2.638032 12 H 3.453784 4.926518 6.004811 5.562355 3.719202 13 H 2.703051 5.614286 5.937688 4.766360 2.439045 14 C 3.780641 2.638032 4.573318 5.305116 4.658630 15 H 4.664382 2.439045 4.766359 5.937688 5.614286 16 H 4.222211 3.719202 5.562355 6.004811 4.926518 17 S 4.379473 4.836047 5.856911 5.856915 4.836055 18 O 5.294019 5.673792 7.008644 7.008643 5.673789 19 O 4.707175 5.137946 5.743224 5.743213 5.137919 11 12 13 14 15 11 C 0.000000 12 H 1.081193 0.000000 13 H 1.080012 1.799422 0.000000 14 C 2.941020 2.700496 4.020976 0.000000 15 H 4.020976 3.722746 5.100891 1.080012 0.000000 16 H 2.700496 2.082169 3.722746 1.081193 1.799422 17 S 3.540308 3.483623 4.109821 3.540305 4.109816 18 O 3.811143 3.367354 4.341185 3.811150 4.341195 19 O 4.521151 4.696600 4.982834 4.521173 4.982868 16 17 18 19 16 H 0.000000 17 S 3.483623 0.000000 18 O 3.367362 1.406167 0.000000 19 O 4.696617 1.404825 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421848 0.5795423 0.5564239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391713719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130024948285E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 -0.000123328 0.000003786 -0.000152251 2 6 -0.000123325 -0.000003797 -0.000152230 3 6 -0.000063642 0.000005484 -0.000067803 4 6 0.000003294 -0.000003442 0.000006321 5 6 0.000003304 0.000003443 0.000006338 6 6 -0.000063636 -0.000005484 -0.000067812 7 1 -0.000005524 0.000000583 -0.000006273 8 1 0.000006559 0.000000792 0.000004115 9 1 0.000006559 -0.000000792 0.000004114 10 1 -0.000005526 -0.000000583 -0.000006278 11 6 -0.000181562 -0.000005041 -0.000220521 12 1 -0.000020420 0.000000048 -0.000022084 13 1 -0.000015239 -0.000000350 -0.000019233 14 6 -0.000181581 0.000005032 -0.000220543 15 1 -0.000015227 0.000000351 -0.000019235 16 1 -0.000020431 -0.000000035 -0.000022098 17 16 0.000340001 -0.000000062 0.000589272 18 8 -0.000064812 0.000000026 0.000068429 19 8 0.000524534 0.000000042 0.000297773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589272 RMS 0.000138687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010348064 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45873 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906917 0.744007 -0.969243 2 6 0 -0.906916 -0.744010 -0.969246 3 6 0 -1.948092 -1.416411 -0.172890 4 6 0 -2.868393 -0.729159 0.530203 5 6 0 -2.868395 0.729150 0.530203 6 6 0 -1.948095 1.416405 -0.172888 7 1 0 -1.937189 -2.506540 -0.183364 8 1 0 -3.637007 -1.228996 1.118167 9 1 0 -3.637010 1.228985 1.118168 10 1 0 -1.937195 2.506534 -0.183361 11 6 0 -0.007043 1.470459 -1.653187 12 1 0 0.778592 1.040853 -2.259152 13 1 0 0.001186 2.550377 -1.663316 14 6 0 -0.007044 -1.470459 -1.653195 15 1 0 0.001186 -2.550377 -1.663327 16 1 0 0.778588 -1.040850 -2.259161 17 16 0 2.085007 -0.000010 0.825062 18 8 0 3.153548 0.000006 -0.089046 19 8 0 1.881342 0.000027 2.215102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 H 3.499304 2.187598 1.090234 2.129648 3.441804 8 H 3.962754 3.470720 2.134101 1.089177 2.184217 9 H 3.470720 3.962754 3.393729 2.184217 1.089177 10 H 2.187598 3.499304 3.922974 3.441804 2.129648 11 C 1.343609 2.486246 3.780604 4.218155 3.674788 12 H 2.143110 2.773181 4.222018 4.920766 4.601975 13 H 2.137606 3.487029 4.664382 4.878664 4.045107 14 C 2.486246 1.343609 2.441698 3.674788 4.218155 15 H 3.487029 2.137606 2.703140 4.045107 4.878665 16 H 2.773180 2.143110 3.453745 4.601975 4.920766 17 S 3.567170 3.567167 4.389531 5.015453 5.015457 18 O 4.220860 4.220863 5.295281 6.097453 6.097452 19 O 4.297436 4.297447 4.730050 5.092209 5.092201 6 7 8 9 10 6 C 0.000000 7 H 3.922974 0.000000 8 H 3.393729 2.493087 0.000000 9 H 2.134101 4.305523 2.457981 0.000000 10 H 1.090234 5.013074 4.305523 2.493087 0.000000 11 C 2.441698 4.658580 5.305101 4.573334 2.638054 12 H 3.453745 4.926293 6.004666 5.562304 3.719224 13 H 2.703140 5.614265 5.937740 4.766466 2.439162 14 C 3.780604 2.638054 4.573334 5.305101 4.658580 15 H 4.664382 2.439162 4.766467 5.937741 5.614265 16 H 4.222018 3.719224 5.562304 6.004666 4.926293 17 S 4.389538 4.845377 5.859843 5.859848 4.845388 18 O 5.295278 5.675146 7.005672 7.005672 5.675142 19 O 4.730033 5.159138 5.758988 5.758977 5.159111 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079997 1.799456 0.000000 14 C 2.940917 2.700203 4.020857 0.000000 15 H 4.020857 3.722405 5.100754 1.079997 0.000000 16 H 2.700202 2.081704 3.722405 1.081192 1.799456 17 S 3.560992 3.507490 4.127809 3.560990 4.127803 18 O 3.820746 3.381292 4.349724 3.820755 4.349736 19 O 4.548827 4.724227 5.008133 4.548852 5.008170 16 17 18 19 16 H 0.000000 17 S 3.507493 0.000000 18 O 3.381304 1.406191 0.000000 19 O 4.724248 1.404882 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356714 0.5775751 0.5536364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844230223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618018951E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-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 -0.000116126 0.000003629 -0.000142580 2 6 -0.000116137 -0.000003622 -0.000142611 3 6 -0.000060890 0.000005226 -0.000064859 4 6 0.000001374 -0.000003291 0.000003178 5 6 0.000001369 0.000003290 0.000003168 6 6 -0.000060885 -0.000005229 -0.000064842 7 1 -0.000005279 0.000000555 -0.000005987 8 1 0.000005987 0.000000754 0.000003499 9 1 0.000005987 -0.000000754 0.000003501 10 1 -0.000005277 -0.000000556 -0.000005982 11 6 -0.000170154 -0.000004739 -0.000205244 12 1 -0.000019152 0.000000056 -0.000020495 13 1 -0.000014260 -0.000000332 -0.000017891 14 6 -0.000170156 0.000004746 -0.000205243 15 1 -0.000014275 0.000000331 -0.000017891 16 1 -0.000019144 -0.000000069 -0.000020484 17 16 0.000323340 -0.000000067 0.000560899 18 8 -0.000071421 0.000000030 0.000063547 19 8 0.000505097 0.000000043 0.000276317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560899 RMS 0.000131683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011280621 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70303 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912222 0.743994 -0.975690 2 6 0 -0.912222 -0.743996 -0.975692 3 6 0 -1.950788 -1.416401 -0.175932 4 6 0 -2.868584 -0.729158 0.530439 5 6 0 -2.868585 0.729150 0.530440 6 6 0 -1.950790 1.416395 -0.175929 7 1 0 -1.940075 -2.506528 -0.186655 8 1 0 -3.635198 -1.228990 1.121002 9 1 0 -3.635201 1.228979 1.121004 10 1 0 -1.940078 2.506522 -0.186650 11 6 0 -0.014613 1.470409 -1.662622 12 1 0 0.769301 1.040629 -2.270686 13 1 0 -0.006426 2.550311 -1.672966 14 6 0 -0.014615 -1.470409 -1.662629 15 1 0 -0.006428 -2.550311 -1.672977 16 1 0 0.769298 -1.040626 -2.270693 17 16 0 2.090268 -0.000011 0.834345 18 8 0 3.151860 0.000007 -0.087861 19 8 0 1.898430 0.000029 2.226125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 H 3.499278 2.187596 1.090232 2.129647 3.441797 8 H 3.962749 3.470727 2.134104 1.089171 2.184209 9 H 3.470727 3.962749 3.393718 2.184209 1.089171 10 H 2.187596 3.499278 3.922953 3.441797 2.129647 11 C 1.343598 2.486195 3.780567 4.218146 3.674798 12 H 2.143018 2.772979 4.221833 4.920635 4.601906 13 H 2.137625 3.486992 4.664382 4.878714 4.045192 14 C 2.486195 1.343598 2.441711 3.674798 4.218146 15 H 3.486992 2.137625 2.703226 4.045192 4.878714 16 H 2.772979 2.143018 3.453708 4.601906 4.920635 17 S 3.583953 3.583950 4.399654 5.021377 5.021380 18 O 4.225934 4.225937 5.296318 6.095877 6.095876 19 O 4.324912 4.324925 4.753171 5.111897 5.111888 6 7 8 9 10 6 C 0.000000 7 H 3.922953 0.000000 8 H 3.393718 2.493094 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090232 5.013050 4.305512 2.493094 0.000000 11 C 2.441711 4.658530 5.305087 4.573348 2.638075 12 H 3.453708 4.926075 6.004526 5.562254 3.719245 13 H 2.703226 5.614244 5.937790 4.766570 2.439274 14 C 3.780568 2.638074 4.573348 5.305087 4.658530 15 H 4.664382 2.439274 4.766570 5.937790 5.614244 16 H 4.221833 3.719245 5.562254 6.004526 4.926075 17 S 4.399660 4.854764 5.862894 5.862899 4.854774 18 O 5.296314 5.676291 7.002567 7.002565 5.676284 19 O 4.753151 5.180584 5.775191 5.775178 5.180554 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079983 1.799489 0.000000 14 C 2.940818 2.699920 4.020741 0.000000 15 H 4.020741 3.722077 5.100622 1.079983 0.000000 16 H 2.699920 2.081255 3.722077 1.081191 1.799489 17 S 3.581551 3.531162 4.145706 3.581547 4.145700 18 O 3.829948 3.394732 4.357910 3.829958 4.357924 19 O 4.576473 4.751746 5.033421 4.576498 5.033460 16 17 18 19 16 H 0.000000 17 S 3.531162 0.000000 18 O 3.394742 1.406216 0.000000 19 O 4.751766 1.404939 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293657 0.5755877 0.5508682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0328815118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131178723751E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 -0.000108976 0.000003447 -0.000133055 2 6 -0.000108977 -0.000003454 -0.000133043 3 6 -0.000058153 0.000004948 -0.000061882 4 6 -0.000000614 -0.000003102 0.000000142 5 6 -0.000000605 0.000003102 0.000000156 6 6 -0.000058142 -0.000004947 -0.000061882 7 1 -0.000005037 0.000000529 -0.000005696 8 1 0.000005403 0.000000712 0.000002909 9 1 0.000005403 -0.000000712 0.000002908 10 1 -0.000005036 -0.000000528 -0.000005698 11 6 -0.000158768 -0.000004442 -0.000190161 12 1 -0.000017859 0.000000083 -0.000018915 13 1 -0.000013309 -0.000000310 -0.000016567 14 6 -0.000158782 0.000004433 -0.000190176 15 1 -0.000013303 0.000000310 -0.000016569 16 1 -0.000017865 -0.000000075 -0.000018923 17 16 0.000307016 -0.000000076 0.000532689 18 8 -0.000077956 0.000000036 0.000058980 19 8 0.000485559 0.000000046 0.000254785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532689 RMS 0.000124757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012374678 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94734 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917491 0.743980 -0.982055 2 6 0 -0.917491 -0.743983 -0.982058 3 6 0 -1.953518 -1.416392 -0.179006 4 6 0 -2.868873 -0.729158 0.530534 5 6 0 -2.868875 0.729149 0.530536 6 6 0 -1.953519 1.416386 -0.179003 7 1 0 -1.942990 -2.506516 -0.189973 8 1 0 -3.633543 -1.228983 1.123608 9 1 0 -3.633546 1.228972 1.123609 10 1 0 -1.942994 2.506510 -0.189968 11 6 0 -0.022086 1.470361 -1.671873 12 1 0 0.760155 1.040413 -2.281970 13 1 0 -0.013938 2.550247 -1.682421 14 6 0 -0.022088 -1.470361 -1.671882 15 1 0 -0.013941 -2.550247 -1.682434 16 1 0 0.760151 -1.040410 -2.281979 17 16 0 2.095519 -0.000013 0.843653 18 8 0 3.149885 0.000009 -0.086844 19 8 0 1.915815 0.000031 2.237109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438170 1.346705 7 H 3.499252 2.187594 1.090230 2.129646 3.441791 8 H 3.962744 3.470733 2.134107 1.089165 2.184201 9 H 3.470733 3.962744 3.393708 2.184201 1.089165 10 H 2.187594 3.499252 3.922931 3.441791 2.129646 11 C 1.343589 2.486145 3.780532 4.218137 3.674807 12 H 2.142930 2.772785 4.221655 4.920509 4.601840 13 H 2.137644 3.486957 4.664381 4.878762 4.045273 14 C 2.486145 1.343589 2.441723 3.674807 4.218137 15 H 3.486957 2.137644 2.703309 4.045274 4.878762 16 H 2.772785 2.142930 3.453673 4.601840 4.920509 17 S 3.600690 3.600687 4.409837 5.027414 5.027417 18 O 4.230656 4.230660 5.297113 6.094120 6.094118 19 O 4.352482 4.352495 4.776568 5.131993 5.131984 6 7 8 9 10 6 C 0.000000 7 H 3.922931 0.000000 8 H 3.393708 2.493101 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090230 5.013026 4.305502 2.493101 0.000000 11 C 2.441723 4.658482 5.305073 4.573361 2.638094 12 H 3.453673 4.925866 6.004391 5.562206 3.719265 13 H 2.703309 5.614223 5.937838 4.766669 2.439382 14 C 3.780532 2.638094 4.573362 5.305073 4.658482 15 H 4.664381 2.439382 4.766669 5.937838 5.614223 16 H 4.221654 3.719265 5.562206 6.004391 4.925866 17 S 4.409844 4.864206 5.866080 5.866086 4.864218 18 O 5.297108 5.677207 6.999323 6.999320 5.677200 19 O 4.776548 5.202296 5.791868 5.791855 5.202264 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079968 1.799522 0.000000 14 C 2.940722 2.699648 4.020630 0.000000 15 H 4.020630 3.721761 5.100494 1.079968 0.000000 16 H 2.699648 2.080823 3.721761 1.081191 1.799522 17 S 3.601961 3.554603 4.163495 3.601958 4.163488 18 O 3.838705 3.407614 4.365703 3.838717 4.365720 19 O 4.604071 4.779123 5.058682 4.604099 5.058724 16 17 18 19 16 H 0.000000 17 S 3.554605 0.000000 18 O 3.407627 1.406241 0.000000 19 O 4.779146 1.404995 2.631290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232746 0.5735798 0.5481204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7847069299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131707467443E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 -0.000101857 0.000003255 -0.000123601 2 6 -0.000101868 -0.000003253 -0.000123625 3 6 -0.000055480 0.000004651 -0.000058948 4 6 -0.000002620 -0.000002932 -0.000002728 5 6 -0.000002619 0.000002930 -0.000002727 6 6 -0.000055471 -0.000004652 -0.000058934 7 1 -0.000004795 0.000000498 -0.000005406 8 1 0.000004808 0.000000666 0.000002344 9 1 0.000004809 -0.000000667 0.000002346 10 1 -0.000004793 -0.000000498 -0.000005401 11 6 -0.000147490 -0.000004123 -0.000175381 12 1 -0.000016577 0.000000095 -0.000017382 13 1 -0.000012346 -0.000000289 -0.000015265 14 6 -0.000147492 0.000004125 -0.000175377 15 1 -0.000012354 0.000000289 -0.000015266 16 1 -0.000016574 -0.000000101 -0.000017377 17 16 0.000291097 -0.000000083 0.000504681 18 8 -0.000084364 0.000000037 0.000054805 19 8 0.000465985 0.000000052 0.000233241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504681 RMS 0.000117934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013658535 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.19164 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922718 0.743967 -0.988329 2 6 0 -0.922719 -0.743969 -0.988333 3 6 0 -1.956286 -1.416382 -0.182115 4 6 0 -2.869276 -0.729157 0.530478 5 6 0 -2.869277 0.729148 0.530480 6 6 0 -1.956287 1.416376 -0.182111 7 1 0 -1.945942 -2.506504 -0.193319 8 1 0 -3.632063 -1.228977 1.125964 9 1 0 -3.632065 1.228966 1.125967 10 1 0 -1.945944 2.506498 -0.193312 11 6 0 -0.029447 1.470315 -1.680925 12 1 0 0.751175 1.040205 -2.292980 13 1 0 -0.021336 2.550186 -1.691665 14 6 0 -0.029449 -1.470316 -1.680933 15 1 0 -0.021339 -2.550186 -1.691678 16 1 0 0.751172 -1.040203 -2.292988 17 16 0 2.100760 -0.000015 0.852983 18 8 0 3.147602 0.000010 -0.086008 19 8 0 1.933517 0.000033 2.248046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 H 3.499226 2.187592 1.090228 2.129645 3.441784 8 H 3.962738 3.470739 2.134109 1.089159 2.184193 9 H 3.470739 3.962738 3.393697 2.184193 1.089159 10 H 2.187592 3.499226 3.922910 3.441784 2.129646 11 C 1.343579 2.486097 3.780498 4.218129 3.674816 12 H 2.142847 2.772599 4.221483 4.920389 4.601777 13 H 2.137662 3.486922 4.664380 4.878809 4.045352 14 C 2.486097 1.343579 2.441734 3.674816 4.218129 15 H 3.486922 2.137662 2.703389 4.045352 4.878808 16 H 2.772599 2.142846 3.453639 4.601777 4.920389 17 S 3.617369 3.617365 4.420084 5.033578 5.033582 18 O 4.234993 4.234998 5.297648 6.092172 6.092169 19 O 4.380142 4.380156 4.800259 5.152531 5.152521 6 7 8 9 10 6 C 0.000000 7 H 3.922910 0.000000 8 H 3.393697 2.493108 0.000000 9 H 2.134109 4.305492 2.457943 0.000000 10 H 1.090228 5.013002 4.305492 2.493108 0.000000 11 C 2.441734 4.658435 5.305059 4.573374 2.638111 12 H 3.453639 4.925664 6.004261 5.562160 3.719284 13 H 2.703389 5.614202 5.937883 4.766764 2.439485 14 C 3.780498 2.638111 4.573374 5.305059 4.658435 15 H 4.664380 2.439485 4.766764 5.937883 5.614202 16 H 4.221483 3.719284 5.562160 6.004261 4.925664 17 S 4.420091 4.873708 5.869423 5.869428 4.873720 18 O 5.297642 5.677880 6.995938 6.995934 5.677870 19 O 4.800236 5.224289 5.809064 5.809048 5.224252 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079955 1.799554 0.000000 14 C 2.940631 2.699387 4.020524 0.000000 15 H 4.020524 3.721459 5.100372 1.079955 0.000000 16 H 2.699387 2.080409 3.721459 1.081192 1.799554 17 S 3.622201 3.577781 4.181153 3.622196 4.181145 18 O 3.846972 3.419882 4.373065 3.846985 4.373084 19 O 4.631605 4.806330 5.083901 4.631634 5.083946 16 17 18 19 16 H 0.000000 17 S 3.577781 0.000000 18 O 3.419895 1.406266 0.000000 19 O 4.806352 1.405052 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174062 0.5715512 0.5453939 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400763637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204776645E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 -0.000094859 0.000003041 -0.000114358 2 6 -0.000094854 -0.000003050 -0.000114341 3 6 -0.000052833 0.000004333 -0.000055987 4 6 -0.000004685 -0.000002733 -0.000005477 5 6 -0.000004676 0.000002733 -0.000005463 6 6 -0.000052830 -0.000004334 -0.000055993 7 1 -0.000004559 0.000000464 -0.000005115 8 1 0.000004206 0.000000620 0.000001813 9 1 0.000004205 -0.000000619 0.000001810 10 1 -0.000004561 -0.000000463 -0.000005120 11 6 -0.000136314 -0.000003801 -0.000160872 12 1 -0.000015284 0.000000111 -0.000015876 13 1 -0.000011419 -0.000000266 -0.000014002 14 6 -0.000136334 0.000003796 -0.000160897 15 1 -0.000011412 0.000000267 -0.000014004 16 1 -0.000015292 -0.000000103 -0.000015886 17 16 0.000275691 -0.000000088 0.000476985 18 8 -0.000090625 0.000000039 0.000051075 19 8 0.000446435 0.000000055 0.000211707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476985 RMS 0.000111242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015170536 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43594 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927897 0.743953 -0.994502 2 6 0 -0.927897 -0.743956 -0.994506 3 6 0 -1.959096 -1.416373 -0.185258 4 6 0 -2.869806 -0.729156 0.530258 5 6 0 -2.869807 0.729147 0.530259 6 6 0 -1.959098 1.416367 -0.185255 7 1 0 -1.948932 -2.506492 -0.196692 8 1 0 -3.630782 -1.228970 1.128050 9 1 0 -3.630785 1.228959 1.128052 10 1 0 -1.948935 2.506486 -0.196687 11 6 0 -0.036679 1.470272 -1.689754 12 1 0 0.742388 1.040007 -2.303681 13 1 0 -0.028603 2.550128 -1.700676 14 6 0 -0.036683 -1.470272 -1.689764 15 1 0 -0.028607 -2.550128 -1.700691 16 1 0 0.742382 -1.040004 -2.303692 17 16 0 2.105989 -0.000017 0.862332 18 8 0 3.144986 0.000012 -0.085370 19 8 0 1.951557 0.000035 2.258927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 H 3.499201 2.187590 1.090226 2.129645 3.441777 8 H 3.962732 3.470745 2.134112 1.089153 2.184184 9 H 3.470745 3.962732 3.393686 2.184184 1.089153 10 H 2.187590 3.499201 3.922888 3.441777 2.129645 11 C 1.343571 2.486050 3.780465 4.218121 3.674825 12 H 2.142766 2.772421 4.221319 4.920273 4.601717 13 H 2.137681 3.486889 4.664378 4.878853 4.045428 14 C 2.486050 1.343571 2.441745 3.674825 4.218121 15 H 3.486889 2.137681 2.703466 4.045428 4.878853 16 H 2.772420 2.142766 3.453607 4.601717 4.920273 17 S 3.633976 3.633972 4.430398 5.039886 5.039891 18 O 4.238908 4.238914 5.297903 6.090025 6.090022 19 O 4.407887 4.407902 4.824258 5.173544 5.173534 6 7 8 9 10 6 C 0.000000 7 H 3.922888 0.000000 8 H 3.393686 2.493115 0.000000 9 H 2.134111 4.305481 2.457930 0.000000 10 H 1.090226 5.012977 4.305481 2.493115 0.000000 11 C 2.441745 4.658389 5.305045 4.573385 2.638126 12 H 3.453607 4.925470 6.004136 5.562116 3.719301 13 H 2.703466 5.614181 5.937926 4.766854 2.439583 14 C 3.780465 2.638126 4.573385 5.305045 4.658389 15 H 4.664378 2.439583 4.766855 5.937927 5.614181 16 H 4.221319 3.719302 5.562116 6.004136 4.925470 17 S 4.430408 4.883270 5.872944 5.872951 4.883286 18 O 5.297897 5.678287 6.992411 6.992408 5.678277 19 O 4.824235 5.246575 5.826821 5.826806 5.246539 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.079941 1.799585 0.000000 14 C 2.940544 2.699138 4.020423 0.000000 15 H 4.020423 3.721169 5.100256 1.079941 0.000000 16 H 2.699138 2.080011 3.721169 1.081194 1.799585 17 S 3.642241 3.600651 4.198658 3.642237 4.198649 18 O 3.854699 3.431467 4.379950 3.854715 4.379973 19 O 4.659052 4.833323 5.109056 4.659084 5.109105 16 17 18 19 16 H 0.000000 17 S 3.600653 0.000000 18 O 3.431485 1.406291 0.000000 19 O 4.833350 1.405107 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117707 0.5695017 0.5426898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991947135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671300411E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 -0.000087992 0.000002817 -0.000105257 2 6 -0.000088000 -0.000002813 -0.000105283 3 6 -0.000050248 0.000003991 -0.000053103 4 6 -0.000006776 -0.000002512 -0.000008040 5 6 -0.000006780 0.000002511 -0.000008049 6 6 -0.000050246 -0.000003992 -0.000053092 7 1 -0.000004331 0.000000429 -0.000004835 8 1 0.000003595 0.000000568 0.000001310 9 1 0.000003596 -0.000000568 0.000001313 10 1 -0.000004326 -0.000000429 -0.000004828 11 6 -0.000125313 -0.000003460 -0.000146747 12 1 -0.000014011 0.000000108 -0.000014431 13 1 -0.000010488 -0.000000243 -0.000012769 14 6 -0.000125325 0.000003462 -0.000146752 15 1 -0.000010499 0.000000243 -0.000012770 16 1 -0.000014005 -0.000000117 -0.000014423 17 16 0.000260881 -0.000000094 0.000449687 18 8 -0.000096706 0.000000042 0.000047863 19 8 0.000426975 0.000000057 0.000190206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449687 RMS 0.000104713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016959146 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68024 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933019 0.743940 -1.000561 2 6 0 -0.933019 -0.743943 -1.000565 3 6 0 -1.961957 -1.416363 -0.188440 4 6 0 -2.870482 -0.729155 0.529858 5 6 0 -2.870483 0.729146 0.529860 6 6 0 -1.961957 1.416357 -0.188435 7 1 0 -1.951968 -2.506479 -0.200097 8 1 0 -3.629729 -1.228963 1.129839 9 1 0 -3.629730 1.228953 1.129842 10 1 0 -1.951969 2.506473 -0.200090 11 6 0 -0.043767 1.470231 -1.698338 12 1 0 0.733819 1.039816 -2.314040 13 1 0 -0.035721 2.550072 -1.709432 14 6 0 -0.043771 -1.470232 -1.698348 15 1 0 -0.035727 -2.550073 -1.709447 16 1 0 0.733814 -1.039814 -2.314050 17 16 0 2.111206 -0.000019 0.871696 18 8 0 3.142011 0.000014 -0.084946 19 8 0 1.969956 0.000038 2.269740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 H 3.499175 2.187587 1.090224 2.129645 3.441770 8 H 3.962726 3.470750 2.134114 1.089147 2.184176 9 H 3.470750 3.962726 3.393675 2.184176 1.089147 10 H 2.187587 3.499175 3.922867 3.441770 2.129645 11 C 1.343563 2.486006 3.780433 4.218113 3.674833 12 H 2.142689 2.772249 4.221161 4.920163 4.601660 13 H 2.137698 3.486857 4.664377 4.878895 4.045500 14 C 2.486006 1.343563 2.441754 3.674833 4.218113 15 H 3.486857 2.137698 2.703539 4.045500 4.878895 16 H 2.772249 2.142689 3.453576 4.601660 4.920163 17 S 3.650496 3.650492 4.440785 5.046356 5.046361 18 O 4.242363 4.242370 5.297860 6.087672 6.087668 19 O 4.435710 4.435726 4.848585 5.195070 5.195058 6 7 8 9 10 6 C 0.000000 7 H 3.922867 0.000000 8 H 3.393675 2.493122 0.000000 9 H 2.134114 4.305471 2.457916 0.000000 10 H 1.090224 5.012953 4.305471 2.493122 0.000000 11 C 2.441754 4.658345 5.305031 4.573396 2.638140 12 H 3.453576 4.925283 6.004016 5.562073 3.719318 13 H 2.703539 5.614161 5.937968 4.766941 2.439676 14 C 3.780433 2.638139 4.573396 5.305031 4.658345 15 H 4.664377 2.439676 4.766941 5.937968 5.614161 16 H 4.221161 3.719318 5.562073 6.004016 4.925283 17 S 4.440794 4.892899 5.876672 5.876679 4.892915 18 O 5.297851 5.678414 6.988744 6.988739 5.678399 19 O 4.848559 5.269176 5.845193 5.845176 5.269134 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 H 1.079928 1.799616 0.000000 14 C 2.940463 2.698900 4.020327 0.000000 15 H 4.020327 3.720892 5.100145 1.079928 0.000000 16 H 2.698900 2.079630 3.720892 1.081197 1.799616 17 S 3.662051 3.623170 4.215979 3.662045 4.215969 18 O 3.861833 3.442301 4.386312 3.861851 4.386338 19 O 4.686384 4.860063 5.134124 4.686418 5.134176 16 17 18 19 16 H 0.000000 17 S 3.623170 0.000000 18 O 3.442319 1.406315 0.000000 19 O 4.860090 1.405162 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063793 0.5674308 0.5400096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622951939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107807991E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-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 -0.000081281 0.000002566 -0.000096409 2 6 -0.000081282 -0.000002573 -0.000096401 3 6 -0.000047741 0.000003631 -0.000050227 4 6 -0.000008906 -0.000002284 -0.000010475 5 6 -0.000008902 0.000002285 -0.000010466 6 6 -0.000047729 -0.000003630 -0.000050222 7 1 -0.000004113 0.000000391 -0.000004559 8 1 0.000002976 0.000000513 0.000000842 9 1 0.000002978 -0.000000514 0.000000842 10 1 -0.000004112 -0.000000390 -0.000004561 11 6 -0.000114523 -0.000003117 -0.000133009 12 1 -0.000012736 0.000000114 -0.000013018 13 1 -0.000009594 -0.000000219 -0.000011572 14 6 -0.000114540 0.000003111 -0.000133029 15 1 -0.000009590 0.000000219 -0.000011574 16 1 -0.000012741 -0.000000109 -0.000013025 17 16 0.000246741 -0.000000097 0.000422865 18 8 -0.000102576 0.000000045 0.000045226 19 8 0.000407671 0.000000059 0.000168775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422865 RMS 0.000098375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019079970 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92454 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938076 0.743927 -1.006490 2 6 0 -0.938077 -0.743930 -1.006495 3 6 0 -1.964871 -1.416354 -0.191658 4 6 0 -2.871325 -0.729154 0.529263 5 6 0 -2.871325 0.729145 0.529265 6 6 0 -1.964872 1.416348 -0.191654 7 1 0 -1.955053 -2.506467 -0.203532 8 1 0 -3.628933 -1.228957 1.131304 9 1 0 -3.628934 1.228946 1.131307 10 1 0 -1.955054 2.506461 -0.203525 11 6 0 -0.050688 1.470193 -1.706647 12 1 0 0.725503 1.039634 -2.324013 13 1 0 -0.042671 2.550020 -1.717903 14 6 0 -0.050693 -1.470194 -1.706659 15 1 0 -0.042678 -2.550020 -1.717921 16 1 0 0.725496 -1.039632 -2.324025 17 16 0 2.116410 -0.000021 0.881069 18 8 0 3.138651 0.000016 -0.084753 19 8 0 1.988736 0.000041 2.280472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 H 3.499149 2.187584 1.090222 2.129644 3.441763 8 H 3.962720 3.470755 2.134115 1.089140 2.184167 9 H 3.470755 3.962720 3.393664 2.184167 1.089140 10 H 2.187584 3.499149 3.922845 3.441763 2.129644 11 C 1.343555 2.485963 3.780402 4.218105 3.674840 12 H 2.142616 2.772085 4.221010 4.920057 4.601605 13 H 2.137716 3.486827 4.664375 4.878936 4.045570 14 C 2.485963 1.343555 2.441762 3.674840 4.218105 15 H 3.486827 2.137716 2.703610 4.045570 4.878936 16 H 2.772084 2.142616 3.453547 4.601605 4.920057 17 S 3.666910 3.666905 4.451247 5.053009 5.053014 18 O 4.245316 4.245324 5.297497 6.085106 6.085102 19 O 4.463599 4.463617 4.873255 5.217149 5.217136 6 7 8 9 10 6 C 0.000000 7 H 3.922845 0.000000 8 H 3.393664 2.493129 0.000000 9 H 2.134115 4.305460 2.457903 0.000000 10 H 1.090222 5.012928 4.305460 2.493129 0.000000 11 C 2.441762 4.658303 5.305018 4.573404 2.638151 12 H 3.453547 4.925104 6.003901 5.562032 3.719333 13 H 2.703610 5.614141 5.938006 4.767024 2.439764 14 C 3.780402 2.638151 4.573405 5.305018 4.658303 15 H 4.664375 2.439764 4.767024 5.938007 5.614141 16 H 4.221010 3.719333 5.562032 6.003901 4.925104 17 S 4.451258 4.902596 5.880635 5.880643 4.902613 18 O 5.297487 5.678239 6.984939 6.984933 5.678222 19 O 4.873227 5.292101 5.864232 5.864214 5.292056 11 12 13 14 15 11 C 0.000000 12 H 1.081200 0.000000 13 H 1.079915 1.799646 0.000000 14 C 2.940386 2.698674 4.020237 0.000000 15 H 4.020237 3.720627 5.100040 1.079915 0.000000 16 H 2.698673 2.079266 3.720627 1.081200 1.799646 17 S 3.681592 3.645279 4.233084 3.681586 4.233073 18 O 3.868313 3.452299 4.392096 3.868334 4.392127 19 O 4.713567 4.886491 5.159071 4.713605 5.159128 16 17 18 19 16 H 0.000000 17 S 3.645280 0.000000 18 O 3.452322 1.406339 0.000000 19 O 4.886522 1.405215 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012460 0.5653380 0.5373546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296454881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515184498E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 -0.000074755 0.000002305 -0.000087776 2 6 -0.000074761 -0.000002309 -0.000087787 3 6 -0.000045326 0.000003248 -0.000047449 4 6 -0.000011051 -0.000002044 -0.000012721 5 6 -0.000011050 0.000002043 -0.000012721 6 6 -0.000045320 -0.000003249 -0.000047440 7 1 -0.000003897 0.000000352 -0.000004284 8 1 0.000002358 0.000000456 0.000000412 9 1 0.000002358 -0.000000456 0.000000412 10 1 -0.000003896 -0.000000352 -0.000004283 11 6 -0.000103990 -0.000002757 -0.000119724 12 1 -0.000011486 0.000000108 -0.000011671 13 1 -0.000008708 -0.000000194 -0.000010408 14 6 -0.000104007 0.000002757 -0.000119739 15 1 -0.000008711 0.000000194 -0.000010411 16 1 -0.000011487 -0.000000110 -0.000011670 17 16 0.000233357 -0.000000103 0.000396602 18 8 -0.000108206 0.000000047 0.000043234 19 8 0.000388578 0.000000063 0.000147426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396602 RMS 0.000092259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021602261 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16884 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943060 0.743914 -1.012274 2 6 0 -0.943061 -0.743917 -1.012279 3 6 0 -1.967849 -1.416344 -0.194917 4 6 0 -2.872355 -0.729153 0.528456 5 6 0 -2.872356 0.729144 0.528458 6 6 0 -1.967849 1.416338 -0.194912 7 1 0 -1.958197 -2.506454 -0.207000 8 1 0 -3.628430 -1.228950 1.132414 9 1 0 -3.628431 1.228939 1.132417 10 1 0 -1.958197 2.506448 -0.206991 11 6 0 -0.057419 1.470157 -1.714649 12 1 0 0.717474 1.039460 -2.333555 13 1 0 -0.049428 2.549970 -1.726059 14 6 0 -0.057425 -1.470158 -1.714662 15 1 0 -0.049437 -2.549971 -1.726079 16 1 0 0.717466 -1.039458 -2.333568 17 16 0 2.121602 -0.000024 0.890444 18 8 0 3.134882 0.000019 -0.084810 19 8 0 2.007919 0.000045 2.291105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 C 1.343547 2.485923 3.780373 4.218098 3.674847 12 H 2.142546 2.771927 4.220865 4.919957 4.601553 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 C 2.485923 1.343547 2.441770 3.674847 4.218098 15 H 3.486797 2.137733 2.703677 4.045637 4.878976 16 H 2.771927 2.142546 3.453518 4.601553 4.919956 17 S 3.683196 3.683190 4.461791 5.059869 5.059875 18 O 4.247726 4.247736 5.296798 6.082325 6.082320 19 O 4.491540 4.491560 4.898285 5.239822 5.239808 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 C 2.441770 4.658262 5.305004 4.573412 2.638160 12 H 3.453519 4.924932 6.003791 5.561992 3.719347 13 H 2.703677 5.614122 5.938043 4.767103 2.439848 14 C 3.780373 2.638160 4.573412 5.305004 4.658262 15 H 4.664374 2.439848 4.767103 5.938043 5.614122 16 H 4.220865 3.719347 5.561992 6.003791 4.924932 17 S 4.461803 4.912365 5.884868 5.884877 4.912385 18 O 5.296786 5.677745 6.981002 6.980994 5.677725 19 O 4.898255 5.315368 5.883997 5.883976 5.315319 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698459 4.020152 0.000000 15 H 4.020152 3.720375 5.099941 1.079903 0.000000 16 H 2.698458 2.078918 3.720375 1.081205 1.799676 17 S 3.700821 3.666915 4.249933 3.700815 4.249921 18 O 3.874076 3.461379 4.397246 3.874101 4.397283 19 O 4.740561 4.912546 5.183860 4.740603 5.183923 16 17 18 19 16 H 0.000000 17 S 3.666916 0.000000 18 O 3.461405 1.406363 0.000000 19 O 4.912579 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963862 0.5632230 0.5347265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015513544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\Exercise 3\cheletropic-irc.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894425501E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 -0.000068449 0.000002021 -0.000079432 2 6 -0.000068454 -0.000002025 -0.000079439 3 6 -0.000043009 0.000002847 -0.000044721 4 6 -0.000013215 -0.000001788 -0.000014814 5 6 -0.000013213 0.000001787 -0.000014810 6 6 -0.000043001 -0.000002848 -0.000044715 7 1 -0.000003694 0.000000311 -0.000004017 8 1 0.000001739 0.000000396 0.000000014 9 1 0.000001739 -0.000000396 0.000000014 10 1 -0.000003693 -0.000000311 -0.000004017 11 6 -0.000093744 -0.000002393 -0.000106906 12 1 -0.000010255 0.000000101 -0.000010372 13 1 -0.000007856 -0.000000168 -0.000009291 14 6 -0.000093763 0.000002392 -0.000106925 15 1 -0.000007857 0.000000168 -0.000009293 16 1 -0.000010257 -0.000000100 -0.000010375 17 16 0.000220803 -0.000000110 0.000370971 18 8 -0.000113573 0.000000050 0.000041930 19 8 0.000369751 0.000000067 0.000126196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370971 RMS 0.000086392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024600173 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.41313 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41313 2 -0.01735 -14.16884 3 -0.01731 -13.92454 4 -0.01727 -13.68024 5 -0.01722 -13.43594 6 -0.01717 -13.19164 7 -0.01712 -12.94734 8 -0.01706 -12.70303 9 -0.01700 -12.45873 10 -0.01694 -12.21442 11 -0.01688 -11.97011 12 -0.01681 -11.72581 13 -0.01673 -11.48150 14 -0.01666 -11.23719 15 -0.01658 -10.99288 16 -0.01650 -10.74857 17 -0.01641 -10.50426 18 -0.01632 -10.25995 19 -0.01623 -10.01565 20 -0.01614 -9.77134 21 -0.01604 -9.52703 22 -0.01593 -9.28272 23 -0.01583 -9.03841 24 -0.01572 -8.79410 25 -0.01560 -8.54979 26 -0.01548 -8.30548 27 -0.01536 -8.06118 28 -0.01523 -7.81687 29 -0.01510 -7.57256 30 -0.01495 -7.32826 31 -0.01480 -7.08395 32 -0.01464 -6.83964 33 -0.01447 -6.59534 34 -0.01429 -6.35103 35 -0.01409 -6.10672 36 -0.01388 -5.86241 37 -0.01366 -5.61811 38 -0.01341 -5.37380 39 -0.01315 -5.12950 40 -0.01286 -4.88521 41 -0.01255 -4.64092 42 -0.01221 -4.39664 43 -0.01184 -4.15237 44 -0.01143 -3.90811 45 -0.01098 -3.66386 46 -0.01049 -3.41961 47 -0.00995 -3.17536 48 -0.00935 -2.93112 49 -0.00869 -2.68688 50 -0.00797 -2.44263 51 -0.00718 -2.19837 52 -0.00634 -1.95411 53 -0.00543 -1.70984 54 -0.00448 -1.46557 55 -0.00351 -1.22129 56 -0.00254 -0.97701 57 -0.00162 -0.73274 58 -0.00082 -0.48848 59 -0.00023 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48849 63 -0.00339 0.73275 64 -0.00647 0.97703 65 -0.01052 1.22132 66 -0.01536 1.46560 67 -0.02077 1.70987 68 -0.02654 1.95415 69 -0.03251 2.19842 70 -0.03853 2.44270 71 -0.04448 2.68698 72 -0.05024 2.93125 73 -0.05571 3.17553 74 -0.06082 3.41979 75 -0.06548 3.66403 76 -0.06964 3.90824 77 -0.07325 4.15238 78 -0.07630 4.39641 79 -0.07884 4.64028 80 -0.08093 4.88406 81 -0.08267 5.12790 82 -0.08414 5.37188 83 -0.08540 5.61593 84 -0.08648 5.85997 85 -0.08741 6.10396 86 -0.08822 6.34791 87 -0.08895 6.59189 88 -0.08963 6.83594 89 -0.09026 7.08008 90 -0.09087 7.32429 91 -0.09145 7.56855 92 -0.09202 7.81283 93 -0.09257 8.05712 94 -0.09310 8.30142 95 -0.09362 8.54573 96 -0.09413 8.79003 97 -0.09462 9.03434 98 -0.09510 9.27865 99 -0.09556 9.52295 100 -0.09601 9.76726 101 -0.09645 10.01157 102 -0.09687 10.25588 103 -0.09729 10.50018 104 -0.09768 10.74449 105 -0.09807 10.98880 106 -0.09845 11.23311 107 -0.09881 11.47742 108 -0.09916 11.72172 109 -0.09950 11.96603 110 -0.09983 12.21034 111 -0.10014 12.45465 112 -0.10045 12.69896 113 -0.10075 12.94327 114 -0.10103 13.18757 115 -0.10130 13.43188 116 -0.10157 13.67619 117 -0.10182 13.92050 118 -0.10207 14.16481 119 -0.10230 14.40912 120 -0.10253 14.65343 121 -0.10274 14.89773 122 -0.10295 15.14204 123 -0.10314 15.38635 124 -0.10333 15.63066 125 -0.10351 15.87496 126 -0.10369 16.11927 127 -0.10385 16.36358 128 -0.10401 16.60789 129 -0.10415 16.85220 130 -0.10429 17.09650 131 -0.10443 17.34081 132 -0.10455 17.58512 133 -0.10467 17.82943 134 -0.10478 18.07374 135 -0.10488 18.31804 136 -0.10498 18.56235 137 -0.10507 18.80666 138 -0.10515 19.05097 139 -0.10523 19.29528 140 -0.10530 19.53959 141 -0.10536 19.78390 142 -0.10541 20.02821 143 -0.10547 20.27252 144 -0.10551 20.51683 145 -0.10555 20.76114 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943060 0.743914 -1.012274 2 6 0 -0.943061 -0.743917 -1.012279 3 6 0 -1.967849 -1.416344 -0.194917 4 6 0 -2.872355 -0.729153 0.528456 5 6 0 -2.872356 0.729144 0.528458 6 6 0 -1.967849 1.416338 -0.194912 7 1 0 -1.958197 -2.506454 -0.207000 8 1 0 -3.628430 -1.228950 1.132414 9 1 0 -3.628431 1.228939 1.132417 10 1 0 -1.958197 2.506448 -0.206991 11 6 0 -0.057419 1.470157 -1.714649 12 1 0 0.717474 1.039460 -2.333555 13 1 0 -0.049428 2.549970 -1.726059 14 6 0 -0.057425 -1.470158 -1.714662 15 1 0 -0.049437 -2.549971 -1.726079 16 1 0 0.717466 -1.039458 -2.333568 17 16 0 2.121602 -0.000024 0.890444 18 8 0 3.134882 0.000019 -0.084810 19 8 0 2.007919 0.000045 2.291105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 C 1.343547 2.485923 3.780373 4.218098 3.674847 12 H 2.142546 2.771927 4.220865 4.919957 4.601553 13 H 2.137734 3.486797 4.664374 4.878975 4.045637 14 C 2.485923 1.343547 2.441770 3.674847 4.218098 15 H 3.486797 2.137733 2.703677 4.045637 4.878976 16 H 2.771927 2.142546 3.453518 4.601553 4.919956 17 S 3.683196 3.683190 4.461791 5.059869 5.059875 18 O 4.247726 4.247736 5.296798 6.082325 6.082320 19 O 4.491540 4.491560 4.898285 5.239822 5.239808 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305449 2.457889 0.000000 10 H 1.090220 5.012903 4.305449 2.493136 0.000000 11 C 2.441770 4.658262 5.305004 4.573412 2.638160 12 H 3.453519 4.924932 6.003791 5.561992 3.719347 13 H 2.703677 5.614122 5.938043 4.767103 2.439848 14 C 3.780373 2.638160 4.573412 5.305004 4.658262 15 H 4.664374 2.439848 4.767103 5.938043 5.614122 16 H 4.220865 3.719347 5.561992 6.003791 4.924932 17 S 4.461803 4.912365 5.884868 5.884877 4.912385 18 O 5.296786 5.677745 6.981002 6.980994 5.677725 19 O 4.898255 5.315368 5.883997 5.883976 5.315319 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698459 4.020152 0.000000 15 H 4.020152 3.720375 5.099941 1.079903 0.000000 16 H 2.698458 2.078918 3.720375 1.081205 1.799676 17 S 3.700821 3.666915 4.249933 3.700815 4.249921 18 O 3.874076 3.461379 4.397246 3.874101 4.397283 19 O 4.740561 4.912546 5.183860 4.740603 5.183923 16 17 18 19 16 H 0.000000 17 S 3.666916 0.000000 18 O 3.461405 1.406363 0.000000 19 O 4.912579 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963862 0.5632230 0.5347265 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133031 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174328 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851642 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847566 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369078 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369079 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C 0.053644 2 C 0.053646 3 C -0.174330 4 C -0.133031 5 C -0.133032 6 C -0.174328 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 C -0.369078 12 H 0.163994 13 H 0.158428 14 C -0.369079 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053644 2 C 0.053646 3 C -0.021895 4 C 0.015328 5 C 0.015327 6 C -0.021894 11 C -0.046656 14 C -0.046657 17 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C 0.053644 2 C 0.053646 3 C -0.174330 4 C -0.133031 5 C -0.133032 6 C -0.174328 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 C -0.369078 12 H 0.163994 13 H 0.158428 14 C -0.369079 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053644 2 C 0.053646 3 C -0.021895 4 C 0.015328 5 C 0.015327 6 C -0.021894 11 C -0.046656 14 C -0.046657 17 S 1.143274 18 O -0.576386 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0002 Z= -0.6505 Tot= 2.5798 N-N= 3.206015513544D+02 E-N=-5.697958211634D+02 KE=-3.403485763092D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.000 70.631 -51.868 0.001 77.915 This type of calculation cannot be archived. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 24 minutes 48.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:37:51 2018.